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conditions and the following disclaimer in the documentation - and/or other materials provided with the distribution. - * Neither the name of the University of California, Santa Barbara nor the - names of its contributors may be used to endorse or promote products - derived from this software without specific prior written permission. - -THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" -AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE -ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE -LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR -CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF -SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS -INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN -CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) -ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF -THE POSSIBILITY OF SUCH DAMAGE. - diff --git a/tools/moltemplate/README.TXT b/tools/moltemplate/README.TXT deleted file mode 100644 index 2e73b63744..0000000000 --- a/tools/moltemplate/README.TXT +++ /dev/null @@ -1,61 +0,0 @@ - -- Description: -- - -Moltemplate is a cross-platform text-based molecule builder for LAMMPS. - - -- Typical usage: -- - -moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] file.lt - - -- Web page: -- - -Documentation, examples, and supporting code can be downloaded at: - - http://www.moltemplate.org -The most up-to-date version of moltemplate can be downloaded here. -(After download, you can unpack the archive using: - tar xzf moltemplate_2012-3-31.tar.gz -The date will vary from version to version.) - ----------------------------------------------------- ----------- INSTALLATION INSTRUCTIONS: ------------ ----------------------------------------------------- - -This directory should contain two folders: - src/ <-- location of all python and bash scripts - common/ <-- location of shared force fields and molecules - -The ``moltemplate.sh'' script and the python scripts that it invokes are -located in the ``src/'' subdirectory. You should update your PATH environment -variable to include this directory. - -If you do not know what a PATH environment variable is, read: - http://www.linfo.org/path_env_var.html -(I receive this question often.) - -It is also a good idea to set your MOLTEMPLATE_PATH environment variable to -point to the ``common/'' subdirectory. -(Force fields and commonly used molecules will eventually be located here.) - - -- Installation example --- - -Suppose the directory with this README.TXT file is located at ~/moltemplate. - -If you use the bash shell, typically you would edit your -~/.profile, ~/.bash_profile or ~/.bashrc files to contain the following lines: - export PATH="$PATH:$HOME/moltemplate/src" - export MOLTEMPLATE_PATH="$HOME/moltemplate/common" -If you use the tcsh shell, typically you would edit your -~/.login, ~/.cshrc, or ~/.tcshrc files to contain the following lines: - setenv PATH "$PATH:$HOME/moltemplate/src" - setenv MOLTEMPLATE_PATH "$HOME/moltemplate/common" - - -- Requirements: -- - -Moltemplate requires the Bourne-shell, and a recent version of python -(2.7, 3.0 or higher), and can run on OS X, linux, or windows (if a -suitable shell environment has been installed). - - -- License: -- - -Moltemplate is available under the terms of the open-source 3-clause BSD -license. (See LICENSE.TXT.) diff --git a/tools/moltemplate/common/amber/README.TXT b/tools/moltemplate/common/amber/README.TXT deleted file mode 100644 index 3d1739801d..0000000000 --- a/tools/moltemplate/common/amber/README.TXT +++ /dev/null @@ -1,27 +0,0 @@ -This directory contains scripts used for converting AMBER parameter files -into moltemplate (.LT) format. When a newer version of the AMBER parameters -is eventually published, you can use these scripts to convert the new files -again. (Some tinkering may be necessary.) - -The main bash script is a wrapper which simply splits up the parameter (".dat") -file into fragments which (it thinks) correspond to the mass, pair, bond, -angle, dihedral, and improper section of the original .dat file. -(However sometimes it gets this wrong and you have to split it up manually!) - -Then this bash script invokes the relevant python script to convert -each section into .LT format: -amberparm_to_mass.py -amberparm_to_pair.py -amberparm_to_bond.py -amberparm_to_angle.py -amberparm_to_dihedral.py -amberparm_to_improper.py -In case this goes wrong, you may have to run these scripts manaully. - - -Find out how to run this bash script by invoking it without any arguments: - -./amberparm2lt.sh - --Andrew -2013-8-04 diff --git a/tools/moltemplate/common/amber/amberparm2lt.sh b/tools/moltemplate/common/amber/amberparm2lt.sh deleted file mode 100755 index d27897a7ba..0000000000 --- a/tools/moltemplate/common/amber/amberparm2lt.sh +++ /dev/null @@ -1,203 +0,0 @@ -#!/bin/sh - -if ! which amberparm_mass_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_mass_to_lt.py\" not found. (Update your PATH?)\n" >&2 - exit 2 -fi -if ! which amberparm_pair_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_pair_to_lt.py\" not found. (Update your PATH?)\n" >&2 - exit 2 -fi -if ! which amberparm_bond_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_bond_to_lt.py\" not found. (Update your PATH?)\n" >&2 - exit 2 -fi -if ! which amberparm_angle_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_angle_to_lt.py\" not found. (Update your PATH?)\n" >&2 - exit 2 -fi -if ! which amberparm_dihedral_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_dihedral_to_lt.py\" not found. (Update your PATH?)\n" >&2 - exit 2 -fi -if ! which amberparm_improper_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_improper_to_lt.py\" not found. (Update your PATH?)\n" >&2 - exit 2 -fi - -SYNTAX_MSG=$(cat < gaff.lt - - You can also try: -amberparm2lt.sh parm94.dat "AMBERFF94 inherits GAFF" > amberff94.lt - (However, this later usage may not work. - You may need to manually split the .dat file and run these scripts instead: - amberparm_pair_to_lt.py, amberparm_bond_to_lt.py, amberparm_angle_to_lt.py...) - Be sure that all of these .py files are in your PATH as well.) - -EOF -) - -if [ "$#" != "2" ]; then - echo "${SYNTAX_MSG}" >&2 - echo "" >&2 - echo "Error: This script requires two arguments," >&2 - echo " 1) the name of the amber parm file to be converted (eg \"gaff.dat\")" >&2 - echo " 2) the name of the moltemplate object to be created (eg \"GAFF\")" >&2 - echo " (This may include the \"inherits\" keyword and parent classes.)" >&2 - exit 1 -fi - -MOLTEMPLATE_USAGE_MSG=$(cat < "${PARM_FILE}.mass" - -# The 2nd section has the list of 2-body bond force-field params -awk -v n=2 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - | tail -n +2 \ - > "${PARM_FILE}.bond" - -# The 3rd section has the list of 3-body angle force-field params -awk -v n=3 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.angle" - -# The 4th section has the list of 4-body dihedral force-field params -awk -v n=4 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.dihedral" - -# The 5th section has the list of 4-body improper force-field params -awk -v n=5 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.improper" - -# The 6th section has the hbond-parameters (no-longer used. ignore) -awk -v n=6 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - > "${PARM_FILE}.hbond" - -# The 7th "section" is just a blank line. (skip that) - -# The 8th section has the list of non-bonded ("pair") force-field parameters -awk -v n=8 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - < "$PARM_FILE" \ - | tail -n +2 \ - > "${PARM_FILE}.pair" - - -amberparm_mass_to_lt.py < "${PARM_FILE}.mass" > "${PARM_FILE}.mass.lt" -amberparm_pair_to_lt.py < "${PARM_FILE}.pair" > "${PARM_FILE}.pair.lt" -amberparm_bond_to_lt.py < "${PARM_FILE}.bond" > "${PARM_FILE}.bond.lt" -amberparm_angle_to_lt.py < "${PARM_FILE}.angle" > "${PARM_FILE}.angle.lt" -amberparm_dihedral_to_lt.py \ - < "${PARM_FILE}.dihedral" > "${PARM_FILE}.dihedral.lt" -amberparm_improper_to_lt.py \ - < "${PARM_FILE}.improper" > "${PARM_FILE}.improper.lt" - -echo "$2 {" -echo "" -echo " # ----------------------------------------------------------------------" -#echo " # This file was automatically generated by \"common/amber/amberparm2lt.sh\"" -echo " # The basic atom nomenclature and conventions are explained here:" -echo " # http://ambermd.org/antechamber/gaff.pdf" -echo " # For reference, the original gaff.dat file and format documenation are here:" -echo " # http://ambermd.org/AmberTools-get.html" -echo " # http://ambermd.org/formats.html#parm.dat" -echo " # ----------------------------------------------------------------------" -echo "" - -cat "$PARM_FILE.mass.lt" \ - "$PARM_FILE.pair.lt" \ - "$PARM_FILE.bond.lt" \ - "$PARM_FILE.angle.lt" \ - "$PARM_FILE.dihedral.lt" \ - "$PARM_FILE.improper.lt" - -AMBER_STYLES_INIT=$(cat <0): - # sys.stderr.write('prev_n='+str(in_dihedral_coeffs[i-1][-3])+'\n') - #sys.stderr.write('n='+str(n)+'\n') - - if ((i>0) and (in_dihedral_coeffs[i-1][-3] < 0)): - - #sys.stdout.write('interation_before_append: '+str(in_dihedral_coeffs[i-1])+'\n') - assert(in_dihedral_coeffs[i-1][0] == in_dihedral_coeffs[i][0]) - in_dihedral_coeffs[i-1][-3] = -in_dihedral_coeffs[i-1][-3] - comments = in_dihedral_coeffs[i-1][-1] - in_dihedral_coeffs[i-1][-1] = Kn - in_dihedral_coeffs[i-1].append(n) - in_dihedral_coeffs[i-1].append(dn) - in_dihedral_coeffs[i-1].append(comments) - #sys.stdout.write('interation_after_append: '+str(in_dihedral_coeffs[i-1])+'\n') - del in_dihedral_coeffs[i] - - #elif len(in_dihedral_coeffs) < 3: - # del in_dihedral_coeffs[i] - else: - i += 1 - - - -for i in range(0, len(in_dihedral_coeffs)): - type_str = in_dihedral_coeffs[i][0] - params = in_dihedral_coeffs[i][1:] - params = map(str, params) - num_fourier_terms = (len(params)-1)/3 - dihedral_coeff_str = 'dihedral_coeff '+type_str+' '+\ - dihedral_style_name+' '+\ - str(num_fourier_terms)+' '+ \ - ' '.join(params) - in_dihedral_coeffs[i] = dihedral_coeff_str - -# ---- finished processing dihedral fourier series ---- - - -sys.stdout.write(' write_once(\"In Settings\") {\n ') -sys.stdout.write('\n '.join(in_dihedral_coeffs)+'\n') -sys.stdout.write(' } # (end of dihedral_coeffs)\n') - - - - - -sys.stdout.write('\n') - -sys.stdout.write(' write_once("Data Dihedrals By Type") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - - sys.stdout.write(' '+dihedraltype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - -sys.stdout.write(' } # (end of Dihedrals By Type)\n') -sys.stdout.write('\n') - - -""" - - 6 - ***** INPUT FOR DIHEDRAL PARAMETERS ***** - - IPT , JPT , KPT , LPT , IDIVF , PK , PHASE , PN - - FORMAT(A2,1X,A2,1X,A2,1X,A2,I4,3F15.2) - - IPT, ... The atom symbols for the atoms forming a dihedral - angle. If IPT .eq. 'X ' .and. LPT .eq. 'X ' then - any dihedrals in the system involving the atoms "JPT" and - and "KPT" are assigned the same parameters. This is - called the general dihedral type and is of the form - "X "-"JPT"-"KPT"-"X ". - - IDIVF The factor by which the torsional barrier is divided. - Consult Weiner, et al., JACS 106:765 (1984) p. 769 for - details. Basically, the actual torsional potential is - - (PK/IDIVF) * (1 + cos(PN*phi - PHASE)) - - PK The barrier height divided by a factor of 2. - - PHASE The phase shift angle in the torsional function. - - The unit is degrees. - - PN The periodicity of the torsional barrier. - NOTE: If PN .lt. 0.0 then the torsional potential - is assumed to have more than one term, and the - values of the rest of the terms are read from the - next cards until a positive PN is encountered. The - negative value of pn is used only for identifying - the existence of the next term and only the - absolute value of PN is kept. - - The input is terminated by a blank card. -""" diff --git a/tools/moltemplate/common/amber/amberparm_improper_to_lt.py b/tools/moltemplate/common/amber/amberparm_improper_to_lt.py deleted file mode 100755 index 0bf36697f7..0000000000 --- a/tools/moltemplate/common/amber/amberparm_improper_to_lt.py +++ /dev/null @@ -1,62 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() -improper_style_name = 'cvff' - -sys.stdout.write(' write_once("In Settings") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - - tokens= line[11:].split() - Kn = float(tokens[0]) - dn = float(tokens[1]) - n = int(float(tokens[2])) - comments=' '.join(tokens[3:]) - - if (dn < 0.001): - sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+' # '+comments+'\n') - elif (179.999 < abs(dn) < 180.001): - sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+' # '+comments+'\n') - else: - sys.stderr.write('Error: Illegal bondImproper parameters:\n' - ' As of 2013-8-03, LAMMPS doens hot have an improper style\n' - ' which can handle impropers with gamma != 0 or 180\n') - exit(-1) - - - -sys.stdout.write(' } # (end of improper_coeffs)\n') -sys.stdout.write('\n') -sys.stdout.write(' write_once("Data Impropers By Type") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - atypes = line[:11].split('-') - atype1 = atypes[0].strip() - atype2 = atypes[1].strip() - atype3 = atypes[2].strip() - atype4 = atypes[3].strip() - at1 = atype1.replace('X','*') - at2 = atype2.replace('X','*') - at3 = atype3.replace('X','*') - at4 = atype4.replace('X','*') - impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 - - sys.stdout.write(' '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - -sys.stdout.write(' } # (end of Impropers By Type)\n') -sys.stdout.write('\n') - diff --git a/tools/moltemplate/common/amber/amberparm_mass_to_lt.py b/tools/moltemplate/common/amber/amberparm_mass_to_lt.py deleted file mode 100755 index 818b1fa303..0000000000 --- a/tools/moltemplate/common/amber/amberparm_mass_to_lt.py +++ /dev/null @@ -1,19 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() - -sys.stdout.write(' write_once(\"Data Masses\") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - tokens= line.split() - atype = tokens[0] - mass=tokens[1] - # what is the next number? (the one in tokens[2]?) - comments=' '.join(tokens[3:]) - sys.stdout.write(' @atom:'+atype+' '+mass+' # '+comments+'\n') - -sys.stdout.write(' } # (end of masses)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/common/amber/amberparm_pair_to_lt.py b/tools/moltemplate/common/amber/amberparm_pair_to_lt.py deleted file mode 100755 index 3bb9ddea52..0000000000 --- a/tools/moltemplate/common/amber/amberparm_pair_to_lt.py +++ /dev/null @@ -1,31 +0,0 @@ -#!/usr/bin/env python - -import sys - -lines_gaff = sys.stdin.readlines() - -#pair_style = 'lj/charmm/coul/long' - - # NOTE: Long-range coulombic forces were disabled intentionally. (See below) - # If you want to use long-range electrostatics, uncomment these lines: - # Instead I use hybrid lj/charmm/coul/charmm by default, because - # LAMMPS complains if you attempt to use lj/charmm/coul/long on a - # system if it does not contain any charged particles. - # Currently, moltemplate does not assign atomic charge, - # so this problem occurs frequently. - -pair_style = 'lj/charmm/coul/charmm' - -sys.stdout.write(' write_once(\"In Settings\") {\n') - -for i in range(0, len(lines_gaff)): - line = lines_gaff[i] - tokens= line.split() - atype = tokens[0] - sig=tokens[1] - eps=tokens[2] - comments=' '.join(tokens[3:]) - sys.stdout.write(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig+' # '+comments+'\n') - -sys.stdout.write(' } # (end of pair_coeffs)\n') -sys.stdout.write('\n') diff --git a/tools/moltemplate/common/gaff.lt b/tools/moltemplate/common/gaff.lt deleted file mode 100644 index 16d002081a..0000000000 --- a/tools/moltemplate/common/gaff.lt +++ /dev/null @@ -1,11393 +0,0 @@ -# This is the January 2013 version of GAFF (from AmberTools13). -#################################################################### -# To use this, LAMMPS currently must be compiled with the USER-MISC package. -# (Type "make yes-user-misc" into the shell before compiling LAMMPS.) -#################################################################### -# This moltemplate (LT) file was generated automatically using -# amberparm2lt.sh gaff.dat GAFF -#################################################################### -# Background information and usage explanation: -# This file contanis a list of atom types and rules for generating bonded -# interactions between these atoms (hopefully) according to AMBER conventions. -# By using the atom types shown below in your own molecules, bonds and angular -# interactions will be automatically generated. -# AMBER (GAFF) force-field parameters will also be assigned to each angle -# interaction (according to these atom types). -# One way to apply the GAFF force field to a particular type of molecule, is -# to use the "inherits" keyword when you define that molecule. For example: -# import("gaff.lt") -# MoleculeType inherits GAFF { -# write_once("Data Atoms") { -# $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285 -# $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382 -# : : : -# } -# } -#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.) -#################################################################### -# Moltemplate can not assign atom charge. You must assign atomic -# charges yourself. (Moltemplate is only a simple text manipulation tool.) -#################################################################### - - -GAFF { - - # ---------------------------------------------------------------------- - # The basic atom nomenclature and conventions are explained here: - # http://ambermd.org/antechamber/gaff.pdf - # For reference, the original gaff.dat file and format documenation are here: - # http://ambermd.org/AmberTools-get.html - # http://ambermd.org/formats.html#parm.dat - # ---------------------------------------------------------------------- - - write_once("Data Masses") { - @atom:c 12.01 # Sp2 C carbonyl group - @atom:c1 12.01 # Sp C - @atom:c2 12.01 # Sp2 C - @atom:c3 12.01 # Sp3 C - @atom:ca 12.01 # Sp2 C in pure aromatic systems - @atom:cp 12.01 # Head Sp2 C that connect two rings in biphenyl sys. - @atom:cq 12.01 # Head Sp2 C that connect two rings in biphenyl sys. identical to cp - @atom:cc 12.01 # Sp2 carbons in non-pure aromatic systems - @atom:cd 12.01 # Sp2 carbons in non-pure aromatic systems, identical to cc - @atom:ce 12.01 # Inner Sp2 carbons in conjugated systems - @atom:cf 12.01 # Inner Sp2 carbons in conjugated systems, identical to ce - @atom:cg 12.01 # Inner Sp carbons in conjugated systems - @atom:ch 12.01 # Inner Sp carbons in conjugated systems, identical to cg - @atom:cx 12.01 # Sp3 carbons in triangle systems - @atom:cy 12.01 # Sp3 carbons in square systems - @atom:cu 12.01 # Sp2 carbons in triangle systems - @atom:cv 12.01 # Sp2 carbons in square systems - @atom:cz 12.01 # Sp2 carbon in guanidine group - @atom:h1 1.008 # H bonded to aliphatic carbon with 1 electrwd. group - @atom:h2 1.008 # H bonded to aliphatic carbon with 2 electrwd. group - @atom:h3 1.008 # H bonded to aliphatic carbon with 3 electrwd. group - @atom:h4 1.008 # H bonded to non-sp3 carbon with 1 electrwd. group - @atom:h5 1.008 # H bonded to non-sp3 carbon with 2 electrwd. group - @atom:ha 1.008 # H bonded to aromatic carbon - @atom:hc 1.008 # H bonded to aliphatic carbon without electrwd. group - @atom:hn 1.008 # H bonded to nitrogen atoms - @atom:ho 1.008 # Hydroxyl group - @atom:hp 1.008 # H bonded to phosphate - @atom:hs 1.008 # Hydrogen bonded to sulphur - @atom:hw 1.008 # Hydrogen in water - @atom:hx 1.008 # H bonded to C next to positively charged group - @atom:f 19.00 # Fluorine - @atom:cl 35.45 # Chlorine - @atom:br 79.90 # Bromine - @atom:i 126.9 # Iodine - @atom:n 14.01 # Sp2 nitrogen in amide groups - @atom:n1 14.01 # Sp N - @atom:n2 14.01 # aliphatic Sp2 N with two connected atoms - @atom:n3 14.01 # Sp3 N with three connected atoms - @atom:n4 14.01 # Sp3 N with four connected atoms - @atom:na 14.01 # Sp2 N with three connected atoms - @atom:nb 14.01 # Sp2 N in pure aromatic systems - @atom:nc 14.01 # Sp2 N in non-pure aromatic systems - @atom:nd 14.01 # Sp2 N in non-pure aromatic systems, identical to nc - @atom:ne 14.01 # Inner Sp2 N in conjugated systems - @atom:nf 14.01 # Inner Sp2 N in conjugated systems, identical to ne - @atom:nh 14.01 # Amine N connected one or more aromatic rings - @atom:no 14.01 # Nitro N - @atom:o 16.00 # Oxygen with one connected atom - @atom:oh 16.00 # Oxygen in hydroxyl group - @atom:os 16.00 # Ether and ester oxygen - @atom:ow 16.00 # Oxygen in water - @atom:p2 30.97 # Phosphate with two connected atoms - @atom:p3 30.97 # Phosphate with three connected atoms, such as PH3 - @atom:p4 30.97 # Phosphate with three connected atoms, such as O=P(CH3)2 - @atom:p5 30.97 # Phosphate with four connected atoms, such as O=P(OH)3 - @atom:pb 30.97 # Sp2 P in pure aromatic systems - @atom:pc 30.97 # Sp2 P in non-pure aromatic systems - @atom:pd 30.97 # Sp2 P in non-pure aromatic systems, identical to pc - @atom:pe 30.97 # Inner Sp2 P in conjugated systems - @atom:pf 30.97 # Inner Sp2 P in conjugated systems, identical to pe - @atom:px 30.97 # Special p4 in conjugated systems - @atom:py 30.97 # Special p5 in conjugated systems - @atom:s 32.06 # S with one connected atom - @atom:s2 32.06 # S with two connected atom, involved at least one double bond - @atom:s4 32.06 # S with three connected atoms - @atom:s6 32.06 # S with four connected atoms - @atom:sh 32.06 # Sp3 S connected with hydrogen - @atom:ss 32.06 # Sp3 S in thio-ester and thio-ether - @atom:sx 32.06 # Special s4 in conjugated systems - @atom:sy 32.06 # Special s6 in conjugated systems - } # (end of masses) - - write_once("In Settings") { - pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/charmm 0.0157 1.3870 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/charmm 0.0157 1.2870 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/charmm 0.0157 1.1870 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/charmm 0.0150 1.4090 # Spellmeyer, one electrowithdr. neighbor - pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/charmm 0.0150 1.3590 # Spellmeyer, two electrowithdr. neighbor - pair_coeff @atom:ha @atom:ha lj/charmm/coul/charmm 0.0150 1.4590 # Spellmeyer - pair_coeff @atom:hc @atom:hc lj/charmm/coul/charmm 0.0157 1.4870 # OPLS - pair_coeff @atom:hn @atom:hn lj/charmm/coul/charmm 0.0157 0.6000 # !Ferguson base pair geom. - pair_coeff @atom:ho @atom:ho lj/charmm/coul/charmm 0.0000 0.0000 # OPLS Jorgensen, JACS,110,(1988),1657 - pair_coeff @atom:hp @atom:hp lj/charmm/coul/charmm 0.0157 0.6000 # same to hs (be careful !) - pair_coeff @atom:hs @atom:hs lj/charmm/coul/charmm 0.0157 0.6000 # W. Cornell CH3SH --> CH3OH FEP - pair_coeff @atom:hw @atom:hw lj/charmm/coul/charmm 0.0000 0.0000 # OPLS Jorgensen, JACS,110,(1988),1657 - pair_coeff @atom:hx @atom:hx lj/charmm/coul/charmm 0.0157 1.1000 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:o @atom:o lj/charmm/coul/charmm 0.2100 1.6612 # OPLS - pair_coeff @atom:oh @atom:oh lj/charmm/coul/charmm 0.2104 1.7210 # OPLS - pair_coeff @atom:os @atom:os lj/charmm/coul/charmm 0.1700 1.6837 # OPLS ether - pair_coeff @atom:ow @atom:ow lj/charmm/coul/charmm 0.1520 1.7683 # TIP3P water model - pair_coeff @atom:c @atom:c lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/charmm 0.2100 1.9080 # cp C DLM 11/2007 well depth from OPLS replacing 0.0860 - pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/charmm 0.0860 1.9080 # sp2 atom in the middle of C=CD-CD=C - pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/charmm 0.1094 1.9080 # OPLS - pair_coeff @atom:ca @atom:ca lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cc @atom:cc lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cd @atom:cd lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:ce @atom:ce lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cf @atom:cf lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cg @atom:cg lj/charmm/coul/charmm 0.2100 1.9080 # DLM 12/2007 as c1 - pair_coeff @atom:ch @atom:ch lj/charmm/coul/charmm 0.2100 1.9080 # DLM 12/2007 as c1 - pair_coeff @atom:cp @atom:cp lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cq @atom:cq lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cu @atom:cu lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cv @atom:cv lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cx @atom:cx lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cy @atom:cy lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:cz @atom:cz lj/charmm/coul/charmm 0.0860 1.9080 # OPLS - pair_coeff @atom:n @atom:n lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:na @atom:na lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:nb @atom:nb lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:nc @atom:nc lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:nd @atom:nd lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:ne @atom:ne lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:nf @atom:nf lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:nh @atom:nh lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:no @atom:no lj/charmm/coul/charmm 0.1700 1.8240 # OPLS - pair_coeff @atom:s @atom:s lj/charmm/coul/charmm 0.2500 2.0000 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/charmm 0.2500 2.0000 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/charmm 0.2500 2.0000 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/charmm 0.2500 2.0000 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sx @atom:sx lj/charmm/coul/charmm 0.2500 2.0000 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sy @atom:sy lj/charmm/coul/charmm 0.2500 2.0000 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sh @atom:sh lj/charmm/coul/charmm 0.2500 2.0000 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:ss @atom:ss lj/charmm/coul/charmm 0.2500 2.0000 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:pb @atom:pb lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:pc @atom:pc lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:pd @atom:pd lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:pe @atom:pe lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:pf @atom:pf lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:px @atom:px lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:py @atom:py lj/charmm/coul/charmm 0.2000 2.1000 # JCC,7,(1986),230; - pair_coeff @atom:f @atom:f lj/charmm/coul/charmm 0.061 1.75 # Gough et al. JCC 13,(1992),963. - pair_coeff @atom:cl @atom:cl lj/charmm/coul/charmm 0.265 1.948 # Fox, JPCB,102,8070,(98),flex.mdl CHCl3 - pair_coeff @atom:br @atom:br lj/charmm/coul/charmm 0.420 2.02 # Junmei, 2010 - pair_coeff @atom:i @atom:i lj/charmm/coul/charmm 0.50 2.15 # Junmei, 2010 - } # (end of pair_coeffs) - - write_once("In Settings") { - bond_coeff @bond:ow-hw harmonic 553.0 0.9572 # TIP3P_Water 1 - bond_coeff @bond:br-br harmonic 123.2 2.5420 # SOURCE1 4 0.0000 - bond_coeff @bond:br-c1 harmonic 352.7 1.7870 # SOURCE2 4 0.0024 - bond_coeff @bond:br-c2 harmonic 278.7 1.8830 # SOURCE1 31 0.0000 - bond_coeff @bond:br-c harmonic 240.3 1.9460 # SOURCE2 2 0.0285 - bond_coeff @bond:br-c3 harmonic 229.5 1.9660 # SOURCE1 100 0.0000 - bond_coeff @bond:br-ca harmonic 269.6 1.8970 # SOURCE1 127 0.0058 - bond_coeff @bond:br-cc harmonic 277.6 1.8847 # SOURCE4 39 0.0068 - bond_coeff @bond:br-cx harmonic 261.4 1.9100 # SOURCE1 8 0.0000 - bond_coeff @bond:br-i harmonic 142.4 2.6710 # SOURCE1 2 0.0245 - bond_coeff @bond:br-n1 harmonic 330.4 1.8600 # SOUECE3 1 - bond_coeff @bond:br-n2 harmonic 219.0 2.0380 # SOURCE3 5 0.1082 - bond_coeff @bond:br-n harmonic 320.2 1.8730 # SOURCE3 4 0.0046 - bond_coeff @bond:br-n3 harmonic 265.9 1.9520 # SOURCE3 2 0.0000 - bond_coeff @bond:br-n4 harmonic 282.4 1.9260 # SOURCE3 3 0.0013 - bond_coeff @bond:br-na harmonic 237.3 2.0020 # SOURCE3 7 0.2156 - bond_coeff @bond:br-nh harmonic 270.9 1.9440 # SOURCE3 1 0.0000 - bond_coeff @bond:br-no harmonic 191.0 2.1010 # SOURCE3 1 0.0000 - bond_coeff @bond:br-o harmonic 278.9 1.8000 # SOUECE3 1 - bond_coeff @bond:br-oh harmonic 237.2 1.8660 # SOURCE3 1 0.0000 - bond_coeff @bond:br-os harmonic 225.6 1.8870 # SOURCE3 2 0.0000 - bond_coeff @bond:br-p2 harmonic 174.3 2.2100 # SOURCE3 9 0.0510 - bond_coeff @bond:br-p3 harmonic 167.0 2.2310 # SOURCE3 3 0.0101 - bond_coeff @bond:br-p4 harmonic 188.8 2.1710 # SOUECE3 1 - bond_coeff @bond:br-p5 harmonic 179.3 2.1960 # SOURCE3 3 0.0099 - bond_coeff @bond:br-s harmonic 170.6 2.2200 # SOUECE3 1 - bond_coeff @bond:br-s4 harmonic 134.3 2.3410 # SOURCE3 1 0.0000 - bond_coeff @bond:br-s6 harmonic 172.7 2.2140 # SOURCE3 3 0.0443 - bond_coeff @bond:br-sh harmonic 174.4 2.2090 # SOURCE3 1 0.0000 - bond_coeff @bond:br-ss harmonic 176.6 2.2030 # SOURCE3 3 0.0035 - bond_coeff @bond:c1-c1 harmonic 986.2 1.1810 # SOURCE1 265 0.0031 - bond_coeff @bond:c1-c2 harmonic 625.0 1.3070 # SOURCE1 18 0.0000 - bond_coeff @bond:c1-c3 harmonic 368.3 1.4700 # SOURCE1 215 0.0017 - bond_coeff @bond:c1-ca harmonic 404.1 1.4400 # SOUECE3 1 - bond_coeff @bond:c1-ce harmonic 607.4 1.3153 # SOURCE4 6 0.0086 - bond_coeff @bond:c1-cg harmonic 845.8 1.2220 # SOURCE3 22 0.0101 - bond_coeff @bond:c1-ch harmonic 845.8 1.2220 # SOURCE3 22 same_as_c1-cg - bond_coeff @bond:c1-cl harmonic 419.7 1.6310 # SOURCE2 6 0.0050 - bond_coeff @bond:c1-cx harmonic 399.1 1.4440 # SOURCE1 38 0.0000 - bond_coeff @bond:c1-f harmonic 469.4 1.2700 # SOURCE2 2 0.0085 - bond_coeff @bond:c1-ha harmonic 375.9 1.0660 # SOURCE3 63 0.0035 - bond_coeff @bond:c1-hc harmonic 385.6 1.0600 # SOUECE3 1 - bond_coeff @bond:c1-i harmonic 318.8 1.9890 # SOURCE2 4 0.0032 - bond_coeff @bond:c1-n1 harmonic 1014.5 1.1380 # SOURCE1 170 0.0055 - bond_coeff @bond:c1-n2 harmonic 769.8 1.2100 # SOURCE3 5 0.0115 - bond_coeff @bond:c1-n3 harmonic 409.8 1.3920 # SOURCE2 1 0.0000 - bond_coeff @bond:c1-n4 harmonic 378.2 1.4170 # SOURCE3 3 0.0032 - bond_coeff @bond:c1-n harmonic 503.0 1.3300 # SOUECE3 1 - bond_coeff @bond:c1-na harmonic 452.0 1.3620 # SOURCE3 8 0.0034 - bond_coeff @bond:c1-ne harmonic 803.3 1.1986 # SOURCE4 10 0.0088 - bond_coeff @bond:c1-nf harmonic 803.3 1.1986 # SOURCE4 10 same_as_c1-ne - bond_coeff @bond:c1-nh harmonic 485.0 1.3408 # SOURCE4 11 0.0037 - bond_coeff @bond:c1-no harmonic 393.0 1.4050 # SOURCE3 3 0.0005 - bond_coeff @bond:c1-o harmonic 777.0 1.1660 # SOURCE2 9 0.0052 - bond_coeff @bond:c1-oh harmonic 435.6 1.3260 # SOURCE3 1 0.0000 - bond_coeff @bond:c1-os harmonic 437.1 1.3250 # SOURCE3 3 0.0148 - bond_coeff @bond:c1-p2 harmonic 289.3 1.7700 # SOUECE3 1 - bond_coeff @bond:c1-p3 harmonic 275.1 1.7900 # SOUECE3 1 - bond_coeff @bond:c1-p4 harmonic 275.1 1.7900 # SOUECE3 1 - bond_coeff @bond:c1-p5 harmonic 302.2 1.7530 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-s2 harmonic 410.0 1.5950 # SOURCE3 1 0.0000 - bond_coeff @bond:c1-s harmonic 371.8 1.6300 # SOURCE1 14 0.0000 - bond_coeff @bond:c1-s4 harmonic 272.9 1.7460 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-s6 harmonic 290.4 1.7220 # SOURCE3 2 0.0000 - bond_coeff @bond:c1-sh harmonic 324.5 1.6800 # SOUECE3 1 - bond_coeff @bond:c1-ss harmonic 325.4 1.6790 # SOURCE1 10 0.0000 - bond_coeff @bond:c2-c2 harmonic 589.7 1.3240 # SOURCE1 974 0.0096 - bond_coeff @bond:c2-c3 harmonic 328.3 1.5080 # SOURCE1 2536 0.0021 - bond_coeff @bond:c2-ca harmonic 357.2 1.4800 # SOUECE3 1 - bond_coeff @bond:c2-cc harmonic 522.6 1.3600 # SOURCE1 771 0.0185 - bond_coeff @bond:c2-cd harmonic 522.6 1.3600 # SOURCE1 771 0.0185 - bond_coeff @bond:c2-ce harmonic 560.5 1.3390 # SOURCE3 62 0.0128 - bond_coeff @bond:c2-cf harmonic 560.5 1.3390 # SOURCE3 62 same_as_c2-ce - bond_coeff @bond:c2-cl harmonic 328.8 1.7220 # SOURCE1 163 0.0098 - bond_coeff @bond:c2-cu harmonic 573.9 1.3320 # SOURCE2 1 0.0000 - bond_coeff @bond:c2-cx harmonic 353.3 1.4836 # SOURCE4 26 0.0064 - bond_coeff @bond:c2-cy harmonic 331.7 1.5046 # SOURCE4 9 0.0053 - bond_coeff @bond:c2-f harmonic 368.7 1.3400 # SOURCE1 34 0.0000 - bond_coeff @bond:c2-h4 harmonic 348.6 1.0840 # SOURCE3 40 0.0058 - bond_coeff @bond:c2-h5 harmonic 338.0 1.0915 # SOURCE4 42 0.0017 - bond_coeff @bond:c2-ha harmonic 344.3 1.0870 # SOURCE3 797 0.0046 - bond_coeff @bond:c2-hc harmonic 344.3 1.0870 # SOURCE3 789 0.0046 - bond_coeff @bond:c2-hx harmonic 350.1 1.0830 # SOURCE3 3 0.0008 - bond_coeff @bond:c2-i harmonic 223.2 2.1530 # SOURCE3 2 0.0000 - bond_coeff @bond:c2-n1 harmonic 546.0 1.3060 # SOURCE3 4 0.0161 - bond_coeff @bond:c2-n2 harmonic 581.1 1.2880 # SOURCE1 103 0.0100 - bond_coeff @bond:c2-n3 harmonic 486.3 1.3400 # SOUECE3 1 - bond_coeff @bond:c2-n harmonic 390.5 1.4070 # SOURCE3 9 0.0124 - bond_coeff @bond:c2-n4 harmonic 309.1 1.4820 # SOURCE3 5 0.0064 - bond_coeff @bond:c2-na harmonic 411.1 1.3910 # SOURCE3 31 0.0289 - bond_coeff @bond:c2-nc harmonic 533.0 1.3130 # SOURCE1 99 0.0095 - bond_coeff @bond:c2-nd harmonic 533.0 1.3130 # SOURCE1 99 same_as_c2-nc - bond_coeff @bond:c2-ne harmonic 597.7 1.2800 # SOURCE3 37 0.0110 - bond_coeff @bond:c2-nf harmonic 597.7 1.2800 # SOURCE3 37 same_as_c2-ne - bond_coeff @bond:c2-nh harmonic 462.6 1.3550 # SOURCE3 38 0.0413 - bond_coeff @bond:c2-no harmonic 345.6 1.4457 # SOURCE4 7 0.0087 - bond_coeff @bond:c2-o harmonic 623.6 1.2244 # SOURCE4 15 0.0036 - bond_coeff @bond:c2-oh harmonic 425.4 1.3330 # SOURCE1 53 0.0000 - bond_coeff @bond:c2-os harmonic 392.6 1.3570 # SOURCE1 315 0.0097 - bond_coeff @bond:c2-p2 harmonic 375.9 1.6700 # SOURCE3 62 0.0147 - bond_coeff @bond:c2-p3 harmonic 246.6 1.8340 # SOURCE3 5 0.0042 - bond_coeff @bond:c2-p4 harmonic 254.0 1.8220 # SOUECE3 1 - bond_coeff @bond:c2-p5 harmonic 228.2 1.8658 # SOURCE4 5 0.0025 - bond_coeff @bond:c2-pe harmonic 355.3 1.6910 # SOURCE3 52 0.0542 - bond_coeff @bond:c2-pf harmonic 355.3 1.6910 # SOURCE3 52 same_as_c2-pe - bond_coeff @bond:c2-s2 harmonic 393.1 1.6100 # SOURCE2 1 0.0000 - bond_coeff @bond:c2-s harmonic 281.5 1.7340 # SOURCE3 4 0.0034 - bond_coeff @bond:c2-s4 harmonic 263.2 1.7600 # SOUECE3 1 - bond_coeff @bond:c2-s6 harmonic 263.2 1.7600 # SOUECE3 1 - bond_coeff @bond:c2-sh harmonic 252.0 1.7771 # SOURCE4 5 0.0037 - bond_coeff @bond:c2-ss harmonic 280.0 1.7360 # SOURCE1 209 0.0155 - bond_coeff @bond:c3-c3 harmonic 303.1 1.5350 # SOURCE1 14664 0.0048 - bond_coeff @bond:c3-ca harmonic 323.5 1.5130 # SOURCE1 1813 0.0000 - bond_coeff @bond:c3-cc harmonic 337.3 1.4990 # SOURCE3 50 0.0096 - bond_coeff @bond:c3-cd harmonic 337.3 1.4990 # SOURCE3 50 0.0096 - bond_coeff @bond:c3-ce harmonic 331.3 1.5050 # SOURCE3 9 0.0024 - bond_coeff @bond:c3-cf harmonic 331.3 1.5050 # SOURCE3 9 same_as_c3-ce - bond_coeff @bond:c3-cl harmonic 279.0 1.7860 # SOURCE1 267 0.0194 - bond_coeff @bond:c3-cu harmonic 359.4 1.4780 # SOURCE1 7 0.0000 - bond_coeff @bond:c3-cv harmonic 347.6 1.4890 # SOURCE1 11 0.0000 - bond_coeff @bond:c3-cx harmonic 322.5 1.5140 # SOURCE1 712 0.0045 - bond_coeff @bond:c3-cy harmonic 308.5 1.5290 # SOURCE1 376 0.0000 - bond_coeff @bond:c3-f harmonic 363.8 1.3440 # SOURCE1 617 0.0281 - bond_coeff @bond:c3-h1 harmonic 335.9 1.0930 # SOURCE3 2175 0.0082 - bond_coeff @bond:c3-h2 harmonic 326.4 1.1000 # SOURCE3 66 0.0280 - bond_coeff @bond:c3-h3 harmonic 333.4 1.0948 # SOURCE4 25 0.0026 - bond_coeff @bond:c3-hc harmonic 337.3 1.0920 # SOURCE3 2815 0.0059 - bond_coeff @bond:c3-hx harmonic 338.7 1.0910 # SOURCE3 146 0.0066 - bond_coeff @bond:c3-i harmonic 219.1 2.1620 # SOURCE1 15 0.0000 - bond_coeff @bond:c3-n1 harmonic 325.1 1.4700 # SOURCE3 0 - bond_coeff @bond:c3-n2 harmonic 313.8 1.4770 # SOURCE1 129 0.0138 - bond_coeff @bond:c3-n harmonic 330.6 1.4600 # SOURCE1 187 0.0079 - bond_coeff @bond:c3-n3 harmonic 320.6 1.4700 # SOURCE1 1678 0.0017 - bond_coeff @bond:c3-n4 harmonic 293.6 1.4990 # SOURCE1 1370 0.0000 - bond_coeff @bond:c3-na harmonic 334.7 1.4560 # SOURCE3 23 0.0119 - bond_coeff @bond:c3-nc harmonic 334.7 1.4560 # SOURCE3 9 0.0109 - bond_coeff @bond:c3-nd harmonic 334.7 1.4560 # SOURCE3 9 same_as_c3-nc - bond_coeff @bond:c3-nh harmonic 332.7 1.4580 # SOURCE3 27 0.0085 - bond_coeff @bond:c3-no harmonic 265.4 1.5330 # SOURCE1 83 0.0212 - bond_coeff @bond:c3-o harmonic 449.9 1.3165 # SOURCE4 8 0.0193 - bond_coeff @bond:c3-oh harmonic 314.1 1.4260 # SOURCE1 914 0.0129 - bond_coeff @bond:c3-os harmonic 301.5 1.4390 # SOURCE1 3123 0.0126 - bond_coeff @bond:c3-p2 harmonic 234.3 1.8550 # SOURCE3 9 0.0125 - bond_coeff @bond:c3-p3 harmonic 240.6 1.8440 # SOURCE3 109 0.0107 - bond_coeff @bond:c3-p4 harmonic 247.2 1.8330 # SOURCE3 29 0.0138 - bond_coeff @bond:c3-p5 harmonic 259.7 1.8130 # SOURCE1 84 0.0000 - bond_coeff @bond:c3-px harmonic 252.7 1.8240 # SOURCE3 28 0.0098 - bond_coeff @bond:c3-py harmonic 259.7 1.8130 # SOURCE3 13 0.0163 - bond_coeff @bond:c3-s harmonic 212.9 1.8450 # SOURCE3 4 0.0185 - bond_coeff @bond:c3-s4 harmonic 233.8 1.8070 # SOURCE1 139 0.0023 - bond_coeff @bond:c3-s6 harmonic 254.0 1.7740 # SOURCE1 118 0.0103 - bond_coeff @bond:c3-sh harmonic 225.3 1.8220 # SOURCE3 12 0.0051 - bond_coeff @bond:c3-ss harmonic 225.8 1.8210 # SOURCE1 358 0.0075 - bond_coeff @bond:c3-sx harmonic 232.6 1.8090 # SOURCE3 30 0.0067 - bond_coeff @bond:c3-sy harmonic 248.9 1.7820 # SOURCE3 31 0.0039 - bond_coeff @bond:ca-ca harmonic 478.4 1.3870 # SOURCE1 6228 0.0147 - bond_coeff @bond:ca-cc harmonic 411.7 1.4340 # SOURCE1 80 0.0000 - bond_coeff @bond:ca-cd harmonic 411.7 1.4340 # SOURCE1 80 0.0000 - bond_coeff @bond:ca-ce harmonic 366.0 1.4720 # SOURCE1 71 0.0030 - bond_coeff @bond:ca-cf harmonic 366.0 1.4720 # SOURCE1 71 0.0030 - bond_coeff @bond:ca-cg harmonic 406.6 1.4380 # SOURCE1 71 0.0045 - bond_coeff @bond:ca-ch harmonic 406.6 1.4380 # SOURCE1 71 0.0045 - bond_coeff @bond:ca-cl harmonic 322.8 1.7290 # SOURCE1 704 0.0095 - bond_coeff @bond:ca-cp harmonic 466.1 1.3950 # SOURCE3 14 0.0110 - bond_coeff @bond:ca-cq harmonic 457.4 1.4009 # SOURCE4 14 0.0058 - bond_coeff @bond:ca-cx harmonic 350.8 1.4860 # SOURCE1 98 0.0118 - bond_coeff @bond:ca-cy harmonic 323.0 1.5135 # SOURCE4 8 0.0043 - bond_coeff @bond:ca-f harmonic 363.8 1.3440 # SOURCE1 205 0.0089 - bond_coeff @bond:ca-h4 harmonic 342.9 1.0880 # SOURCE3 57 0.0026 - bond_coeff @bond:ca-h5 harmonic 347.2 1.0850 # SOURCE3 15 0.0048 - bond_coeff @bond:ca-ha harmonic 344.3 1.0870 # SOURCE3 1496 0.0045 - bond_coeff @bond:ca-i harmonic 252.4 2.0950 # SOURCE1 51 0.0000 - bond_coeff @bond:ca-n1 harmonic 398.1 1.4000 # SOURCE3 0 - bond_coeff @bond:ca-n2 harmonic 551.6 1.3030 # SOURCE4 7 0.0058 - bond_coeff @bond:ca-n harmonic 372.3 1.4220 # SOURCE3 9 0.0098 - bond_coeff @bond:ca-n4 harmonic 325.6 1.4650 # SOURCE1 23 0.0000 - bond_coeff @bond:ca-na harmonic 470.3 1.3500 # SOURCE1 150 0.0103 - bond_coeff @bond:ca-nb harmonic 483.1 1.3420 # SOURCE3 104 0.0076 - bond_coeff @bond:ca-nc harmonic 492.9 1.3360 # SOURCE1 1826 0.0020 - bond_coeff @bond:ca-nd harmonic 492.9 1.3360 # SOURCE1 1826 0.0020 - bond_coeff @bond:ca-ne harmonic 361.8 1.4310 # SOURCE1 52 0.0000 - bond_coeff @bond:ca-nf harmonic 361.8 1.4310 # SOURCE1 52 0.0000 - bond_coeff @bond:ca-nh harmonic 449.0 1.3640 # SOURCE1 137 0.0085 - bond_coeff @bond:ca-no harmonic 322.6 1.4680 # SOURCE1 556 0.0000 - bond_coeff @bond:ca-o harmonic 610.0 1.2304 # SOURCE4 5 0.0026 - bond_coeff @bond:ca-oh harmonic 386.1 1.3620 # SOURCE1 551 0.0000 - bond_coeff @bond:ca-os harmonic 372.4 1.3730 # SOURCE1 1092 0.0071 - bond_coeff @bond:ca-p2 harmonic 243.0 1.8400 # SOUECE3 1 - bond_coeff @bond:ca-p3 harmonic 252.7 1.8240 # SOURCE1 145 0.0187 - bond_coeff @bond:ca-p4 harmonic 264.3 1.8060 # SOUECE3 1 - bond_coeff @bond:ca-p5 harmonic 271.6 1.7950 # SOURCE1 571 0.0028 - bond_coeff @bond:ca-pe harmonic 249.6 1.8290 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-pf harmonic 249.6 1.8290 # SOURCE3 10 0.0042 - bond_coeff @bond:ca-px harmonic 252.1 1.8250 # SOURCE3 5 0.0168 - bond_coeff @bond:ca-py harmonic 268.3 1.7999 # SOURCE4 5 0.0072 - bond_coeff @bond:ca-s harmonic 277.9 1.7390 # SOURCE3 2 0.0000 - bond_coeff @bond:ca-s4 harmonic 245.2 1.7880 # SOURCE1 51 0.0048 - bond_coeff @bond:ca-s6 harmonic 263.9 1.7590 # SOURCE1 229 0.0036 - bond_coeff @bond:ca-sh harmonic 251.3 1.7783 # SOURCE4 12 0.0041 - bond_coeff @bond:ca-ss harmonic 256.6 1.7700 # SOURCE1 297 0.0041 - bond_coeff @bond:ca-sx harmonic 223.5 1.8252 # SOURCE4 24 0.0032 - bond_coeff @bond:ca-sy harmonic 247.7 1.7840 # SOURCE3 13 0.0094 - bond_coeff @bond:c-c1 harmonic 379.8 1.4600 # SOUECE3 1 - bond_coeff @bond:c-c2 harmonic 449.9 1.4060 # SOURCE3 2 0.0370 - bond_coeff @bond:c-c harmonic 290.1 1.5500 # SOURCE1 31 0.0100 - bond_coeff @bond:c-c3 harmonic 328.3 1.5080 # SOURCE1 2949 0.0060 - bond_coeff @bond:c-ca harmonic 349.7 1.4870 # SOURCE1 480 0.0055 - bond_coeff @bond:c-cc harmonic 377.4 1.4620 # SOURCE3 132 0.0210 - bond_coeff @bond:cc-cc harmonic 418.3 1.4290 # SOURCE1 740 0.0069 - bond_coeff @bond:cc-cd harmonic 504.0 1.3710 # SOURCE3 523 0.0217 - bond_coeff @bond:cc-ce harmonic 391.4 1.4502 # SOURCE4 157 0.0098 - bond_coeff @bond:cc-cf harmonic 521.7 1.3605 # SOURCE4 27 0.0086 - bond_coeff @bond:cc-cg harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cc-ch harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cc-cl harmonic 317.1 1.7359 # SOURCE4 55 0.0078 - bond_coeff @bond:cc-cx harmonic 369.3 1.4691 # SOURCE4 18 0.0037 - bond_coeff @bond:c-cd harmonic 377.4 1.4620 # SOURCE3 132 0.0210 - bond_coeff @bond:c-ce harmonic 363.8 1.4740 # SOURCE1 601 0.0105 - bond_coeff @bond:c-cf harmonic 363.8 1.4740 # SOURCE1 601 0.0105 - bond_coeff @bond:cc-f harmonic 368.6 1.3401 # SOURCE4 24 0.0034 - bond_coeff @bond:c-cg harmonic 389.3 1.4520 # SOURCE3 2 0.0000 - bond_coeff @bond:c-ch harmonic 389.3 1.4520 # SOURCE3 2 same_as_c-cg - bond_coeff @bond:cc-h4 harmonic 350.1 1.0830 # SOURCE3 599 0.0037 - bond_coeff @bond:cc-h5 harmonic 356.0 1.0790 # SOURCE3 40 0.0051 - bond_coeff @bond:cc-ha harmonic 347.2 1.0850 # SOURCE3 740 0.0039 - bond_coeff @bond:c-cl harmonic 293.5 1.7660 # SOURCE3 6 0.0250 - bond_coeff @bond:cc-n2 harmonic 572.5 1.2923 # SOURCE4 61 0.0067 - bond_coeff @bond:cc-n harmonic 426.0 1.3800 # SOURCE3 56 0.0109 - bond_coeff @bond:cc-n4 harmonic 299.0 1.4930 # SOURCE4 7 0.0148 - bond_coeff @bond:cc-na harmonic 438.8 1.3710 # SOURCE3 440 0.0144 - bond_coeff @bond:cc-nc harmonic 431.6 1.3760 # SOURCE1 88 0.0000 - bond_coeff @bond:cc-nd harmonic 494.6 1.3350 # SOURCE3 203 0.0239 - bond_coeff @bond:cc-ne harmonic 427.4 1.3790 # SOURCE4 30 0.0126 - bond_coeff @bond:cc-nf harmonic 580.1 1.2885 # SOURCE4 10 0.0112 - bond_coeff @bond:cc-nh harmonic 449.0 1.3640 # SOURCE3 6 0.0040 - bond_coeff @bond:cc-no harmonic 367.4 1.4262 # SOURCE4 133 0.0061 - bond_coeff @bond:cc-oh harmonic 411.8 1.3427 # SOURCE4 64 0.0073 - bond_coeff @bond:cc-os harmonic 376.1 1.3700 # SOURCE3 86 0.0192 - bond_coeff @bond:cc-pd harmonic 318.2 1.7330 # SOURCE3 84 0.0161 - bond_coeff @bond:cc-sh harmonic 257.9 1.7681 # SOURCE4 8 0.0027 - bond_coeff @bond:cc-ss harmonic 279.3 1.7370 # SOURCE3 52 0.0194 - bond_coeff @bond:cc-sx harmonic 231.3 1.8113 # SOURCE4 16 0.0050 - bond_coeff @bond:cc-sy harmonic 245.7 1.7872 # SOURCE4 33 0.0105 - bond_coeff @bond:c-cu harmonic 441.4 1.4120 # SOURCE2 1 0.0000 - bond_coeff @bond:c-cx harmonic 350.8 1.4860 # SOURCE1 105 0.0000 - bond_coeff @bond:c-cy harmonic 308.5 1.5290 # SOURCE1 18 0.0000 - bond_coeff @bond:cd-cd harmonic 418.3 1.4290 # SOURCE1 740 0.0069 - bond_coeff @bond:cd-ce harmonic 504.8 1.3705 # SOURCE4 43 0.0138 - bond_coeff @bond:cd-cf harmonic 381.8 1.4583 # SOURCE4 92 0.0079 - bond_coeff @bond:cd-cg harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cd-ch harmonic 420.9 1.4270 # SOURCE1 560 0.0000 - bond_coeff @bond:cd-cl harmonic 317.3 1.7356 # SOURCE4 11 0.0080 - bond_coeff @bond:cd-cx harmonic 358.6 1.4787 # SOURCE4 6 0.0029 - bond_coeff @bond:cd-cy harmonic 330.9 1.5054 # SOURCE4 10 0.0008 - bond_coeff @bond:cd-h4 harmonic 350.1 1.0830 # SOURCE3 599 0.0037 - bond_coeff @bond:cd-h5 harmonic 356.0 1.0790 # SOURCE3 40 0.0051 - bond_coeff @bond:cd-ha harmonic 347.2 1.0850 # SOURCE3 740 0.0039 - bond_coeff @bond:cd-n2 harmonic 577.7 1.2897 # SOURCE4 20 0.0086 - bond_coeff @bond:cd-n harmonic 426.0 1.3800 # SOURCE3 56 0.0109 - bond_coeff @bond:cd-na harmonic 438.8 1.3710 # SOURCE3 440 0.0144 - bond_coeff @bond:cd-nc harmonic 494.6 1.3350 # SOURCE3 203 0.0239 - bond_coeff @bond:cd-nd harmonic 431.6 1.3760 # SOURCE1 88 0.0000 - bond_coeff @bond:cd-ne harmonic 554.1 1.3017 # SOURCE4 13 0.0118 - bond_coeff @bond:cd-nh harmonic 449.0 1.3640 # SOURCE3 6 0.0040 - bond_coeff @bond:cd-oh harmonic 404.7 1.3479 # SOURCE4 57 0.0063 - bond_coeff @bond:cd-os harmonic 376.1 1.3700 # SOURCE3 86 0.0192 - bond_coeff @bond:cd-pc harmonic 318.2 1.7330 # SOURCE3 84 same_as_cc-pd - bond_coeff @bond:cd-ss harmonic 279.3 1.7370 # SOURCE3 52 0.0194 - bond_coeff @bond:cd-sy harmonic 251.7 1.7777 # SOURCE4 22 0.0034 - bond_coeff @bond:ce-ce harmonic 390.5 1.4510 # SOURCE1 66 0.0060 - bond_coeff @bond:ce-cf harmonic 562.4 1.3380 # SOURCE1 543 0.0045 - bond_coeff @bond:ce-cg harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:ce-ch harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:ce-cl harmonic 292.6 1.7671 # SOURCE4 24 0.0062 - bond_coeff @bond:ce-cx harmonic 337.0 1.4993 # SOURCE4 5 0.0066 - bond_coeff @bond:ce-cy harmonic 323.0 1.5135 # SOURCE4 17 0.0024 - bond_coeff @bond:ce-h4 harmonic 337.8 1.0916 # SOURCE4 125 0.0033 - bond_coeff @bond:ce-ha harmonic 341.5 1.0890 # SOURCE3 55 0.0056 - bond_coeff @bond:ce-n1 harmonic 540.3 1.3090 # SOURCE4 10 0.0027 - bond_coeff @bond:ce-n2 harmonic 599.8 1.2790 # SOURCE1 75 0.0000 - bond_coeff @bond:ce-n harmonic 369.2 1.4246 # SOURCE4 130 0.0066 - bond_coeff @bond:ce-na harmonic 373.8 1.4207 # SOURCE4 5 0.0051 - bond_coeff @bond:ce-ne harmonic 381.8 1.4140 # SOURCE3 7 0.0103 - bond_coeff @bond:ce-nf harmonic 571.9 1.2926 # SOURCE4 15 0.0042 - bond_coeff @bond:ce-nh harmonic 410.8 1.3912 # SOURCE4 148 0.0104 - bond_coeff @bond:ce-oh harmonic 395.9 1.3545 # SOURCE4 23 0.0100 - bond_coeff @bond:ce-os harmonic 370.6 1.3745 # SOURCE4 39 0.0077 - bond_coeff @bond:ce-p2 harmonic 259.1 1.8140 # SOUECE3 1 - bond_coeff @bond:ce-pe harmonic 256.5 1.8180 # SOURCE3 8 0.0108 - bond_coeff @bond:ce-px harmonic 254.6 1.8210 # SOURCE3 6 0.0046 - bond_coeff @bond:ce-py harmonic 272.3 1.7940 # SOURCE3 5 0.0045 - bond_coeff @bond:ce-s harmonic 324.5 1.6800 # SOUECE3 1 - bond_coeff @bond:ce-ss harmonic 243.6 1.7906 # SOURCE4 10 0.0064 - bond_coeff @bond:ce-sx harmonic 239.7 1.7970 # SOURCE3 5 0.0082 - bond_coeff @bond:ce-sy harmonic 248.9 1.7820 # SOURCE3 5 0.0114 - bond_coeff @bond:c-f harmonic 387.9 1.3250 # SOURCE2 6 0.0147 - bond_coeff @bond:cf-cf harmonic 390.5 1.4510 # SOURCE1 66 0.0060 - bond_coeff @bond:cf-cg harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:cf-ch harmonic 415.6 1.4310 # SOURCE1 22 0.0000 - bond_coeff @bond:cf-h4 harmonic 334.5 1.0940 # SOURCE4 19 0.0019 - bond_coeff @bond:cf-ha harmonic 341.5 1.0890 # SOURCE3 55 0.0056 - bond_coeff @bond:cf-n1 harmonic 522.2 1.3190 # SOURCE3 3 0.0121 - bond_coeff @bond:cf-n2 harmonic 599.8 1.2790 # SOURCE1 75 same_as_ce-n2 - bond_coeff @bond:cf-n harmonic 362.6 1.4303 # SOURCE4 6 0.0082 - bond_coeff @bond:cf-ne harmonic 575.1 1.2910 # SOURCE4 27 0.0083 - bond_coeff @bond:cf-nf harmonic 381.8 1.4140 # SOURCE3 7 same_as_ce-ne - bond_coeff @bond:cf-nh harmonic 423.0 1.3822 # SOURCE4 20 0.0102 - bond_coeff @bond:cf-oh harmonic 414.4 1.3408 # SOURCE4 14 0.0084 - bond_coeff @bond:cf-os harmonic 387.2 1.3612 # SOURCE4 6 0.0111 - bond_coeff @bond:cf-p2 harmonic 259.1 1.8140 # SOUECE3 1 same_as_ce-p2 - bond_coeff @bond:cf-pf harmonic 256.5 1.8180 # SOURCE3 8 same_as_ce-pe - bond_coeff @bond:cf-px harmonic 254.6 1.8210 # SOURCE3 6 same_as_ce-px - bond_coeff @bond:cf-py harmonic 272.3 1.7940 # SOURCE3 5 same_as_ce-py - bond_coeff @bond:cf-s harmonic 324.5 1.6800 # SOUECE3 1 same_as_ce-s - bond_coeff @bond:cf-sx harmonic 239.7 1.7970 # SOURCE3 5 same_as_ce-sx - bond_coeff @bond:cf-sy harmonic 248.9 1.7820 # SOURCE3 5 same_as_ce-sy - bond_coeff @bond:cg-cg harmonic 494.2 1.3770 # SOURCE1 42 0.0000 - bond_coeff @bond:cg-ch harmonic 949.5 1.1910 # SOURCE1 80 0.0015 - bond_coeff @bond:cg-n1 harmonic 994.7 1.1430 # SOURCE1 316 0.0018 - bond_coeff @bond:cg-ne harmonic 509.5 1.3262 # SOURCE4 17 0.0009 - bond_coeff @bond:cg-pe harmonic 429.8 1.6210 # SOURCE3 11 0.2008 - bond_coeff @bond:c-h4 harmonic 310.5 1.1123 # SOURCE4 125 0.0023 - bond_coeff @bond:c-h5 harmonic 319.4 1.1053 # SOURCE4 42 0.0028 - bond_coeff @bond:c-ha harmonic 325.1 1.1010 # SOURCE3 53 0.0102 - bond_coeff @bond:ch-ch harmonic 494.2 1.3770 # SOURCE1 42 0.0000 - bond_coeff @bond:ch-n1 harmonic 994.7 1.1430 # SOURCE1 316 0.0018 - bond_coeff @bond:ch-nf harmonic 509.5 1.3262 # SOURCE4 17 same_as_cg-ne - bond_coeff @bond:ch-pf harmonic 429.8 1.6210 # SOURCE3 11 same_as_cg-pe - bond_coeff @bond:c-i harmonic 198.9 2.2090 # SOURCE3 4 0.0365 - bond_coeff @bond:cl-cl harmonic 143.3 2.2670 # SOURCE1 2 0.0395 - bond_coeff @bond:cl-cx harmonic 301.8 1.7550 # SOURCE1 64 0.0000 - bond_coeff @bond:cl-cy harmonic 292.0 1.7680 # SOURCE2 2 0.0070 - bond_coeff @bond:cl-f harmonic 298.6 1.6480 # SOURCE2 2 0.0500 - bond_coeff @bond:cl-i harmonic 163.5 2.5500 # SOURCE1 6 0.0893 - bond_coeff @bond:cl-n1 harmonic 431.6 1.6300 # SOUECE3 1 - bond_coeff @bond:cl-n2 harmonic 263.4 1.8190 # SOURCE3 6 0.1020 - bond_coeff @bond:cl-n3 harmonic 290.4 1.7800 # SOURCE4 5 0.0021 - bond_coeff @bond:cl-n harmonic 344.2 1.7140 # SOURCE4 5 0.0005 - bond_coeff @bond:cl-n4 harmonic 311.1 1.7530 # SOURCE3 4 0.0098 - bond_coeff @bond:cl-na harmonic 253.2 1.8350 # SOURCE3 7 0.2083 - bond_coeff @bond:cl-nh harmonic 303.2 1.7630 # SOURCE3 1 0.0000 - bond_coeff @bond:cl-no harmonic 250.1 1.8400 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-o harmonic 557.6 1.4830 # SOURCE3 4 0.0000 - bond_coeff @bond:cl-oh harmonic 309.7 1.6900 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-os harmonic 278.8 1.7300 # SOURCE3 4 0.0000 - bond_coeff @bond:cl-p2 harmonic 217.5 2.0700 # SOURCE3 6 0.0108 - bond_coeff @bond:cl-p3 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-p4 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-p5 harmonic 249.4 2.0080 # SOURCE1 111 0.0000 - bond_coeff @bond:cl-pb harmonic 255.6 1.9970 # SOURCE1 46 0.0000 - bond_coeff @bond:cl-s harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-s2 harmonic 172.7 2.1610 # SOURCE2 1 0.0000 - bond_coeff @bond:cl-s4 harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-s6 harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sh harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-ss harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sx harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:cl-sy harmonic 208.7 2.0720 # SOURCE1 6 0.0000 - bond_coeff @bond:c-n2 harmonic 374.6 1.4200 # SOUECE3 1 - bond_coeff @bond:c-n4 harmonic 255.5 1.5460 # SOURCE3 4 0.0388 - bond_coeff @bond:c-n harmonic 478.2 1.3450 # SOURCE1 1235 0.0215 - bond_coeff @bond:c-nc harmonic 428.3 1.3784 # SOURCE4 70 0.0128 - bond_coeff @bond:c-nd harmonic 391.2 1.4064 # SOURCE4 54 0.0130 - bond_coeff @bond:c-ne harmonic 408.6 1.3929 # SOURCE4 47 0.0136 - bond_coeff @bond:c-nf harmonic 404.8 1.3958 # SOURCE4 5 0.0122 - bond_coeff @bond:c-no harmonic 260.1 1.5400 # SOUECE3 1 - bond_coeff @bond:c-o harmonic 648.0 1.2140 # SOURCE1 3682 0.0165 - bond_coeff @bond:c-oh harmonic 466.4 1.3060 # SOURCE1 271 0.0041 - bond_coeff @bond:c-os harmonic 411.3 1.3430 # SOURCE1 1044 0.0171 - bond_coeff @bond:c-p2 harmonic 210.3 1.9000 # SOUECE3 1 - bond_coeff @bond:c-p3 harmonic 219.0 1.8830 # SOURCE3 6 0.0129 - bond_coeff @bond:c-p4 harmonic 220.6 1.8800 # SOUECE3 1 - bond_coeff @bond:c-p5 harmonic 219.8 1.8815 # SOURCE4 11 0.0078 - bond_coeff @bond:cp-cp harmonic 346.5 1.4900 # SOURCE1 242 0.0010 - bond_coeff @bond:cp-cq harmonic 419.3 1.4282 # SOURCE4 7 0.0034 - bond_coeff @bond:c-pe harmonic 204.9 1.9110 # SOURCE3 3 0.0025 - bond_coeff @bond:c-pf harmonic 204.9 1.9110 # SOURCE3 3 same_as_c-pe - bond_coeff @bond:cp-na harmonic 420.5 1.3840 # SOURCE4 7 0.0181 - bond_coeff @bond:cp-nb harmonic 486.7 1.3398 # SOURCE4 70 0.0062 - bond_coeff @bond:c-px harmonic 208.3 1.9040 # SOURCE3 1 0.0000 - bond_coeff @bond:c-py harmonic 227.6 1.8670 # SOURCE3 6 0.0199 - bond_coeff @bond:cq-cq harmonic 346.5 1.4900 # SOURCE1 242 0.0010 - bond_coeff @bond:c-s harmonic 328.9 1.6750 # SOURCE1 401 0.0128 - bond_coeff @bond:c-s4 harmonic 200.4 1.8700 # SOUECE3 1 - bond_coeff @bond:c-s6 harmonic 200.4 1.8700 # SOUECE3 1 - bond_coeff @bond:c-sh harmonic 249.6 1.7810 # SOURCE3 6 0.0171 - bond_coeff @bond:c-ss harmonic 261.9 1.7620 # SOURCE1 20 0.0000 - bond_coeff @bond:c-sx harmonic 193.3 1.8850 # SOURCE3 5 0.0088 - bond_coeff @bond:c-sy harmonic 202.8 1.8650 # SOURCE3 5 0.0085 - bond_coeff @bond:cu-cu harmonic 653.7 1.2940 # SOURCE1 10 0.0000 - bond_coeff @bond:cu-cx harmonic 327.3 1.5090 # SOURCE1 20 0.0000 - bond_coeff @bond:cu-ha harmonic 353.0 1.0810 # SOURCE2 3 0.0111 - bond_coeff @bond:cv-cv harmonic 568.1 1.3350 # SOURCE1 25 0.0000 - bond_coeff @bond:cv-cy harmonic 323.5 1.5130 # SOURCE1 50 0.0000 - bond_coeff @bond:cv-ha harmonic 344.3 1.0870 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-cv harmonic 328.3 1.5080 # SOURCE1 2536 as - bond_coeff @bond:cx-cx harmonic 337.3 1.4990 # SOURCE1 1204 0.0183 - bond_coeff @bond:cx-cy harmonic 321.5 1.5150 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-f harmonic 347.2 1.3580 # SOURCE2 3 0.0050 - bond_coeff @bond:cx-h1 harmonic 344.3 1.0870 # SOURCE3 10 0.0017 - bond_coeff @bond:cx-h2 harmonic 350.1 1.0830 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-hc harmonic 345.8 1.0860 # SOURCE3 44 0.0011 - bond_coeff @bond:cx-hx harmonic 347.2 1.0850 # SOURCE4 5 0.0002 - bond_coeff @bond:cx-n2 harmonic 309.1 1.4820 # SOURCE3 2 0.0000 - bond_coeff @bond:cx-n3 harmonic 318.7 1.4720 # SOURCE1 134 0.0000 - bond_coeff @bond:cx-n harmonic 350.6 1.4411 # SOURCE4 11 0.0092 - bond_coeff @bond:cx-na harmonic 329.0 1.4616 # SOURCE4 11 0.0016 - bond_coeff @bond:cx-nh harmonic 336.7 1.4541 # SOURCE4 83 0.0076 - bond_coeff @bond:cx-oh harmonic 387.4 1.3610 # SOURCE3 3 0.0018 - bond_coeff @bond:cx-os harmonic 320.1 1.4200 # SOURCE3 7 0.0222 - bond_coeff @bond:cx-p3 harmonic 227.6 1.8670 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-s4 harmonic 225.3 1.8220 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-s6 harmonic 283.7 1.7310 # SOURCE2 1 0.0000 - bond_coeff @bond:cx-ss harmonic 229.2 1.8150 # SOURCE2 1 0.0000 - bond_coeff @bond:cy-cy harmonic 286.8 1.5540 # SOURCE1 742 0.0041 - bond_coeff @bond:cy-f harmonic 355.5 1.3509 # SOURCE4 8 0.0047 - bond_coeff @bond:cy-h1 harmonic 330.4 1.0970 # SOURCE3 17 0.0058 - bond_coeff @bond:cy-h2 harmonic 335.8 1.0931 # SOURCE4 80 0.0019 - bond_coeff @bond:cy-hc harmonic 334.5 1.0940 # SOURCE3 63 0.0014 - bond_coeff @bond:cy-n harmonic 321.3 1.4693 # SOURCE4 250 0.0102 - bond_coeff @bond:cy-n3 harmonic 307.2 1.4840 # SOURCE1 21 0.0000 - bond_coeff @bond:cy-oh harmonic 325.2 1.4150 # SOURCE3 2 0.0000 - bond_coeff @bond:cy-os harmonic 308.6 1.4316 # SOURCE4 23 0.0136 - bond_coeff @bond:cy-s6 harmonic 209.6 1.8514 # SOURCE4 9 0.0166 - bond_coeff @bond:cy-ss harmonic 211.3 1.8481 # SOURCE4 78 0.0080 - bond_coeff @bond:cz-nh harmonic 487.8 1.3391 # SOURCE4 32 0.0045 - bond_coeff @bond:f-n1 harmonic 375.7 1.4100 # SOUECE3 1 - bond_coeff @bond:f-n2 harmonic 337.5 1.4440 # SOURCE3 5 0.0377 - bond_coeff @bond:f-n3 harmonic 380.6 1.4060 # SOURCE1 9 0.0000 - bond_coeff @bond:f-n harmonic 391.7 1.3970 # SOURCE3 3 0.0112 - bond_coeff @bond:f-n4 harmonic 526.8 1.3080 # SOURCE3 2 0.0000 - bond_coeff @bond:f-na harmonic 374.5 1.4110 # SOURCE3 7 0.0611 - bond_coeff @bond:f-nh harmonic 357.1 1.4260 # SOURCE3 3 0.0085 - bond_coeff @bond:f-no harmonic 314.4 1.4670 # SOURCE2 1 0.0000 - bond_coeff @bond:f-o harmonic 442.2 1.3300 # SOUECE3 1 - bond_coeff @bond:f-oh harmonic 305.4 1.4440 # SOURCE3 1 0.0000 - bond_coeff @bond:f-os harmonic 326.2 1.4230 # SOURCE3 2 0.0000 - bond_coeff @bond:f-p2 harmonic 287.3 1.5360 # SOURCE3 7 0.2054 - bond_coeff @bond:f-p3 harmonic 254.5 1.5780 # SOURCE2 8 0.0103 - bond_coeff @bond:f-p4 harmonic 246.0 1.5900 # SOUECE3 1 - bond_coeff @bond:f-p5 harmonic 253.8 1.5790 # SOURCE1 72 0.0000 - bond_coeff @bond:f-s2 harmonic 244.4 1.6430 # SOURCE2 1 0.0000 - bond_coeff @bond:f-s harmonic 233.3 1.6600 # SOUECE3 1 - bond_coeff @bond:f-s4 harmonic 282.4 1.5910 # SOURCE2 4 0.0065 - bond_coeff @bond:f-s6 harmonic 312.1 1.5560 # SOURCE2 5 0.0220 - bond_coeff @bond:f-sh harmonic 240.4 1.6490 # SOURCE3 1 0.0000 - bond_coeff @bond:f-ss harmonic 250.5 1.6340 # SOURCE3 3 0.0156 - bond_coeff @bond:hn-n1 harmonic 455.1 0.9860 # SOURCE2 1 0.0000 - bond_coeff @bond:hn-n2 harmonic 375.5 1.0290 # SOURCE3 108 0.0096 - bond_coeff @bond:hn-n3 harmonic 394.1 1.0180 # SOURCE3 157 0.0086 - bond_coeff @bond:hn-n harmonic 410.2 1.0090 # SOURCE3 149 0.0098 - bond_coeff @bond:hn-n4 harmonic 369.0 1.0330 # SOURCE3 264 0.0082 - bond_coeff @bond:hn-na harmonic 406.6 1.0110 # SOURCE3 46 0.0107 - bond_coeff @bond:hn-nh harmonic 401.2 1.0140 # SOURCE3 209 0.0091 - bond_coeff @bond:hn-no harmonic 385.6 1.0230 # SOURCE3 1 0.0000 - bond_coeff @bond:ho-o harmonic 357.9 0.9810 # SOURCE3 1 0.0000 - bond_coeff @bond:ho-oh harmonic 369.6 0.9740 # SOURCE3 367 0.0105 - bond_coeff @bond:hp-p2 harmonic 385.1 1.3360 # SOURCE3 87 0.1706 - bond_coeff @bond:hp-p3 harmonic 303.1 1.4090 # SOURCE3 101 0.0617 - bond_coeff @bond:hp-p4 harmonic 368.7 1.3490 # SOURCE3 17 0.1577 - bond_coeff @bond:hp-p5 harmonic 305.0 1.4070 # SOURCE3 7 0.0062 - bond_coeff @bond:hs-s harmonic 286.4 1.3530 # SOURCE3 1 0.0000 - bond_coeff @bond:hs-s4 harmonic 266.4 1.3750 # SOURCE3 5 0.0004 - bond_coeff @bond:hs-s6 harmonic 280.8 1.3590 # SOURCE3 5 0.0015 - bond_coeff @bond:hs-sh harmonic 302.2 1.3370 # SOURCE3 98 0.0486 - bond_coeff @bond:i-i harmonic 109.2 2.9170 # SOURCE1 1 0.0000 - bond_coeff @bond:i-n1 harmonic 302.1 2.0600 # SOUECE3 1 - bond_coeff @bond:i-n2 harmonic 182.6 2.3040 # SOURCE3 6 0.1186 - bond_coeff @bond:i-n harmonic 278.3 2.0980 # SOURCE3 5 0.0156 - bond_coeff @bond:i-n3 harmonic 231.8 2.1850 # SOURCE3 3 0.0437 - bond_coeff @bond:i-n4 harmonic 246.6 2.1550 # SOURCE3 3 0.0168 - bond_coeff @bond:i-na harmonic 260.5 2.1290 # SOURCE3 8 0.1276 - bond_coeff @bond:i-nh harmonic 249.2 2.1500 # SOURCE3 1 0.0000 - bond_coeff @bond:i-no harmonic 211.0 2.2310 # SOURCE3 1 0.0000 - bond_coeff @bond:i-o harmonic 323.8 1.9800 # SOUECE3 1 - bond_coeff @bond:i-oh harmonic 247.9 2.1010 # SOURCE3 2 0.0000 - bond_coeff @bond:i-os harmonic 233.6 2.1290 # SOURCE3 3 0.0146 - bond_coeff @bond:i-p2 harmonic 108.2 2.6430 # SOURCE3 6 0.0297 - bond_coeff @bond:i-p3 harmonic 123.6 2.5660 # SOURCE3 3 0.0016 - bond_coeff @bond:i-p4 harmonic 183.0 2.3520 # SOURCE3 4 0.2600 - bond_coeff @bond:i-p5 harmonic 117.3 2.5960 # SOURCE3 3 0.0143 - bond_coeff @bond:i-s harmonic 175.1 2.4300 # SOUECE3 1 - bond_coeff @bond:i-s4 harmonic 82.8 2.8700 # SOUECE3 1 - bond_coeff @bond:i-s6 harmonic 82.8 2.8700 # SOURCE3 1 0.0000 - bond_coeff @bond:i-sh harmonic 138.5 2.5600 # SOUECE3 1 - bond_coeff @bond:i-ss harmonic 135.9 2.5710 # SOURCE3 3 0.0065 - bond_coeff @bond:n1-n1 harmonic 1221.7 1.1240 # SOURCE1 19 0.0000 - bond_coeff @bond:n1-n2 harmonic 857.4 1.2160 # SOURCE1 19 0.0000 - bond_coeff @bond:n1-n3 harmonic 535.7 1.3500 # SOUECE3 1 - bond_coeff @bond:n1-n4 harmonic 518.2 1.3600 # SOUECE3 1 - bond_coeff @bond:n1-na harmonic 535.7 1.3500 # SOUECE3 1 - bond_coeff @bond:n1-nc harmonic 857.4 1.2160 # SOURCE1 38 0.0000 - bond_coeff @bond:n1-nd harmonic 857.4 1.2160 # SOURCE1 38 0.0000 - bond_coeff @bond:n1-ne harmonic 751.9 1.2520 # SOURCE2 1 0.0000 - bond_coeff @bond:n1-nf harmonic 751.9 1.2520 # SOURCE2 1 same_as_n1-ne - bond_coeff @bond:n1-nh harmonic 553.9 1.3400 # SOUECE3 1 - bond_coeff @bond:n1-no harmonic 454.8 1.4000 # SOUECE3 1 - bond_coeff @bond:n1-o harmonic 617.5 1.2770 # SOURCE3 5 0.0438 - bond_coeff @bond:n1-oh harmonic 569.8 1.3000 # SOUECE3 1 - bond_coeff @bond:n1-os harmonic 550.5 1.3100 # SOUECE3 1 - bond_coeff @bond:n1-p2 harmonic 358.8 1.6780 # SOURCE3 2 0.0282 - bond_coeff @bond:n1-p3 harmonic 376.7 1.6600 # SOUECE3 1 - bond_coeff @bond:n1-p4 harmonic 353.0 1.6800 # SOURCE3 0 - bond_coeff @bond:n1-p5 harmonic 482.7 1.5710 # SOURCE1 132 0.0000 - bond_coeff @bond:n1-s2 harmonic 604.3 1.4490 # SOURCE2 2 0.0010 - bond_coeff @bond:n1-s harmonic 328.7 1.6590 # SOURCE3 6 0.0789 - bond_coeff @bond:n1-s4 harmonic 336.8 1.6500 # SOUECE3 1 - bond_coeff @bond:n1-s6 harmonic 670.3 1.4160 # SOURCE2 2 0.0000 - bond_coeff @bond:n1-sh harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n1-ss harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n2-n2 harmonic 702.7 1.2710 # SOURCE3 27 0.0347 - bond_coeff @bond:n2-n3 harmonic 574.8 1.3290 # SOURCE2 1 0.0000 - bond_coeff @bond:n2-n4 harmonic 200.8 1.6790 # SOURCE3 7 0.3138 - bond_coeff @bond:n2-na harmonic 503.9 1.3685 # SOURCE4 18 0.0066 - bond_coeff @bond:n2-nc harmonic 743.9 1.2550 # SOURCE1 13 0.0000 - bond_coeff @bond:n2-nd harmonic 743.9 1.2550 # SOURCE1 13 same_as_n2_nc - bond_coeff @bond:n2-ne harmonic 685.5 1.2780 # SOURCE3 30 0.0302 - bond_coeff @bond:n2-nf harmonic 685.5 1.2780 # SOURCE3 30 same_as_n2-ne - bond_coeff @bond:n2-nh harmonic 525.1 1.3560 # SOURCE3 22 0.0300 - bond_coeff @bond:n2-no harmonic 231.9 1.6260 # SOURCE3 4 0.1933 - bond_coeff @bond:n2-o harmonic 789.9 1.2090 # SOURCE3 20 0.0344 - bond_coeff @bond:n2-oh harmonic 416.2 1.3940 # SOURCE1 67 0.0000 - bond_coeff @bond:n2-os harmonic 400.5 1.4060 # SOURCE3 10 0.0147 - bond_coeff @bond:n2-p2 harmonic 438.3 1.6050 # SOURCE3 35 0.0737 - bond_coeff @bond:n2-p3 harmonic 286.5 1.7640 # SOURCE3 7 0.0374 - bond_coeff @bond:n2-p4 harmonic 317.7 1.7240 # SOUECE3 1 - bond_coeff @bond:n2-p5 harmonic 445.8 1.5990 # SOURCE1 7 0.0000 - bond_coeff @bond:n2-pe harmonic 527.9 1.5400 # SOURCE3 20 0.1392 - bond_coeff @bond:n2-pf harmonic 527.9 1.5400 # SOURCE3 20 same_as_n2-pe - bond_coeff @bond:n2-s2 harmonic 499.0 1.5120 # SOURCE2 1 0.0000 - bond_coeff @bond:n2-s4 harmonic 376.1 1.6100 # SOUECE3 1 - bond_coeff @bond:n2-s harmonic 458.1 1.5410 # SOURCE1 37 0.0000 - bond_coeff @bond:n2-s6 harmonic 444.6 1.5513 # SOURCE4 5 0.0011 - bond_coeff @bond:n2-sh harmonic 266.6 1.7380 # SOURCE3 5 0.0511 - bond_coeff @bond:n2-ss harmonic 331.4 1.6560 # SOURCE1 36 0.0000 - bond_coeff @bond:n3-n3 harmonic 383.6 1.4540 # SOURCE1 44 0.0000 - bond_coeff @bond:n3-n4 harmonic 434.9 1.4140 # SOURCE1 13 0.0000 - bond_coeff @bond:n3-na harmonic 426.7 1.4200 # SOURCE1 68 0.0000 - bond_coeff @bond:n3-nh harmonic 426.7 1.4200 # SOURCE1 68 0.0000 - bond_coeff @bond:n3-no harmonic 394.5 1.4450 # SOURCE3 3 0.0208 - bond_coeff @bond:n3-o harmonic 564.0 1.3030 # SOURCE3 4 0.1217 - bond_coeff @bond:n3-oh harmonic 413.5 1.3960 # SOURCE1 28 0.0000 - bond_coeff @bond:n3-os harmonic 359.6 1.4400 # SOURCE1 34 0.0315 - bond_coeff @bond:n3-p2 harmonic 366.6 1.6700 # SOUECE3 1 - bond_coeff @bond:n3-p3 harmonic 312.8 1.7300 # SOURCE1 40 0.0000 - bond_coeff @bond:n3-p4 harmonic 341.1 1.6970 # SOURCE1 88 0.0000 - bond_coeff @bond:n3-p5 harmonic 373.6 1.6630 # SOURCE1 501 0.0086 - bond_coeff @bond:n3-py harmonic 338.1 1.7003 # SOURCE4 6 0.0044 - bond_coeff @bond:n3-s harmonic 232.3 1.7920 # SOURCE3 3 0.0178 - bond_coeff @bond:n3-s4 harmonic 251.3 1.7610 # SOURCE3 6 0.0766 - bond_coeff @bond:n3-s6 harmonic 353.8 1.6320 # SOURCE1 99 0.0136 - bond_coeff @bond:n3-sh harmonic 265.9 1.7390 # SOURCE3 3 0.0154 - bond_coeff @bond:n3-ss harmonic 277.9 1.7220 # SOURCE3 5 0.0207 - bond_coeff @bond:n3-sy harmonic 297.3 1.6964 # SOURCE4 226 0.0081 - bond_coeff @bond:n4-n4 harmonic 349.9 1.4840 # SOURCE3 4 0.0089 - bond_coeff @bond:n4-na harmonic 407.0 1.4350 # SOURCE3 9 0.0390 - bond_coeff @bond:n4-nh harmonic 369.7 1.4660 # SOURCE3 5 0.0108 - bond_coeff @bond:n4-no harmonic 354.2 1.4800 # SOUECE3 1 - bond_coeff @bond:n4-o harmonic 463.6 1.3610 # SOURCE3 3 0.0041 - bond_coeff @bond:n4-oh harmonic 408.2 1.4000 # SOURCE3 3 0.0115 - bond_coeff @bond:n4-os harmonic 381.8 1.4210 # SOURCE3 5 0.0249 - bond_coeff @bond:n4-p2 harmonic 185.9 1.9420 # SOURCE3 10 0.0643 - bond_coeff @bond:n4-p3 harmonic 215.1 1.8800 # SOURCE3 5 0.0146 - bond_coeff @bond:n4-p4 harmonic 187.6 1.9380 # SOURCE3 1 0.0000 - bond_coeff @bond:n4-p5 harmonic 242.9 1.8300 # SOURCE3 5 0.0087 - bond_coeff @bond:n4-py harmonic 204.2 1.9020 # SOURCE3 4 0.0000 - bond_coeff @bond:n4-s harmonic 210.3 1.8320 # SOURCE3 3 0.0004 - bond_coeff @bond:n4-s4 harmonic 151.0 1.9720 # SOURCE3 3 0.0198 - bond_coeff @bond:n4-s6 harmonic 172.7 1.9140 # SOURCE3 5 0.0432 - bond_coeff @bond:n4-sh harmonic 221.5 1.8110 # SOURCE3 3 0.0027 - bond_coeff @bond:n4-ss harmonic 221.0 1.8120 # SOURCE3 5 0.0064 - bond_coeff @bond:na-na harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:na-nb harmonic 546.5 1.3440 # SOURCE4 5 0.0070 - bond_coeff @bond:na-nc harmonic 535.7 1.3500 # SOURCE3 152 0.0180 - bond_coeff @bond:na-nd harmonic 535.7 1.3500 # SOURCE3 152 0.0180 - bond_coeff @bond:na-nh harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:na-no harmonic 401.9 1.4390 # SOURCE3 9 0.0289 - bond_coeff @bond:na-o harmonic 644.3 1.2650 # SOURCE1 25 0.0347 - bond_coeff @bond:na-oh harmonic 412.2 1.3970 # SOURCE3 9 0.0217 - bond_coeff @bond:na-os harmonic 355.2 1.4440 # SOURCE3 45 0.0423 - bond_coeff @bond:na-p2 harmonic 297.8 1.7490 # SOURCE3 11 0.0192 - bond_coeff @bond:na-p3 harmonic 288.0 1.7620 # SOURCE3 8 0.0113 - bond_coeff @bond:na-p4 harmonic 492.4 1.5640 # SOURCE3 5 0.2161 - bond_coeff @bond:na-p5 harmonic 325.3 1.7150 # SOURCE3 11 0.0238 - bond_coeff @bond:na-pc harmonic 311.1 1.7320 # SOURCE3 81 0.0207 - bond_coeff @bond:na-pd harmonic 311.1 1.7320 # SOURCE3 81 same_as_na-pc - bond_coeff @bond:na-py harmonic 327.8 1.7120 # SOURCE3 2 0.0000 - bond_coeff @bond:na-s harmonic 248.7 1.7650 # SOURCE3 8 0.0095 - bond_coeff @bond:na-s4 harmonic 231.7 1.7930 # SOURCE3 10 0.0421 - bond_coeff @bond:na-s6 harmonic 274.3 1.7270 # SOURCE3 10 0.0201 - bond_coeff @bond:na-sh harmonic 278.6 1.7210 # SOURCE3 9 0.0113 - bond_coeff @bond:na-ss harmonic 270.1 1.7330 # SOURCE3 38 0.0412 - bond_coeff @bond:na-sy harmonic 274.3 1.7270 # SOURCE3 1 - bond_coeff @bond:nb-nb harmonic 550.2 1.3420 # SOURCE1 15 0.0314 - bond_coeff @bond:nb-pb harmonic 461.1 1.5870 # SOURCE1 162 0.0091 - bond_coeff @bond:nc-nc harmonic 486.8 1.3790 # SOURCE3 9 0.0164 - bond_coeff @bond:nc-nd harmonic 602.9 1.3150 # SOURCE3 9 0.0221 - bond_coeff @bond:nc-os harmonic 414.9 1.3950 # SOURCE1 46 0.0188 - bond_coeff @bond:nc-ss harmonic 433.5 1.5600 # SOURCE1 74 0.0000 - bond_coeff @bond:nc-sy harmonic 439.8 1.5550 # SOURCE3 2 - bond_coeff @bond:nd-nd harmonic 486.8 1.3790 # SOURCE3 9 0.0164 - bond_coeff @bond:nd-os harmonic 414.9 1.3950 # SOURCE1 46 0.0188 - bond_coeff @bond:nd-ss harmonic 433.5 1.5600 # SOURCE1 74 0.0000 - bond_coeff @bond:nd-sy harmonic 439.8 1.5550 # SOURCE3 2 - bond_coeff @bond:ne-ne harmonic 355.3 1.4790 # SOURCE3 19 0.1705 - bond_coeff @bond:ne-nf harmonic 721.6 1.2635 # SOURCE4 25 0.0034 - bond_coeff @bond:ne-o harmonic 736.4 1.2280 # SOURCE3 40 0.0255 - bond_coeff @bond:ne-p2 harmonic 493.9 1.5630 # SOURCE3 14 0.1325 - bond_coeff @bond:ne-pe harmonic 327.8 1.7120 # SOURCE3 28 0.1076 - bond_coeff @bond:ne-px harmonic 336.6 1.7020 # SOURCE3 11 0.0883 - bond_coeff @bond:ne-py harmonic 425.4 1.6157 # SOURCE4 10 0.0094 - bond_coeff @bond:ne-s harmonic 463.5 1.5370 # SOURCE3 22 0.1708 - bond_coeff @bond:ne-sx harmonic 207.3 1.8380 # SOURCE3 7 0.1060 - bond_coeff @bond:ne-sy harmonic 257.1 1.7520 # SOURCE3 7 0.0814 - bond_coeff @bond:nf-nf harmonic 355.3 1.4790 # SOURCE3 19 same_as_ne-ne - bond_coeff @bond:nf-o harmonic 736.4 1.2280 # SOURCE3 40 same_as_ne-o - bond_coeff @bond:nf-p2 harmonic 493.9 1.5630 # SOURCE3 14 same_as_ne-p2 - bond_coeff @bond:nf-pf harmonic 327.8 1.7120 # SOURCE3 28 same_as_ne-pe - bond_coeff @bond:nf-px harmonic 336.6 1.7020 # SOURCE3 11 same_as_ne-px - bond_coeff @bond:nf-py harmonic 425.4 1.6157 # SOURCE4 10 same_as_ne-py - bond_coeff @bond:nf-s harmonic 463.5 1.5370 # SOURCE3 22 same_as_ne-s - bond_coeff @bond:nf-sx harmonic 207.3 1.8380 # SOURCE3 7 same_as_ne-sx - bond_coeff @bond:nf-sy harmonic 257.1 1.7520 # SOURCE3 7 same_as_ne-sy - bond_coeff @bond:nh-nh harmonic 453.3 1.4010 # SOURCE1 40 0.0000 - bond_coeff @bond:nh-no harmonic 477.4 1.3850 # SOURCE4 7 0.0036 - bond_coeff @bond:nh-o harmonic 596.2 1.2870 # SOURCE3 3 0.0450 - bond_coeff @bond:nh-oh harmonic 389.9 1.4144 # SOURCE4 19 0.0064 - bond_coeff @bond:nh-os harmonic 387.8 1.4161 # SOURCE4 6 0.0039 - bond_coeff @bond:nh-p2 harmonic 357.8 1.6790 # SOURCE3 17 0.0872 - bond_coeff @bond:nh-p3 harmonic 312.8 1.7300 # SOURCE3 3 0.0016 - bond_coeff @bond:nh-p4 harmonic 333.1 1.7060 # SOURCE3 3 0.0008 - bond_coeff @bond:nh-p5 harmonic 365.6 1.6710 # SOURCE3 3 0.0007 - bond_coeff @bond:nh-s harmonic 237.0 1.7840 # SOURCE3 3 0.0076 - bond_coeff @bond:nh-s4 harmonic 259.1 1.7490 # SOURCE3 3 0.0203 - bond_coeff @bond:nh-s6 harmonic 297.2 1.6965 # SOURCE4 33 0.0062 - bond_coeff @bond:nh-sh harmonic 288.3 1.7080 # SOURCE3 1 0.0000 - bond_coeff @bond:nh-ss harmonic 288.3 1.7080 # SOURCE1 52 0.0015 - bond_coeff @bond:nh-sy harmonic 283.5 1.7144 # SOURCE4 80 0.0066 - bond_coeff @bond:n-n1 harmonic 553.9 1.3400 # SOUECE3 1 - bond_coeff @bond:n-n2 harmonic 499.7 1.3710 # SOURCE3 9 0.0200 - bond_coeff @bond:n-n3 harmonic 443.3 1.4080 # SOURCE3 5 0.0087 - bond_coeff @bond:n-n4 harmonic 410.8 1.4320 # SOURCE3 5 0.0098 - bond_coeff @bond:n-n harmonic 469.7 1.3900 # SOURCE3 5 0.0038 - bond_coeff @bond:n-na harmonic 486.8 1.3790 # SOURCE3 11 0.0071 - bond_coeff @bond:n-nc harmonic 524.9 1.3561 # SOURCE4 63 0.0104 - bond_coeff @bond:n-nd harmonic 517.7 1.3603 # SOURCE4 13 0.0122 - bond_coeff @bond:n-nh harmonic 451.2 1.4025 # SOURCE4 20 0.0074 - bond_coeff @bond:n-no harmonic 381.2 1.4560 # SOURCE3 4 0.0327 - bond_coeff @bond:n-o harmonic 646.6 1.2640 # SOURCE3 9 0.0381 - bond_coeff @bond:n-oh harmonic 395.4 1.4100 # SOURCE3 6 0.0106 - bond_coeff @bond:no-no harmonic 138.3 1.8240 # SOURCE3 1 0.0000 - bond_coeff @bond:no-o harmonic 761.2 1.2190 # SOURCE1 1838 0.0049 - bond_coeff @bond:no-oh harmonic 400.5 1.4060 # SOURCE2 1 0.0000 - bond_coeff @bond:no-os harmonic 379.5 1.4229 # SOURCE4 53 0.0076 - bond_coeff @bond:no-os harmonic 379.5 1.4229 # SOURCE4 53 0.0076 - bond_coeff @bond:no-p2 harmonic 306.3 1.7380 # SOURCE3 10 0.2231 - bond_coeff @bond:no-p3 harmonic 234.7 1.8440 # SOURCE3 3 0.0005 - bond_coeff @bond:no-p4 harmonic 220.4 1.8700 # SOURCE3 3 0.0006 - bond_coeff @bond:no-p5 harmonic 240.5 1.8340 # SOURCE3 4 0.0020 - bond_coeff @bond:no-s harmonic 263.8 1.7420 # SOURCE3 2 0.0000 - bond_coeff @bond:n-os harmonic 395.0 1.4103 # SOURCE4 30 0.0112 - bond_coeff @bond:no-s4 harmonic 143.0 1.9960 # SOURCE3 3 0.0313 - bond_coeff @bond:no-s6 harmonic 149.6 1.9760 # SOURCE3 3 0.0520 - bond_coeff @bond:no-sh harmonic 225.4 1.8040 # SOURCE3 1 0.0000 - bond_coeff @bond:no-ss harmonic 212.4 1.8280 # SOURCE3 3 0.0244 - bond_coeff @bond:n-p2 harmonic 310.3 1.7330 # SOURCE3 8 0.0217 - bond_coeff @bond:n-p3 harmonic 282.2 1.7700 # SOURCE3 9 0.0118 - bond_coeff @bond:n-p4 harmonic 309.5 1.7340 # SOURCE3 1 0.0000 - bond_coeff @bond:n-p5 harmonic 331.3 1.7080 # SOURCE4 6 0.0022 - bond_coeff @bond:n-pc harmonic 304.8 1.7400 # SOURCE3 3 0.0010 - bond_coeff @bond:n-pd harmonic 304.8 1.7400 # SOURCE3 3 same_as_n-pc - bond_coeff @bond:n-s harmonic 247.5 1.7670 # SOURCE3 3 0.0011 - bond_coeff @bond:n-s4 harmonic 238.2 1.7820 # SOURCE3 4 0.0214 - bond_coeff @bond:n-s6 harmonic 283.0 1.7151 # SOURCE4 13 0.0138 - bond_coeff @bond:n-sh harmonic 273.6 1.7280 # SOURCE3 4 0.0128 - bond_coeff @bond:n-ss harmonic 281.6 1.7170 # SOURCE3 7 0.0133 - bond_coeff @bond:n-sy harmonic 282.9 1.7152 # SOURCE4 51 0.0079 - bond_coeff @bond:oh-oh harmonic 340.5 1.4690 # SOURCE3 1 0.0000 - bond_coeff @bond:oh-os harmonic 355.8 1.4547 # SOURCE4 19 0.0050 - bond_coeff @bond:oh-p2 harmonic 316.8 1.6300 # SOURCE3 8 0.0916 - bond_coeff @bond:oh-p3 harmonic 278.8 1.6770 # SOURCE3 3 0.0148 - bond_coeff @bond:oh-p4 harmonic 307.4 1.6410 # SOURCE3 4 0.0092 - bond_coeff @bond:oh-p5 harmonic 321.2 1.6250 # SOURCE3 92 0.0451 - bond_coeff @bond:oh-py harmonic 332.1 1.6130 # SOURCE3 79 0.0138 - bond_coeff @bond:oh-s harmonic 190.0 1.8120 # SOURCE3 2 0.0000 - bond_coeff @bond:oh-s4 harmonic 256.3 1.6954 # SOURCE4 10 0.0091 - bond_coeff @bond:oh-s6 harmonic 344.1 1.5880 # SOURCE3 13 0.0091 - bond_coeff @bond:oh-sh harmonic 258.6 1.6920 # SOURCE3 2 0.0003 - bond_coeff @bond:oh-ss harmonic 265.6 1.6820 # SOURCE3 4 0.0131 - bond_coeff @bond:oh-sy harmonic 290.4 1.6490 # SOURCE4 33 0.0044 - bond_coeff @bond:o-o harmonic 384.3 1.4300 # SOURCE3 2 0.0500 - bond_coeff @bond:o-oh harmonic 294.6 1.5170 # SOURCE3 2 0.0000 - bond_coeff @bond:o-os harmonic 306.3 1.5040 # SOURCE3 3 0.0117 - bond_coeff @bond:o-p2 harmonic 449.7 1.5080 # SOURCE3 17 0.0306 - bond_coeff @bond:o-p3 harmonic 440.4 1.5150 # SOURCE3 35 0.0297 - bond_coeff @bond:o-p4 harmonic 456.4 1.5030 # SOURCE3 42 0.0749 - bond_coeff @bond:o-p5 harmonic 487.7 1.4810 # SOURCE1 263 0.0205 - bond_coeff @bond:o-pe harmonic 432.6 1.5210 # SOURCE3 20 0.0171 - bond_coeff @bond:o-pf harmonic 432.6 1.5210 # SOURCE3 20 same_as_o-pe - bond_coeff @bond:o-px harmonic 459.2 1.5010 # SOURCE3 37 0.0160 - bond_coeff @bond:o-py harmonic 477.5 1.4880 # SOURCE3 63 0.0091 - bond_coeff @bond:o-s harmonic 194.8 1.8020 # SOURCE3 2 0.0000 - bond_coeff @bond:o-s2 harmonic 333.6 1.5990 # SOURCE3 3 0.0707 - bond_coeff @bond:o-s4 harmonic 448.7 1.4970 # SOURCE1 90 0.0000 - bond_coeff @bond:o-s6 harmonic 541.1 1.4360 # SOURCE1 1038 0.0128 - bond_coeff @bond:o-sh harmonic 328.0 1.6050 # SOURCE3 2 0.0000 - bond_coeff @bond:os-os harmonic 343.6 1.4660 # SOURCE1 20 0.0067 - bond_coeff @bond:os-p2 harmonic 371.9 1.5730 # SOURCE1 16 0.0000 - bond_coeff @bond:os-p3 harmonic 272.2 1.6860 # SOURCE3 6 0.0201 - bond_coeff @bond:os-p4 harmonic 311.6 1.6360 # SOURCE3 4 0.0057 - bond_coeff @bond:os-p5 harmonic 342.5 1.6020 # SOURCE1 248 0.0400 - bond_coeff @bond:os-py harmonic 328.5 1.6170 # SOURCE3 17 0.0139 - bond_coeff @bond:os-s harmonic 195.8 1.8000 # SOURCE3 3 0.0052 - bond_coeff @bond:o-ss harmonic 398.5 1.5370 # SOURCE3 3 0.0501 - bond_coeff @bond:os-s4 harmonic 253.9 1.6990 # SOURCE3 8 0.0223 - bond_coeff @bond:os-s6 harmonic 355.0 1.5770 # SOURCE1 75 0.0030 - bond_coeff @bond:os-sh harmonic 273.6 1.6710 # SOURCE3 3 0.0106 - bond_coeff @bond:os-ss harmonic 250.5 1.7040 # SOURCE3 9 0.0277 - bond_coeff @bond:os-sy harmonic 253.9 1.6990 # SOURCE3 1 0.0000 - bond_coeff @bond:o-sx harmonic 434.2 1.5080 # SOURCE3 40 0.0130 - bond_coeff @bond:o-sy harmonic 493.0 1.4660 # SOURCE3 92 0.0114 - bond_coeff @bond:p2-p2 harmonic 490.3 1.7860 # SOURCE3 25 0.3488 - bond_coeff @bond:p2-p3 harmonic 211.9 2.1520 # SOURCE3 9 0.1777 - bond_coeff @bond:p2-p4 harmonic 200.4 2.1790 # SOUECE3 1 - bond_coeff @bond:p2-p5 harmonic 199.9 2.1800 # SOUECE3 1 - bond_coeff @bond:p2-pe harmonic 401.6 1.8670 # SOURCE3 16 0.3571 - bond_coeff @bond:p2-pf harmonic 401.6 1.8670 # SOURCE3 16 same_as_p2-pe - bond_coeff @bond:p2-s harmonic 361.6 1.7720 # SOURCE3 26 0.3014 - bond_coeff @bond:p2-s4 harmonic 139.4 2.1900 # SOUECE3 1 - bond_coeff @bond:p2-s6 harmonic 142.3 2.1800 # SOUECE3 1 - bond_coeff @bond:p2-sh harmonic 224.0 1.9710 # SOURCE3 10 0.2829 - bond_coeff @bond:p2-ss harmonic 226.6 1.9660 # SOURCE3 10 0.2739 - bond_coeff @bond:p3-p3 harmonic 186.5 2.2140 # SOURCE1 41 0.0000 - bond_coeff @bond:p3-p4 harmonic 185.7 2.2160 # SOURCE3 3 0.0011 - bond_coeff @bond:p3-p5 harmonic 186.9 2.2130 # SOURCE3 9 0.0265 - bond_coeff @bond:p3-s harmonic 179.7 2.0700 # SOUECE3 1 - bond_coeff @bond:p3-s4 harmonic 173.2 2.0870 # SOURCE3 8 0.2235 - bond_coeff @bond:p3-s6 harmonic 176.9 2.0770 # SOURCE3 11 0.1420 - bond_coeff @bond:p3-sh harmonic 157.3 2.1320 # SOURCE3 3 0.0078 - bond_coeff @bond:p3-ss harmonic 161.0 2.1210 # SOURCE3 3 0.0059 - bond_coeff @bond:p4-p4 harmonic 273.1 2.0340 # SOURCE1 1 0.0000 - bond_coeff @bond:p4-p5 harmonic 178.0 2.2370 # SOUECE3 1 - bond_coeff @bond:p4-s harmonic 152.7 2.1460 # SOURCE3 5 0.0601 - bond_coeff @bond:p4-s4 harmonic 123.2 2.2510 # SOUECE3 1 - bond_coeff @bond:p4-s6 harmonic 118.9 2.2690 # SOUECE3 1 - bond_coeff @bond:p4-sh harmonic 163.1 2.1150 # SOURCE3 4 0.0008 - bond_coeff @bond:p4-ss harmonic 167.0 2.1040 # SOURCE3 4 0.0044 - bond_coeff @bond:p5-p5 harmonic 261.4 2.0540 # SOURCE1 1 0.0000 - bond_coeff @bond:p5-s harmonic 250.8 1.9220 # SOURCE1 89 0.0140 - bond_coeff @bond:p5-s4 harmonic 191.9 2.0400 # SOUECE3 1 - bond_coeff @bond:p5-s6 harmonic 191.9 2.0400 # SOUECE3 1 - bond_coeff @bond:p5-sh harmonic 175.0 2.0820 # SOURCE3 3 0.0035 - bond_coeff @bond:p5-ss harmonic 163.1 2.1149 # SOURCE4 24 0.0106 - bond_coeff @bond:pe-pe harmonic 240.7 2.0920 # SOURCE3 7 0.1369 - bond_coeff @bond:pe-pf harmonic 260.8 2.0550 # SOURCE3 1 0.0000 - bond_coeff @bond:pe-px harmonic 291.4 2.0050 # SOURCE3 12 0.2609 - bond_coeff @bond:pe-py harmonic 278.6 2.0250 # SOURCE3 12 0.2617 - bond_coeff @bond:pe-s harmonic 374.7 1.7580 # SOURCE3 31 0.3197 - bond_coeff @bond:pe-sx harmonic 145.9 2.1680 # SOURCE3 9 0.1743 - bond_coeff @bond:pe-sy harmonic 133.0 2.2130 # SOURCE3 6 0.0127 - bond_coeff @bond:pf-pf harmonic 240.7 2.0920 # SOURCE3 7 same_as_pe-pe - bond_coeff @bond:pf-px harmonic 291.4 2.0050 # SOURCE3 12 same_as_pe-px - bond_coeff @bond:pf-py harmonic 278.6 2.0250 # SOURCE3 12 same_as_pe-py - bond_coeff @bond:pf-s harmonic 374.7 1.7580 # SOURCE3 31 same_as_pe-s - bond_coeff @bond:pf-sx harmonic 145.9 2.1680 # SOURCE3 9 same_as_pe-sx - bond_coeff @bond:pf-sy harmonic 133.0 2.2130 # SOURCE3 6 same_as_pe-sy - bond_coeff @bond:px-py harmonic 192.3 2.1990 # SOURCE3 5 0.0238 - bond_coeff @bond:px-sx harmonic 125.4 2.2420 # SOURCE3 3 0.0119 - bond_coeff @bond:px-sy harmonic 123.7 2.2490 # SOURCE3 3 0.0272 - bond_coeff @bond:py-py harmonic 197.5 2.1860 # SOURCE3 8 0.0132 - bond_coeff @bond:py-sx harmonic 121.2 2.2590 # SOURCE3 7 0.0603 - bond_coeff @bond:py-sy harmonic 141.7 2.1820 # SOURCE3 5 0.0047 - bond_coeff @bond:s4-s4 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s4-s6 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s4-sh harmonic 125.7 2.1680 # SOURCE3 3 0.0227 - bond_coeff @bond:s4-ss harmonic 126.2 2.1660 # SOURCE3 5 0.0247 - bond_coeff @bond:s6-s6 harmonic 151.5 2.0800 # SOUECE3 1 - bond_coeff @bond:s6-sh harmonic 142.6 2.1080 # SOURCE3 3 0.0144 - bond_coeff @bond:s6-ss harmonic 139.6 2.1180 # SOURCE3 5 0.0209 - bond_coeff @bond:sh-sh harmonic 158.9 2.0580 # SOURCE2 1 0.0000 - bond_coeff @bond:sh-ss harmonic 155.8 2.0670 # SOURCE3 3 0.0029 - bond_coeff @bond:s-s harmonic 169.0 2.0300 # SOURCE3 1 0.0000 - bond_coeff @bond:s-s2 harmonic 229.2 1.8970 # SOURCE1 5 0.0000 - bond_coeff @bond:s-s4 harmonic 152.8 2.0760 # SOURCE3 4 0.0345 - bond_coeff @bond:s-s6 harmonic 166.0 2.0380 # SOURCE3 3 0.0311 - bond_coeff @bond:s-sh harmonic 142.0 2.1100 # SOURCE3 2 0.0000 - bond_coeff @bond:s-ss harmonic 148.5 2.0890 # SOURCE3 1 0.0000 - bond_coeff @bond:ss-ss harmonic 161.7 2.0500 # SOURCE1 225 0.0015 - bond_coeff @bond:sx-sx harmonic 80.9 2.3910 # SOURCE3 3 0.0185 - bond_coeff @bond:sx-sy harmonic 105.3 2.2550 # SOURCE3 5 0.0737 - bond_coeff @bond:sy-sy harmonic 106.4 2.2500 # SOURCE3 3 0.0289 - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:ow-hw @atom:ow @atom:hw - @bond:br-br @atom:br @atom:br - @bond:br-c1 @atom:br @atom:c1 - @bond:br-c2 @atom:br @atom:c2 - @bond:br-c @atom:br @atom:c - @bond:br-c3 @atom:br @atom:c3 - @bond:br-ca @atom:br @atom:ca - @bond:br-cc @atom:br @atom:cc - @bond:br-cx @atom:br @atom:cx - @bond:br-i @atom:br @atom:i - @bond:br-n1 @atom:br @atom:n1 - @bond:br-n2 @atom:br @atom:n2 - @bond:br-n @atom:br @atom:n - @bond:br-n3 @atom:br @atom:n3 - @bond:br-n4 @atom:br @atom:n4 - @bond:br-na @atom:br @atom:na - @bond:br-nh @atom:br @atom:nh - @bond:br-no @atom:br @atom:no - @bond:br-o @atom:br @atom:o - @bond:br-oh @atom:br @atom:oh - @bond:br-os @atom:br @atom:os - @bond:br-p2 @atom:br @atom:p2 - @bond:br-p3 @atom:br @atom:p3 - @bond:br-p4 @atom:br @atom:p4 - @bond:br-p5 @atom:br @atom:p5 - @bond:br-s @atom:br @atom:s - @bond:br-s4 @atom:br @atom:s4 - @bond:br-s6 @atom:br @atom:s6 - @bond:br-sh @atom:br @atom:sh - @bond:br-ss @atom:br @atom:ss - @bond:c1-c1 @atom:c1 @atom:c1 - @bond:c1-c2 @atom:c1 @atom:c2 - @bond:c1-c3 @atom:c1 @atom:c3 - @bond:c1-ca @atom:c1 @atom:ca - @bond:c1-ce @atom:c1 @atom:ce - @bond:c1-cg @atom:c1 @atom:cg - @bond:c1-ch @atom:c1 @atom:ch - @bond:c1-cl @atom:c1 @atom:cl - @bond:c1-cx @atom:c1 @atom:cx - @bond:c1-f @atom:c1 @atom:f - @bond:c1-ha @atom:c1 @atom:ha - @bond:c1-hc @atom:c1 @atom:hc - @bond:c1-i @atom:c1 @atom:i - @bond:c1-n1 @atom:c1 @atom:n1 - @bond:c1-n2 @atom:c1 @atom:n2 - @bond:c1-n3 @atom:c1 @atom:n3 - @bond:c1-n4 @atom:c1 @atom:n4 - @bond:c1-n @atom:c1 @atom:n - @bond:c1-na @atom:c1 @atom:na - @bond:c1-ne @atom:c1 @atom:ne - @bond:c1-nf @atom:c1 @atom:nf - @bond:c1-nh @atom:c1 @atom:nh - @bond:c1-no @atom:c1 @atom:no - @bond:c1-o @atom:c1 @atom:o - @bond:c1-oh @atom:c1 @atom:oh - @bond:c1-os @atom:c1 @atom:os - @bond:c1-p2 @atom:c1 @atom:p2 - @bond:c1-p3 @atom:c1 @atom:p3 - @bond:c1-p4 @atom:c1 @atom:p4 - @bond:c1-p5 @atom:c1 @atom:p5 - @bond:c1-s2 @atom:c1 @atom:s2 - @bond:c1-s @atom:c1 @atom:s - @bond:c1-s4 @atom:c1 @atom:s4 - @bond:c1-s6 @atom:c1 @atom:s6 - @bond:c1-sh @atom:c1 @atom:sh - @bond:c1-ss @atom:c1 @atom:ss - @bond:c2-c2 @atom:c2 @atom:c2 - @bond:c2-c3 @atom:c2 @atom:c3 - @bond:c2-ca @atom:c2 @atom:ca - @bond:c2-cc @atom:c2 @atom:cc - @bond:c2-cd @atom:c2 @atom:cd - @bond:c2-ce @atom:c2 @atom:ce - @bond:c2-cf @atom:c2 @atom:cf - @bond:c2-cl @atom:c2 @atom:cl - @bond:c2-cu @atom:c2 @atom:cu - @bond:c2-cx @atom:c2 @atom:cx - @bond:c2-cy @atom:c2 @atom:cy - @bond:c2-f @atom:c2 @atom:f - @bond:c2-h4 @atom:c2 @atom:h4 - @bond:c2-h5 @atom:c2 @atom:h5 - @bond:c2-ha @atom:c2 @atom:ha - @bond:c2-hc @atom:c2 @atom:hc - @bond:c2-hx @atom:c2 @atom:hx - @bond:c2-i @atom:c2 @atom:i - @bond:c2-n1 @atom:c2 @atom:n1 - @bond:c2-n2 @atom:c2 @atom:n2 - @bond:c2-n3 @atom:c2 @atom:n3 - @bond:c2-n @atom:c2 @atom:n - @bond:c2-n4 @atom:c2 @atom:n4 - @bond:c2-na @atom:c2 @atom:na - @bond:c2-nc @atom:c2 @atom:nc - @bond:c2-nd @atom:c2 @atom:nd - @bond:c2-ne @atom:c2 @atom:ne - @bond:c2-nf @atom:c2 @atom:nf - @bond:c2-nh @atom:c2 @atom:nh - @bond:c2-no @atom:c2 @atom:no - @bond:c2-o @atom:c2 @atom:o - @bond:c2-oh @atom:c2 @atom:oh - @bond:c2-os @atom:c2 @atom:os - @bond:c2-p2 @atom:c2 @atom:p2 - @bond:c2-p3 @atom:c2 @atom:p3 - @bond:c2-p4 @atom:c2 @atom:p4 - @bond:c2-p5 @atom:c2 @atom:p5 - @bond:c2-pe @atom:c2 @atom:pe - @bond:c2-pf @atom:c2 @atom:pf - @bond:c2-s2 @atom:c2 @atom:s2 - @bond:c2-s @atom:c2 @atom:s - @bond:c2-s4 @atom:c2 @atom:s4 - @bond:c2-s6 @atom:c2 @atom:s6 - @bond:c2-sh @atom:c2 @atom:sh - @bond:c2-ss @atom:c2 @atom:ss - @bond:c3-c3 @atom:c3 @atom:c3 - @bond:c3-ca @atom:c3 @atom:ca - @bond:c3-cc @atom:c3 @atom:cc - @bond:c3-cd @atom:c3 @atom:cd - @bond:c3-ce @atom:c3 @atom:ce - @bond:c3-cf @atom:c3 @atom:cf - @bond:c3-cl @atom:c3 @atom:cl - @bond:c3-cu @atom:c3 @atom:cu - @bond:c3-cv @atom:c3 @atom:cv - @bond:c3-cx @atom:c3 @atom:cx - @bond:c3-cy @atom:c3 @atom:cy - @bond:c3-f @atom:c3 @atom:f - @bond:c3-h1 @atom:c3 @atom:h1 - @bond:c3-h2 @atom:c3 @atom:h2 - @bond:c3-h3 @atom:c3 @atom:h3 - @bond:c3-hc @atom:c3 @atom:hc - @bond:c3-hx @atom:c3 @atom:hx - @bond:c3-i @atom:c3 @atom:i - @bond:c3-n1 @atom:c3 @atom:n1 - @bond:c3-n2 @atom:c3 @atom:n2 - @bond:c3-n @atom:c3 @atom:n - @bond:c3-n3 @atom:c3 @atom:n3 - @bond:c3-n4 @atom:c3 @atom:n4 - @bond:c3-na @atom:c3 @atom:na - @bond:c3-nc @atom:c3 @atom:nc - @bond:c3-nd @atom:c3 @atom:nd - @bond:c3-nh @atom:c3 @atom:nh - @bond:c3-no @atom:c3 @atom:no - @bond:c3-o @atom:c3 @atom:o - @bond:c3-oh @atom:c3 @atom:oh - @bond:c3-os @atom:c3 @atom:os - @bond:c3-p2 @atom:c3 @atom:p2 - @bond:c3-p3 @atom:c3 @atom:p3 - @bond:c3-p4 @atom:c3 @atom:p4 - @bond:c3-p5 @atom:c3 @atom:p5 - @bond:c3-px @atom:c3 @atom:px - @bond:c3-py @atom:c3 @atom:py - @bond:c3-s @atom:c3 @atom:s - @bond:c3-s4 @atom:c3 @atom:s4 - @bond:c3-s6 @atom:c3 @atom:s6 - @bond:c3-sh @atom:c3 @atom:sh - @bond:c3-ss @atom:c3 @atom:ss - @bond:c3-sx @atom:c3 @atom:sx - @bond:c3-sy @atom:c3 @atom:sy - @bond:ca-ca @atom:ca @atom:ca - @bond:ca-cc @atom:ca @atom:cc - @bond:ca-cd @atom:ca @atom:cd - @bond:ca-ce @atom:ca @atom:ce - @bond:ca-cf @atom:ca @atom:cf - @bond:ca-cg @atom:ca @atom:cg - @bond:ca-ch @atom:ca @atom:ch - @bond:ca-cl @atom:ca @atom:cl - @bond:ca-cp @atom:ca @atom:cp - @bond:ca-cq @atom:ca @atom:cq - @bond:ca-cx @atom:ca @atom:cx - @bond:ca-cy @atom:ca @atom:cy - @bond:ca-f @atom:ca @atom:f - @bond:ca-h4 @atom:ca @atom:h4 - @bond:ca-h5 @atom:ca @atom:h5 - @bond:ca-ha @atom:ca @atom:ha - @bond:ca-i @atom:ca @atom:i - @bond:ca-n1 @atom:ca @atom:n1 - @bond:ca-n2 @atom:ca @atom:n2 - @bond:ca-n @atom:ca @atom:n - @bond:ca-n4 @atom:ca @atom:n4 - @bond:ca-na @atom:ca @atom:na - @bond:ca-nb @atom:ca @atom:nb - @bond:ca-nc @atom:ca @atom:nc - @bond:ca-nd @atom:ca @atom:nd - @bond:ca-ne @atom:ca @atom:ne - @bond:ca-nf @atom:ca @atom:nf - @bond:ca-nh @atom:ca @atom:nh - @bond:ca-no @atom:ca @atom:no - @bond:ca-o @atom:ca @atom:o - @bond:ca-oh @atom:ca @atom:oh - @bond:ca-os @atom:ca @atom:os - @bond:ca-p2 @atom:ca @atom:p2 - @bond:ca-p3 @atom:ca @atom:p3 - @bond:ca-p4 @atom:ca @atom:p4 - @bond:ca-p5 @atom:ca @atom:p5 - @bond:ca-pe @atom:ca @atom:pe - @bond:ca-pf @atom:ca @atom:pf - @bond:ca-px @atom:ca @atom:px - @bond:ca-py @atom:ca @atom:py - @bond:ca-s @atom:ca @atom:s - @bond:ca-s4 @atom:ca @atom:s4 - @bond:ca-s6 @atom:ca @atom:s6 - @bond:ca-sh @atom:ca @atom:sh - @bond:ca-ss @atom:ca @atom:ss - @bond:ca-sx @atom:ca @atom:sx - @bond:ca-sy @atom:ca @atom:sy - @bond:c-c1 @atom:c @atom:c1 - @bond:c-c2 @atom:c @atom:c2 - @bond:c-c @atom:c @atom:c - @bond:c-c3 @atom:c @atom:c3 - @bond:c-ca @atom:c @atom:ca - @bond:c-cc @atom:c @atom:cc - @bond:cc-cc @atom:cc @atom:cc - @bond:cc-cd @atom:cc @atom:cd - @bond:cc-ce @atom:cc @atom:ce - @bond:cc-cf @atom:cc @atom:cf - @bond:cc-cg @atom:cc @atom:cg - @bond:cc-ch @atom:cc @atom:ch - @bond:cc-cl @atom:cc @atom:cl - @bond:cc-cx @atom:cc @atom:cx - @bond:c-cd @atom:c @atom:cd - @bond:c-ce @atom:c @atom:ce - @bond:c-cf @atom:c @atom:cf - @bond:cc-f @atom:cc @atom:f - @bond:c-cg @atom:c @atom:cg - @bond:c-ch @atom:c @atom:ch - @bond:cc-h4 @atom:cc @atom:h4 - @bond:cc-h5 @atom:cc @atom:h5 - @bond:cc-ha @atom:cc @atom:ha - @bond:c-cl @atom:c @atom:cl - @bond:cc-n2 @atom:cc @atom:n2 - @bond:cc-n @atom:cc @atom:n - @bond:cc-n4 @atom:cc @atom:n4 - @bond:cc-na @atom:cc @atom:na - @bond:cc-nc @atom:cc @atom:nc - @bond:cc-nd @atom:cc @atom:nd - @bond:cc-ne @atom:cc @atom:ne - @bond:cc-nf @atom:cc @atom:nf - @bond:cc-nh @atom:cc @atom:nh - @bond:cc-no @atom:cc @atom:no - @bond:cc-oh @atom:cc @atom:oh - @bond:cc-os @atom:cc @atom:os - @bond:cc-pd @atom:cc @atom:pd - @bond:cc-sh @atom:cc @atom:sh - @bond:cc-ss @atom:cc @atom:ss - @bond:cc-sx @atom:cc @atom:sx - @bond:cc-sy @atom:cc @atom:sy - @bond:c-cu @atom:c @atom:cu - @bond:c-cx @atom:c @atom:cx - @bond:c-cy @atom:c @atom:cy - @bond:cd-cd @atom:cd @atom:cd - @bond:cd-ce @atom:cd @atom:ce - @bond:cd-cf @atom:cd @atom:cf - @bond:cd-cg @atom:cd @atom:cg - @bond:cd-ch @atom:cd @atom:ch - @bond:cd-cl @atom:cd @atom:cl - @bond:cd-cx @atom:cd @atom:cx - @bond:cd-cy @atom:cd @atom:cy - @bond:cd-h4 @atom:cd @atom:h4 - @bond:cd-h5 @atom:cd @atom:h5 - @bond:cd-ha @atom:cd @atom:ha - @bond:cd-n2 @atom:cd @atom:n2 - @bond:cd-n @atom:cd @atom:n - @bond:cd-na @atom:cd @atom:na - @bond:cd-nc @atom:cd @atom:nc - @bond:cd-nd @atom:cd @atom:nd - @bond:cd-ne @atom:cd @atom:ne - @bond:cd-nh @atom:cd @atom:nh - @bond:cd-oh @atom:cd @atom:oh - @bond:cd-os @atom:cd @atom:os - @bond:cd-pc @atom:cd @atom:pc - @bond:cd-ss @atom:cd @atom:ss - @bond:cd-sy @atom:cd @atom:sy - @bond:ce-ce @atom:ce @atom:ce - @bond:ce-cf @atom:ce @atom:cf - @bond:ce-cg @atom:ce @atom:cg - @bond:ce-ch @atom:ce @atom:ch - @bond:ce-cl @atom:ce @atom:cl - @bond:ce-cx @atom:ce @atom:cx - @bond:ce-cy @atom:ce @atom:cy - @bond:ce-h4 @atom:ce @atom:h4 - @bond:ce-ha @atom:ce @atom:ha - @bond:ce-n1 @atom:ce @atom:n1 - @bond:ce-n2 @atom:ce @atom:n2 - @bond:ce-n @atom:ce @atom:n - @bond:ce-na @atom:ce @atom:na - @bond:ce-ne @atom:ce @atom:ne - @bond:ce-nf @atom:ce @atom:nf - @bond:ce-nh @atom:ce @atom:nh - @bond:ce-oh @atom:ce @atom:oh - @bond:ce-os @atom:ce @atom:os - @bond:ce-p2 @atom:ce @atom:p2 - @bond:ce-pe @atom:ce @atom:pe - @bond:ce-px @atom:ce @atom:px - @bond:ce-py @atom:ce @atom:py - @bond:ce-s @atom:ce @atom:s - @bond:ce-ss @atom:ce @atom:ss - @bond:ce-sx @atom:ce @atom:sx - @bond:ce-sy @atom:ce @atom:sy - @bond:c-f @atom:c @atom:f - @bond:cf-cf @atom:cf @atom:cf - @bond:cf-cg @atom:cf @atom:cg - @bond:cf-ch @atom:cf @atom:ch - @bond:cf-h4 @atom:cf @atom:h4 - @bond:cf-ha @atom:cf @atom:ha - @bond:cf-n1 @atom:cf @atom:n1 - @bond:cf-n2 @atom:cf @atom:n2 - @bond:cf-n @atom:cf @atom:n - @bond:cf-ne @atom:cf @atom:ne - @bond:cf-nf @atom:cf @atom:nf - @bond:cf-nh @atom:cf @atom:nh - @bond:cf-oh @atom:cf @atom:oh - @bond:cf-os @atom:cf @atom:os - @bond:cf-p2 @atom:cf @atom:p2 - @bond:cf-pf @atom:cf @atom:pf - @bond:cf-px @atom:cf @atom:px - @bond:cf-py @atom:cf @atom:py - @bond:cf-s @atom:cf @atom:s - @bond:cf-sx @atom:cf @atom:sx - @bond:cf-sy @atom:cf @atom:sy - @bond:cg-cg @atom:cg @atom:cg - @bond:cg-ch @atom:cg @atom:ch - @bond:cg-n1 @atom:cg @atom:n1 - @bond:cg-ne @atom:cg @atom:ne - @bond:cg-pe @atom:cg @atom:pe - @bond:c-h4 @atom:c @atom:h4 - @bond:c-h5 @atom:c @atom:h5 - @bond:c-ha @atom:c @atom:ha - @bond:ch-ch @atom:ch @atom:ch - @bond:ch-n1 @atom:ch @atom:n1 - @bond:ch-nf @atom:ch @atom:nf - @bond:ch-pf @atom:ch @atom:pf - @bond:c-i @atom:c @atom:i - @bond:cl-cl @atom:cl @atom:cl - @bond:cl-cx @atom:cl @atom:cx - @bond:cl-cy @atom:cl @atom:cy - @bond:cl-f @atom:cl @atom:f - @bond:cl-i @atom:cl @atom:i - @bond:cl-n1 @atom:cl @atom:n1 - @bond:cl-n2 @atom:cl @atom:n2 - @bond:cl-n3 @atom:cl @atom:n3 - @bond:cl-n @atom:cl @atom:n - @bond:cl-n4 @atom:cl @atom:n4 - @bond:cl-na @atom:cl @atom:na - @bond:cl-nh @atom:cl @atom:nh - @bond:cl-no @atom:cl @atom:no - @bond:cl-o @atom:cl @atom:o - @bond:cl-oh @atom:cl @atom:oh - @bond:cl-os @atom:cl @atom:os - @bond:cl-p2 @atom:cl @atom:p2 - @bond:cl-p3 @atom:cl @atom:p3 - @bond:cl-p4 @atom:cl @atom:p4 - @bond:cl-p5 @atom:cl @atom:p5 - @bond:cl-pb @atom:cl @atom:pb - @bond:cl-s @atom:cl @atom:s - @bond:cl-s2 @atom:cl @atom:s2 - @bond:cl-s4 @atom:cl @atom:s4 - @bond:cl-s6 @atom:cl @atom:s6 - @bond:cl-sh @atom:cl @atom:sh - @bond:cl-ss @atom:cl @atom:ss - @bond:cl-sx @atom:cl @atom:sx - @bond:cl-sy @atom:cl @atom:sy - @bond:c-n2 @atom:c @atom:n2 - @bond:c-n4 @atom:c @atom:n4 - @bond:c-n @atom:c @atom:n - @bond:c-nc @atom:c @atom:nc - @bond:c-nd @atom:c @atom:nd - @bond:c-ne @atom:c @atom:ne - @bond:c-nf @atom:c @atom:nf - @bond:c-no @atom:c @atom:no - @bond:c-o @atom:c @atom:o - @bond:c-oh @atom:c @atom:oh - @bond:c-os @atom:c @atom:os - @bond:c-p2 @atom:c @atom:p2 - @bond:c-p3 @atom:c @atom:p3 - @bond:c-p4 @atom:c @atom:p4 - @bond:c-p5 @atom:c @atom:p5 - @bond:cp-cp @atom:cp @atom:cp - @bond:cp-cq @atom:cp @atom:cq - @bond:c-pe @atom:c @atom:pe - @bond:c-pf @atom:c @atom:pf - @bond:cp-na @atom:cp @atom:na - @bond:cp-nb @atom:cp @atom:nb - @bond:c-px @atom:c @atom:px - @bond:c-py @atom:c @atom:py - @bond:cq-cq @atom:cq @atom:cq - @bond:c-s @atom:c @atom:s - @bond:c-s4 @atom:c @atom:s4 - @bond:c-s6 @atom:c @atom:s6 - @bond:c-sh @atom:c @atom:sh - @bond:c-ss @atom:c @atom:ss - @bond:c-sx @atom:c @atom:sx - @bond:c-sy @atom:c @atom:sy - @bond:cu-cu @atom:cu @atom:cu - @bond:cu-cx @atom:cu @atom:cx - @bond:cu-ha @atom:cu @atom:ha - @bond:cv-cv @atom:cv @atom:cv - @bond:cv-cy @atom:cv @atom:cy - @bond:cv-ha @atom:cv @atom:ha - @bond:cx-cv @atom:cx @atom:cv - @bond:cx-cx @atom:cx @atom:cx - @bond:cx-cy @atom:cx @atom:cy - @bond:cx-f @atom:cx @atom:f - @bond:cx-h1 @atom:cx @atom:h1 - @bond:cx-h2 @atom:cx @atom:h2 - @bond:cx-hc @atom:cx @atom:hc - @bond:cx-hx @atom:cx @atom:hx - @bond:cx-n2 @atom:cx @atom:n2 - @bond:cx-n3 @atom:cx @atom:n3 - @bond:cx-n @atom:cx @atom:n - @bond:cx-na @atom:cx @atom:na - @bond:cx-nh @atom:cx @atom:nh - @bond:cx-oh @atom:cx @atom:oh - @bond:cx-os @atom:cx @atom:os - @bond:cx-p3 @atom:cx @atom:p3 - @bond:cx-s4 @atom:cx @atom:s4 - @bond:cx-s6 @atom:cx @atom:s6 - @bond:cx-ss @atom:cx @atom:ss - @bond:cy-cy @atom:cy @atom:cy - @bond:cy-f @atom:cy @atom:f - @bond:cy-h1 @atom:cy @atom:h1 - @bond:cy-h2 @atom:cy @atom:h2 - @bond:cy-hc @atom:cy @atom:hc - @bond:cy-n @atom:cy @atom:n - @bond:cy-n3 @atom:cy @atom:n3 - @bond:cy-oh @atom:cy @atom:oh - @bond:cy-os @atom:cy @atom:os - @bond:cy-s6 @atom:cy @atom:s6 - @bond:cy-ss @atom:cy @atom:ss - @bond:cz-nh @atom:cz @atom:nh - @bond:f-n1 @atom:f @atom:n1 - @bond:f-n2 @atom:f @atom:n2 - @bond:f-n3 @atom:f @atom:n3 - @bond:f-n @atom:f @atom:n - @bond:f-n4 @atom:f @atom:n4 - @bond:f-na @atom:f @atom:na - @bond:f-nh @atom:f @atom:nh - @bond:f-no @atom:f @atom:no - @bond:f-o @atom:f @atom:o - @bond:f-oh @atom:f @atom:oh - @bond:f-os @atom:f @atom:os - @bond:f-p2 @atom:f @atom:p2 - @bond:f-p3 @atom:f @atom:p3 - @bond:f-p4 @atom:f @atom:p4 - @bond:f-p5 @atom:f @atom:p5 - @bond:f-s2 @atom:f @atom:s2 - @bond:f-s @atom:f @atom:s - @bond:f-s4 @atom:f @atom:s4 - @bond:f-s6 @atom:f @atom:s6 - @bond:f-sh @atom:f @atom:sh - @bond:f-ss @atom:f @atom:ss - @bond:hn-n1 @atom:hn @atom:n1 - @bond:hn-n2 @atom:hn @atom:n2 - @bond:hn-n3 @atom:hn @atom:n3 - @bond:hn-n @atom:hn @atom:n - @bond:hn-n4 @atom:hn @atom:n4 - @bond:hn-na @atom:hn @atom:na - @bond:hn-nh @atom:hn @atom:nh - @bond:hn-no @atom:hn @atom:no - @bond:ho-o @atom:ho @atom:o - @bond:ho-oh @atom:ho @atom:oh - @bond:hp-p2 @atom:hp @atom:p2 - @bond:hp-p3 @atom:hp @atom:p3 - @bond:hp-p4 @atom:hp @atom:p4 - @bond:hp-p5 @atom:hp @atom:p5 - @bond:hs-s @atom:hs @atom:s - @bond:hs-s4 @atom:hs @atom:s4 - @bond:hs-s6 @atom:hs @atom:s6 - @bond:hs-sh @atom:hs @atom:sh - @bond:i-i @atom:i @atom:i - @bond:i-n1 @atom:i @atom:n1 - @bond:i-n2 @atom:i @atom:n2 - @bond:i-n @atom:i @atom:n - @bond:i-n3 @atom:i @atom:n3 - @bond:i-n4 @atom:i @atom:n4 - @bond:i-na @atom:i @atom:na - @bond:i-nh @atom:i @atom:nh - @bond:i-no @atom:i @atom:no - @bond:i-o @atom:i @atom:o - @bond:i-oh @atom:i @atom:oh - @bond:i-os @atom:i @atom:os - @bond:i-p2 @atom:i @atom:p2 - @bond:i-p3 @atom:i @atom:p3 - @bond:i-p4 @atom:i @atom:p4 - @bond:i-p5 @atom:i @atom:p5 - @bond:i-s @atom:i @atom:s - @bond:i-s4 @atom:i @atom:s4 - @bond:i-s6 @atom:i @atom:s6 - @bond:i-sh @atom:i @atom:sh - @bond:i-ss @atom:i @atom:ss - @bond:n1-n1 @atom:n1 @atom:n1 - @bond:n1-n2 @atom:n1 @atom:n2 - @bond:n1-n3 @atom:n1 @atom:n3 - @bond:n1-n4 @atom:n1 @atom:n4 - @bond:n1-na @atom:n1 @atom:na - @bond:n1-nc @atom:n1 @atom:nc - @bond:n1-nd @atom:n1 @atom:nd - @bond:n1-ne @atom:n1 @atom:ne - @bond:n1-nf @atom:n1 @atom:nf - @bond:n1-nh @atom:n1 @atom:nh - @bond:n1-no @atom:n1 @atom:no - @bond:n1-o @atom:n1 @atom:o - @bond:n1-oh @atom:n1 @atom:oh - @bond:n1-os @atom:n1 @atom:os - @bond:n1-p2 @atom:n1 @atom:p2 - @bond:n1-p3 @atom:n1 @atom:p3 - @bond:n1-p4 @atom:n1 @atom:p4 - @bond:n1-p5 @atom:n1 @atom:p5 - @bond:n1-s2 @atom:n1 @atom:s2 - @bond:n1-s @atom:n1 @atom:s - @bond:n1-s4 @atom:n1 @atom:s4 - @bond:n1-s6 @atom:n1 @atom:s6 - @bond:n1-sh @atom:n1 @atom:sh - @bond:n1-ss @atom:n1 @atom:ss - @bond:n2-n2 @atom:n2 @atom:n2 - @bond:n2-n3 @atom:n2 @atom:n3 - @bond:n2-n4 @atom:n2 @atom:n4 - @bond:n2-na @atom:n2 @atom:na - @bond:n2-nc @atom:n2 @atom:nc - @bond:n2-nd @atom:n2 @atom:nd - @bond:n2-ne @atom:n2 @atom:ne - @bond:n2-nf @atom:n2 @atom:nf - @bond:n2-nh @atom:n2 @atom:nh - @bond:n2-no @atom:n2 @atom:no - @bond:n2-o @atom:n2 @atom:o - @bond:n2-oh @atom:n2 @atom:oh - @bond:n2-os @atom:n2 @atom:os - @bond:n2-p2 @atom:n2 @atom:p2 - @bond:n2-p3 @atom:n2 @atom:p3 - @bond:n2-p4 @atom:n2 @atom:p4 - @bond:n2-p5 @atom:n2 @atom:p5 - @bond:n2-pe @atom:n2 @atom:pe - @bond:n2-pf @atom:n2 @atom:pf - @bond:n2-s2 @atom:n2 @atom:s2 - @bond:n2-s4 @atom:n2 @atom:s4 - @bond:n2-s @atom:n2 @atom:s - @bond:n2-s6 @atom:n2 @atom:s6 - @bond:n2-sh @atom:n2 @atom:sh - @bond:n2-ss @atom:n2 @atom:ss - @bond:n3-n3 @atom:n3 @atom:n3 - @bond:n3-n4 @atom:n3 @atom:n4 - @bond:n3-na @atom:n3 @atom:na - @bond:n3-nh @atom:n3 @atom:nh - @bond:n3-no @atom:n3 @atom:no - @bond:n3-o @atom:n3 @atom:o - @bond:n3-oh @atom:n3 @atom:oh - @bond:n3-os @atom:n3 @atom:os - @bond:n3-p2 @atom:n3 @atom:p2 - @bond:n3-p3 @atom:n3 @atom:p3 - @bond:n3-p4 @atom:n3 @atom:p4 - @bond:n3-p5 @atom:n3 @atom:p5 - @bond:n3-py @atom:n3 @atom:py - @bond:n3-s @atom:n3 @atom:s - @bond:n3-s4 @atom:n3 @atom:s4 - @bond:n3-s6 @atom:n3 @atom:s6 - @bond:n3-sh @atom:n3 @atom:sh - @bond:n3-ss @atom:n3 @atom:ss - @bond:n3-sy @atom:n3 @atom:sy - @bond:n4-n4 @atom:n4 @atom:n4 - @bond:n4-na @atom:n4 @atom:na - @bond:n4-nh @atom:n4 @atom:nh - @bond:n4-no @atom:n4 @atom:no - @bond:n4-o @atom:n4 @atom:o - @bond:n4-oh @atom:n4 @atom:oh - @bond:n4-os @atom:n4 @atom:os - @bond:n4-p2 @atom:n4 @atom:p2 - @bond:n4-p3 @atom:n4 @atom:p3 - @bond:n4-p4 @atom:n4 @atom:p4 - @bond:n4-p5 @atom:n4 @atom:p5 - @bond:n4-py @atom:n4 @atom:py - @bond:n4-s @atom:n4 @atom:s - @bond:n4-s4 @atom:n4 @atom:s4 - @bond:n4-s6 @atom:n4 @atom:s6 - @bond:n4-sh @atom:n4 @atom:sh - @bond:n4-ss @atom:n4 @atom:ss - @bond:na-na @atom:na @atom:na - @bond:na-nb @atom:na @atom:nb - @bond:na-nc @atom:na @atom:nc - @bond:na-nd @atom:na @atom:nd - @bond:na-nh @atom:na @atom:nh - @bond:na-no @atom:na @atom:no - @bond:na-o @atom:na @atom:o - @bond:na-oh @atom:na @atom:oh - @bond:na-os @atom:na @atom:os - @bond:na-p2 @atom:na @atom:p2 - @bond:na-p3 @atom:na @atom:p3 - @bond:na-p4 @atom:na @atom:p4 - @bond:na-p5 @atom:na @atom:p5 - @bond:na-pc @atom:na @atom:pc - @bond:na-pd @atom:na @atom:pd - @bond:na-py @atom:na @atom:py - @bond:na-s @atom:na @atom:s - @bond:na-s4 @atom:na @atom:s4 - @bond:na-s6 @atom:na @atom:s6 - @bond:na-sh @atom:na @atom:sh - @bond:na-ss @atom:na @atom:ss - @bond:na-sy @atom:na @atom:sy - @bond:nb-nb @atom:nb @atom:nb - @bond:nb-pb @atom:nb @atom:pb - @bond:nc-nc @atom:nc @atom:nc - @bond:nc-nd @atom:nc @atom:nd - @bond:nc-os @atom:nc @atom:os - @bond:nc-ss @atom:nc @atom:ss - @bond:nc-sy @atom:nc @atom:sy - @bond:nd-nd @atom:nd @atom:nd - @bond:nd-os @atom:nd @atom:os - @bond:nd-ss @atom:nd @atom:ss - @bond:nd-sy @atom:nd @atom:sy - @bond:ne-ne @atom:ne @atom:ne - @bond:ne-nf @atom:ne @atom:nf - @bond:ne-o @atom:ne @atom:o - @bond:ne-p2 @atom:ne @atom:p2 - @bond:ne-pe @atom:ne @atom:pe - @bond:ne-px @atom:ne @atom:px - @bond:ne-py @atom:ne @atom:py - @bond:ne-s @atom:ne @atom:s - @bond:ne-sx @atom:ne @atom:sx - @bond:ne-sy @atom:ne @atom:sy - @bond:nf-nf @atom:nf @atom:nf - @bond:nf-o @atom:nf @atom:o - @bond:nf-p2 @atom:nf @atom:p2 - @bond:nf-pf @atom:nf @atom:pf - @bond:nf-px @atom:nf @atom:px - @bond:nf-py @atom:nf @atom:py - @bond:nf-s @atom:nf @atom:s - @bond:nf-sx @atom:nf @atom:sx - @bond:nf-sy @atom:nf @atom:sy - @bond:nh-nh @atom:nh @atom:nh - @bond:nh-no @atom:nh @atom:no - @bond:nh-o @atom:nh @atom:o - @bond:nh-oh @atom:nh @atom:oh - @bond:nh-os @atom:nh @atom:os - @bond:nh-p2 @atom:nh @atom:p2 - @bond:nh-p3 @atom:nh @atom:p3 - @bond:nh-p4 @atom:nh @atom:p4 - @bond:nh-p5 @atom:nh @atom:p5 - @bond:nh-s @atom:nh @atom:s - @bond:nh-s4 @atom:nh @atom:s4 - @bond:nh-s6 @atom:nh @atom:s6 - @bond:nh-sh @atom:nh @atom:sh - @bond:nh-ss @atom:nh @atom:ss - @bond:nh-sy @atom:nh @atom:sy - @bond:n-n1 @atom:n @atom:n1 - @bond:n-n2 @atom:n @atom:n2 - @bond:n-n3 @atom:n @atom:n3 - @bond:n-n4 @atom:n @atom:n4 - @bond:n-n @atom:n @atom:n - @bond:n-na @atom:n @atom:na - @bond:n-nc @atom:n @atom:nc - @bond:n-nd @atom:n @atom:nd - @bond:n-nh @atom:n @atom:nh - @bond:n-no @atom:n @atom:no - @bond:n-o @atom:n @atom:o - @bond:n-oh @atom:n @atom:oh - @bond:no-no @atom:no @atom:no - @bond:no-o @atom:no @atom:o - @bond:no-oh @atom:no @atom:oh - @bond:no-os @atom:no @atom:os - @bond:no-os @atom:no @atom:os - @bond:no-p2 @atom:no @atom:p2 - @bond:no-p3 @atom:no @atom:p3 - @bond:no-p4 @atom:no @atom:p4 - @bond:no-p5 @atom:no @atom:p5 - @bond:no-s @atom:no @atom:s - @bond:n-os @atom:n @atom:os - @bond:no-s4 @atom:no @atom:s4 - @bond:no-s6 @atom:no @atom:s6 - @bond:no-sh @atom:no @atom:sh - @bond:no-ss @atom:no @atom:ss - @bond:n-p2 @atom:n @atom:p2 - @bond:n-p3 @atom:n @atom:p3 - @bond:n-p4 @atom:n @atom:p4 - @bond:n-p5 @atom:n @atom:p5 - @bond:n-pc @atom:n @atom:pc - @bond:n-pd @atom:n @atom:pd - @bond:n-s @atom:n @atom:s - @bond:n-s4 @atom:n @atom:s4 - @bond:n-s6 @atom:n @atom:s6 - @bond:n-sh @atom:n @atom:sh - @bond:n-ss @atom:n @atom:ss - @bond:n-sy @atom:n @atom:sy - @bond:oh-oh @atom:oh @atom:oh - @bond:oh-os @atom:oh @atom:os - @bond:oh-p2 @atom:oh @atom:p2 - @bond:oh-p3 @atom:oh @atom:p3 - @bond:oh-p4 @atom:oh @atom:p4 - @bond:oh-p5 @atom:oh @atom:p5 - @bond:oh-py @atom:oh @atom:py - @bond:oh-s @atom:oh @atom:s - @bond:oh-s4 @atom:oh @atom:s4 - @bond:oh-s6 @atom:oh @atom:s6 - @bond:oh-sh @atom:oh @atom:sh - @bond:oh-ss @atom:oh @atom:ss - @bond:oh-sy @atom:oh @atom:sy - @bond:o-o @atom:o @atom:o - @bond:o-oh @atom:o @atom:oh - @bond:o-os @atom:o @atom:os - @bond:o-p2 @atom:o @atom:p2 - @bond:o-p3 @atom:o @atom:p3 - @bond:o-p4 @atom:o @atom:p4 - @bond:o-p5 @atom:o @atom:p5 - @bond:o-pe @atom:o @atom:pe - @bond:o-pf @atom:o @atom:pf - @bond:o-px @atom:o @atom:px - @bond:o-py @atom:o @atom:py - @bond:o-s @atom:o @atom:s - @bond:o-s2 @atom:o @atom:s2 - @bond:o-s4 @atom:o @atom:s4 - @bond:o-s6 @atom:o @atom:s6 - @bond:o-sh @atom:o @atom:sh - @bond:os-os @atom:os @atom:os - @bond:os-p2 @atom:os @atom:p2 - @bond:os-p3 @atom:os @atom:p3 - @bond:os-p4 @atom:os @atom:p4 - @bond:os-p5 @atom:os @atom:p5 - @bond:os-py @atom:os @atom:py - @bond:os-s @atom:os @atom:s - @bond:o-ss @atom:o @atom:ss - @bond:os-s4 @atom:os @atom:s4 - @bond:os-s6 @atom:os @atom:s6 - @bond:os-sh @atom:os @atom:sh - @bond:os-ss @atom:os @atom:ss - @bond:os-sy @atom:os @atom:sy - @bond:o-sx @atom:o @atom:sx - @bond:o-sy @atom:o @atom:sy - @bond:p2-p2 @atom:p2 @atom:p2 - @bond:p2-p3 @atom:p2 @atom:p3 - @bond:p2-p4 @atom:p2 @atom:p4 - @bond:p2-p5 @atom:p2 @atom:p5 - @bond:p2-pe @atom:p2 @atom:pe - @bond:p2-pf @atom:p2 @atom:pf - @bond:p2-s @atom:p2 @atom:s - @bond:p2-s4 @atom:p2 @atom:s4 - @bond:p2-s6 @atom:p2 @atom:s6 - @bond:p2-sh @atom:p2 @atom:sh - @bond:p2-ss @atom:p2 @atom:ss - @bond:p3-p3 @atom:p3 @atom:p3 - @bond:p3-p4 @atom:p3 @atom:p4 - @bond:p3-p5 @atom:p3 @atom:p5 - @bond:p3-s @atom:p3 @atom:s - @bond:p3-s4 @atom:p3 @atom:s4 - @bond:p3-s6 @atom:p3 @atom:s6 - @bond:p3-sh @atom:p3 @atom:sh - @bond:p3-ss @atom:p3 @atom:ss - @bond:p4-p4 @atom:p4 @atom:p4 - @bond:p4-p5 @atom:p4 @atom:p5 - @bond:p4-s @atom:p4 @atom:s - @bond:p4-s4 @atom:p4 @atom:s4 - @bond:p4-s6 @atom:p4 @atom:s6 - @bond:p4-sh @atom:p4 @atom:sh - @bond:p4-ss @atom:p4 @atom:ss - @bond:p5-p5 @atom:p5 @atom:p5 - @bond:p5-s @atom:p5 @atom:s - @bond:p5-s4 @atom:p5 @atom:s4 - @bond:p5-s6 @atom:p5 @atom:s6 - @bond:p5-sh @atom:p5 @atom:sh - @bond:p5-ss @atom:p5 @atom:ss - @bond:pe-pe @atom:pe @atom:pe - @bond:pe-pf @atom:pe @atom:pf - @bond:pe-px @atom:pe @atom:px - @bond:pe-py @atom:pe @atom:py - @bond:pe-s @atom:pe @atom:s - @bond:pe-sx @atom:pe @atom:sx - @bond:pe-sy @atom:pe @atom:sy - @bond:pf-pf @atom:pf @atom:pf - @bond:pf-px @atom:pf @atom:px - @bond:pf-py @atom:pf @atom:py - @bond:pf-s @atom:pf @atom:s - @bond:pf-sx @atom:pf @atom:sx - @bond:pf-sy @atom:pf @atom:sy - @bond:px-py @atom:px @atom:py - @bond:px-sx @atom:px @atom:sx - @bond:px-sy @atom:px @atom:sy - @bond:py-py @atom:py @atom:py - @bond:py-sx @atom:py @atom:sx - @bond:py-sy @atom:py @atom:sy - @bond:s4-s4 @atom:s4 @atom:s4 - @bond:s4-s6 @atom:s4 @atom:s6 - @bond:s4-sh @atom:s4 @atom:sh - @bond:s4-ss @atom:s4 @atom:ss - @bond:s6-s6 @atom:s6 @atom:s6 - @bond:s6-sh @atom:s6 @atom:sh - @bond:s6-ss @atom:s6 @atom:ss - @bond:sh-sh @atom:sh @atom:sh - @bond:sh-ss @atom:sh @atom:ss - @bond:s-s @atom:s @atom:s - @bond:s-s2 @atom:s @atom:s2 - @bond:s-s4 @atom:s @atom:s4 - @bond:s-s6 @atom:s @atom:s6 - @bond:s-sh @atom:s @atom:sh - @bond:s-ss @atom:s @atom:ss - @bond:ss-ss @atom:ss @atom:ss - @bond:sx-sx @atom:sx @atom:sx - @bond:sx-sy @atom:sx @atom:sy - @bond:sy-sy @atom:sy @atom:sy - } # (end of Bonds By Type) - - write_once("In Settings") { - angle_coeff @angle:hw-ow-hw harmonic 42.730 104.520 # AMBER 1 TIP3P_water - angle_coeff @angle:hw-hw-ow harmonic 0.000 127.740 # AMBER 1 (found_in_crystallographic_water_with_3_bonds) - angle_coeff @angle:br-c1-br harmonic 57.760 180.000 # Guess 0 - angle_coeff @angle:br-c1-c1 harmonic 54.930 180.000 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-c1 harmonic 64.410 180.000 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-c2 harmonic 60.840 180.000 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-c3 harmonic 56.280 178.460 # SOURCE4 188 0.6631 - angle_coeff @angle:c1-c1-ca harmonic 56.920 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-cl harmonic 55.270 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-f harmonic 61.020 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-ha harmonic 44.840 178.380 # SOURCE3 41 2.0683 - angle_coeff @angle:c1-c1-hc harmonic 44.730 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-i harmonic 49.800 180.000 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-n1 harmonic 67.170 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n2 harmonic 65.170 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n3 harmonic 59.770 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-n4 harmonic 59.090 179.560 # SOURCE3 3 0.3096 - angle_coeff @angle:c1-c1-n harmonic 62.130 177.180 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-na harmonic 61.230 176.750 # SOURCE3 8 2.9328 - angle_coeff @angle:c1-c1-nh harmonic 61.440 179.270 # SOURCE3 3 0.2357 - angle_coeff @angle:c1-c1-no harmonic 59.380 180.000 # SOURCE3 3 0.0000 - angle_coeff @angle:c1-c1-o harmonic 66.790 180.000 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-oh harmonic 62.700 176.650 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-os harmonic 62.770 176.420 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-p2 harmonic 51.510 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-p3 harmonic 52.470 169.630 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-p4 harmonic 50.940 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-p5 harmonic 52.560 176.170 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s4 harmonic 68.490 167.470 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s6 harmonic 68.020 174.380 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s harmonic 70.430 179.970 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-sh harmonic 68.520 180.000 # SOURCE3 1 - angle_coeff @angle:c1-c1-ss harmonic 69.890 173.220 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c1-c2 harmonic 58.200 180.000 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c1-ce harmonic 58.180 179.010 # SOURCE4 6 0.4656 - angle_coeff @angle:c2-c1-n1 harmonic 63.140 180.000 # HF/6-31G* 1 - angle_coeff @angle:c2-c1-o harmonic 63.070 179.500 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-c1-s2 harmonic 71.800 172.980 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c1-c3 harmonic 51.750 180.000 # Guess 0 - angle_coeff @angle:c3-c1-cg harmonic 55.790 178.520 # SOURCE4 39 0.5063 - angle_coeff @angle:c3-c1-n1 harmonic 58.100 178.500 # SOURCE4 77 0.5443 - angle_coeff @angle:ca-c1-ca harmonic 52.830 180.000 # Guess 0 - angle_coeff @angle:c-c1-c1 harmonic 56.330 180.000 # SOURCE3 1 - angle_coeff @angle:cg-c1-ha harmonic 43.980 177.410 # SOURCE3 22 2.4947 - angle_coeff @angle:ch-c1-ha harmonic 43.980 177.410 # SOURCE3 22 same_as_cg-c1-ha - angle_coeff @angle:cl-c1-cl harmonic 53.920 180.000 # Guess 0 - angle_coeff @angle:f-c1-f harmonic 58.190 180.000 # Guess 0 - angle_coeff @angle:i-c1-i harmonic 53.410 180.000 # Guess 0 - angle_coeff @angle:n1-c1-n1 harmonic 93.200 102.010 # SOURCE3 1 - angle_coeff @angle:n1-c1-n3 harmonic 63.710 169.700 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-c1-nh harmonic 64.020 177.430 # SOURCE4 7 0.7877 - angle_coeff @angle:n1-c1-os harmonic 64.720 178.590 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c1-p3 harmonic 53.480 171.200 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-c1-ss harmonic 70.640 178.680 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c1-n2 harmonic 65.990 180.000 # Guess 0 - angle_coeff @angle:n2-c1-o harmonic 69.150 171.790 # SOURCE3 2 0.3594 - angle_coeff @angle:n2-c1-s harmonic 72.750 176.010 # SOURCE4 9 0.1123 - angle_coeff @angle:n3-c1-n3 harmonic 57.360 180.000 # Guess 0 - angle_coeff @angle:n4-c1-n4 harmonic 56.350 180.000 # Guess 0 - angle_coeff @angle:na-c1-na harmonic 58.620 180.000 # Guess 0 - angle_coeff @angle:ne-c1-o harmonic 69.390 172.330 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-c1-s harmonic 72.880 175.810 # SOURCE4 8 0.2356 - angle_coeff @angle:nf-c1-o harmonic 69.390 172.330 # SOURCE3 1 same_as_ne-c1-o - angle_coeff @angle:nh-c1-nh harmonic 59.550 180.000 # Guess 0 - angle_coeff @angle:n-c1-n harmonic 60.030 180.000 # Guess 0 - angle_coeff @angle:no-c1-no harmonic 56.830 180.000 # Guess 0 - angle_coeff @angle:oh-c1-oh harmonic 60.910 180.000 # Guess 0 - angle_coeff @angle:o-c1-o harmonic 69.270 180.000 # Guess 0 - angle_coeff @angle:os-c1-os harmonic 60.960 180.000 # Guess 0 - angle_coeff @angle:p2-c1-p2 harmonic 50.310 180.000 # Guess 0 - angle_coeff @angle:p3-c1-p3 harmonic 49.750 180.000 # Guess 0 - angle_coeff @angle:p4-c1-p4 harmonic 49.750 180.000 # Guess 0 - angle_coeff @angle:p5-c1-p5 harmonic 50.800 180.000 # Guess 0 - angle_coeff @angle:s2-c1-s2 harmonic 89.430 180.000 # Guess 0 - angle_coeff @angle:s4-c1-s4 harmonic 81.700 180.000 # Guess 0 - angle_coeff @angle:s6-c1-s6 harmonic 82.840 180.000 # Guess 0 - angle_coeff @angle:sh-c1-sh harmonic 84.910 180.000 # Guess 0 - angle_coeff @angle:s-c1-s harmonic 87.510 180.000 # Guess 0 - angle_coeff @angle:ss-c1-ss harmonic 84.960 180.000 # Guess 0 - angle_coeff @angle:br-c2-br harmonic 68.560 115.060 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c2-c2 harmonic 63.970 118.960 # SOURCE4 6 0.4902 - angle_coeff @angle:br-c2-c3 harmonic 63.710 115.330 # SOURCE4 6 0.5872 - angle_coeff @angle:br-c2-ce harmonic 63.210 121.590 # SOURCE4 7 0.7078 - angle_coeff @angle:br-c2-h4 harmonic 43.040 113.940 # SOURCE4 6 0.4017 - angle_coeff @angle:br-c2-ha harmonic 43.180 113.280 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c2-c1 harmonic 72.260 116.770 # SOURCE3 1 - angle_coeff @angle:c1-c2-c2 harmonic 70.340 121.620 # SOURCE3 1 - angle_coeff @angle:c1-c2-c3 harmonic 64.220 124.920 # SOURCE4 17 0.7576 - angle_coeff @angle:c1-c2-f harmonic 67.990 124.900 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-c2-ha harmonic 50.430 121.370 # SOURCE3 8 0.0055 - angle_coeff @angle:c2-c2-c2 harmonic 69.840 121.810 # SOURCE3 10 0.3843 - angle_coeff @angle:c2-c2-c3 harmonic 64.330 123.420 # SOURCE3 41 2.6057 - angle_coeff @angle:c2-c2-ca harmonic 66.880 117.000 # SOURCE3 1 - angle_coeff @angle:c2-c2-cc harmonic 70.220 117.210 # SOURCE3 2 0.3418 - angle_coeff @angle:c2-c2-cd harmonic 70.220 117.210 # SOURCE3 2 same_as_c2-c2-cc - angle_coeff @angle:c2-c2-cl harmonic 62.820 122.850 # SOURCE4 23 0.6711 - angle_coeff @angle:c2-c2-cx harmonic 64.500 125.400 # SOURCE4 12 1.8494 - angle_coeff @angle:c2-c2-cy harmonic 70.420 103.300 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-c2-f harmonic 68.110 122.920 # SOURCE4 12 0.5301 - angle_coeff @angle:c2-c2-h4 harmonic 49.750 122.540 # SOURCE4 69 1.1900 - angle_coeff @angle:c2-c2-ha harmonic 50.040 120.940 # SOURCE3 254 1.3150 - angle_coeff @angle:c2-c2-hc harmonic 50.300 119.700 # SOURCE3 1 - angle_coeff @angle:c2-c2-hx harmonic 48.980 126.450 # SOURCE3 3 0.0219 - angle_coeff @angle:c2-c2-i harmonic 56.280 121.030 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c2-n1 harmonic 71.690 122.980 # HF/6-31G* 1 - angle_coeff @angle:c2-c2-n2 harmonic 71.290 126.010 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c2-n3 harmonic 70.330 124.550 # SOURCE3 1 - angle_coeff @angle:c2-c2-n4 harmonic 67.180 121.520 # SOURCE3 5 1.2656 - angle_coeff @angle:c2-c2-n harmonic 68.860 123.200 # SOURCE4 15 1.8657 - angle_coeff @angle:c2-c2-na harmonic 69.830 121.380 # SOURCE3 26 6.9463 - angle_coeff @angle:c2-c2-nh harmonic 69.800 124.990 # SOURCE3 7 0.9929 - angle_coeff @angle:c2-c2-no harmonic 67.520 124.090 # SOURCE4 6 1.2772 - angle_coeff @angle:c2-c2-o harmonic 71.920 130.890 # SOURCE3 2 0.0201 - angle_coeff @angle:c2-c2-oh harmonic 71.640 122.070 # SOURCE4 6 1.0883 - angle_coeff @angle:c2-c2-os harmonic 71.040 121.890 # SOURCE4 33 1.3457 - angle_coeff @angle:c2-c2-p2 harmonic 66.940 115.100 # SOURCE3 1 - angle_coeff @angle:c2-c2-p3 harmonic 59.410 124.830 # SOURCE3 5 2.1222 - angle_coeff @angle:c2-c2-p4 harmonic 61.010 119.760 # SOURCE3 1 - angle_coeff @angle:c2-c2-p5 harmonic 58.230 125.970 # SOURCE3 1 - angle_coeff @angle:c2-c2-s4 harmonic 79.550 119.840 # SOURCE3 1 - angle_coeff @angle:c2-c2-s6 harmonic 79.490 120.010 # SOURCE3 1 - angle_coeff @angle:c2-c2-s harmonic 77.520 129.370 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c2-sh harmonic 77.030 125.700 # SOURCE3 3 1.3390 - angle_coeff @angle:c2-c2-ss harmonic 79.470 122.860 # SOURCE4 13 1.7467 - angle_coeff @angle:c3-c2-c3 harmonic 62.700 116.520 # SOURCE3 15 3.1001 - angle_coeff @angle:c3-c2-cc harmonic 63.220 125.380 # SOURCE4 26 1.8978 - angle_coeff @angle:c3-c2-cd harmonic 63.160 125.640 # SOURCE3 1 same_as_c3-c2-cc - angle_coeff @angle:c3-c2-ce harmonic 64.190 123.020 # SOURCE4 1189 1.9006 - angle_coeff @angle:c3-c2-cf harmonic 63.960 123.870 # SOURCE4 99 1.2875 - angle_coeff @angle:c3-c2-h4 harmonic 45.300 119.250 # SOURCE4 22 2.1707 - angle_coeff @angle:c3-c2-ha harmonic 45.660 117.300 # SOURCE3 33 1.7453 - angle_coeff @angle:c3-c2-hc harmonic 45.150 120.000 # SOURCE3 1 - angle_coeff @angle:c3-c2-n2 harmonic 66.470 123.520 # SOURCE4 141 2.2935 - angle_coeff @angle:c3-c2-n harmonic 66.790 114.800 # SOURCE4 12 1.8112 - angle_coeff @angle:c3-c2-na harmonic 64.950 122.540 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c2-ne harmonic 66.960 122.150 # SOURCE3 4 0.2197 - angle_coeff @angle:c3-c2-nf harmonic 66.960 122.150 # SOURCE3 4 same_as_c3-c2-ne - angle_coeff @angle:c3-c2-nh harmonic 66.690 118.590 # SOURCE3 6 2.2622 - angle_coeff @angle:c3-c2-o harmonic 67.880 123.180 # SOURCE4 5 0.9226 - angle_coeff @angle:c3-c2-oh harmonic 68.500 115.040 # SOURCE4 36 2.0110 - angle_coeff @angle:c3-c2-os harmonic 68.770 112.690 # SOURCE4 50 2.4254 - angle_coeff @angle:c3-c2-p2 harmonic 62.400 122.740 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c2-s harmonic 79.470 115.440 # SOURCE3 2 0.0115 - angle_coeff @angle:c3-c2-ss harmonic 77.990 119.660 # SOURCE4 45 1.9732 - angle_coeff @angle:ca-c2-ca harmonic 63.510 117.880 # SOURCE3 1 - angle_coeff @angle:ca-c2-hc harmonic 45.280 123.300 # SOURCE3 1 - angle_coeff @angle:c-c2-c2 harmonic 67.930 120.700 # SOURCE3 1 - angle_coeff @angle:c-c2-c3 harmonic 63.870 119.700 # SOURCE3 1 - angle_coeff @angle:c-c2-c harmonic 66.570 118.880 # SOURCE3 1 - angle_coeff @angle:cc-c2-h4 harmonic 49.190 120.330 # SOURCE4 7 0.0865 - angle_coeff @angle:cc-c2-ha harmonic 49.070 120.760 # SOURCE3 11 1.4155 - angle_coeff @angle:cc-c2-nh harmonic 69.460 122.960 # SOURCE4 10 0.7347 - angle_coeff @angle:cc-c2-o harmonic 72.800 123.590 # SOURCE4 6 0.0560 - angle_coeff @angle:cd-c2-ha harmonic 49.070 120.760 # SOURCE3 11 1.4155 - angle_coeff @angle:ce-c2-cl harmonic 62.430 123.900 # SOURCE4 11 0.3570 - angle_coeff @angle:ce-c2-h4 harmonic 49.380 122.290 # SOURCE4 75 1.4008 - angle_coeff @angle:ce-c2-ha harmonic 49.570 121.190 # SOURCE3 122 0.5318 - angle_coeff @angle:ce-c2-na harmonic 68.820 123.710 # SOURCE4 6 2.0109 - angle_coeff @angle:ce-c2-nh harmonic 70.640 120.720 # SOURCE4 93 2.2537 - angle_coeff @angle:ce-c2-no harmonic 68.450 119.650 # SOURCE4 5 0.9817 - angle_coeff @angle:ce-c2-o harmonic 73.660 123.080 # SOURCE4 5 0.2391 - angle_coeff @angle:ce-c2-oh harmonic 70.900 123.270 # SOURCE4 42 1.8111 - angle_coeff @angle:ce-c2-os harmonic 70.470 122.520 # SOURCE4 51 2.4680 - angle_coeff @angle:cf-c2-ha harmonic 49.570 121.190 # SOURCE3 122 same_as_ce-c2-ha - angle_coeff @angle:c-c2-ha harmonic 47.670 121.330 # SOURCE3 4 0.2462 - angle_coeff @angle:c-c2-hc harmonic 48.000 119.700 # SOURCE3 1 - angle_coeff @angle:cl-c2-cl harmonic 64.100 114.270 # SOURCE4 10 0.5850 - angle_coeff @angle:cl-c2-h4 harmonic 43.820 113.770 # SOURCE4 9 0.6228 - angle_coeff @angle:cl-c2-ha harmonic 43.940 113.200 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-c2-ha harmonic 46.610 115.890 # SOURCE4 15 0.3682 - angle_coeff @angle:f-c2-f harmonic 70.670 109.600 # SOURCE2 2 0.6000 - angle_coeff @angle:f-c2-ha harmonic 51.250 110.000 # SOURCE2 1 0.0000 - angle_coeff @angle:h4-c2-n2 harmonic 52.400 120.690 # SOURCE4 13 1.3105 - angle_coeff @angle:h4-c2-n harmonic 50.480 113.570 # SOURCE4 26 1.0283 - angle_coeff @angle:h4-c2-na harmonic 51.030 113.220 # SOURCE4 9 0.6345 - angle_coeff @angle:h4-c2-ne harmonic 52.870 119.630 # SOURCE4 10 1.6786 - angle_coeff @angle:h4-c2-nh harmonic 51.550 115.640 # SOURCE4 31 1.0081 - angle_coeff @angle:h4-c2-no harmonic 49.390 113.380 # SOURCE4 6 0.1240 - angle_coeff @angle:h4-c2-os harmonic 52.230 113.700 # SOURCE3 13 2.0464 - angle_coeff @angle:h4-c2-ss harmonic 54.230 118.470 # SOURCE3 9 2.5335 - angle_coeff @angle:h5-c2-n2 harmonic 52.410 120.160 # SOURCE4 27 1.8999 - angle_coeff @angle:h5-c2-na harmonic 48.230 126.390 # SOURCE3 4 0.3299 - angle_coeff @angle:h5-c2-ne harmonic 52.760 119.620 # SOURCE4 17 1.3235 - angle_coeff @angle:h5-c2-nh harmonic 51.850 113.930 # SOURCE4 50 0.8394 - angle_coeff @angle:ha-c2-ha harmonic 38.020 117.650 # SOURCE3 349 1.3426 - angle_coeff @angle:ha-c2-n1 harmonic 51.830 120.760 # SOURCE3 8 0.6632 - angle_coeff @angle:ha-c2-n2 harmonic 52.390 120.540 # SOURCE3 92 1.4571 - angle_coeff @angle:ha-c2-n3 harmonic 52.440 113.540 # SOURCE3 1 - angle_coeff @angle:ha-c2-n harmonic 50.490 113.400 # SOURCE3 4 1.2182 - angle_coeff @angle:ha-c2-na harmonic 51.180 112.420 # SOURCE3 8 0.6507 - angle_coeff @angle:ha-c2-ne harmonic 52.480 121.180 # SOURCE3 68 0.6824 - angle_coeff @angle:ha-c2-nf harmonic 52.480 121.180 # SOURCE3 68 same_as_ha-c2-ne - angle_coeff @angle:ha-c2-nh harmonic 51.290 116.680 # SOURCE3 13 2.5734 - angle_coeff @angle:ha-c2-no harmonic 49.640 112.140 # SOURCE3 2 0.0264 - angle_coeff @angle:ha-c2-o harmonic 55.300 117.230 # SOURCE3 2 0.0201 - angle_coeff @angle:ha-c2-oh harmonic 52.340 116.180 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-os harmonic 52.430 112.690 # SOURCE3 13 2.5851 - angle_coeff @angle:ha-c2-p2 harmonic 44.050 121.480 # SOURCE3 122 0.4329 - angle_coeff @angle:ha-c2-p3 harmonic 41.120 114.310 # SOURCE3 3 0.0000 - angle_coeff @angle:ha-c2-p4 harmonic 40.790 117.860 # SOURCE3 1 - angle_coeff @angle:ha-c2-p5 harmonic 39.360 120.100 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-pe harmonic 43.490 121.460 # SOURCE3 104 0.7821 - angle_coeff @angle:ha-c2-pf harmonic 43.490 121.460 # SOURCE3 104 same_as_ha-c2-pe - angle_coeff @angle:ha-c2-s2 harmonic 58.460 118.740 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s4 harmonic 54.190 115.300 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s harmonic 54.950 115.700 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s6 harmonic 53.880 116.600 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-sh harmonic 54.480 111.740 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-c2-ss harmonic 54.640 116.720 # SOURCE3 7 2.7543 - angle_coeff @angle:hc-c2-hc harmonic 37.810 118.920 # SOURCE3 1 - angle_coeff @angle:hc-c2-n2 harmonic 52.420 120.400 # SOURCE3 1 - angle_coeff @angle:hc-c2-n harmonic 50.350 114.040 # SOURCE3 1 - angle_coeff @angle:hc-c2-na harmonic 49.730 119.100 # SOURCE3 1 - angle_coeff @angle:hc-c2-nh harmonic 52.030 113.360 # SOURCE3 1 - angle_coeff @angle:hc-c2-no harmonic 49.640 112.120 # SOURCE3 1 - angle_coeff @angle:hc-c2-oh harmonic 52.330 116.220 # SOURCE3 1 - angle_coeff @angle:hc-c2-os harmonic 51.650 116.110 # SOURCE3 1 - angle_coeff @angle:hc-c2-p3 harmonic 40.610 117.190 # SOURCE3 1 - angle_coeff @angle:hc-c2-p5 harmonic 39.440 119.580 # SOURCE3 1 - angle_coeff @angle:hc-c2-s4 harmonic 54.000 116.120 # SOURCE3 1 - angle_coeff @angle:hc-c2-s6 harmonic 54.150 115.450 # SOURCE3 1 - angle_coeff @angle:hc-c2-sh harmonic 53.550 115.630 # SOURCE3 1 - angle_coeff @angle:hc-c2-ss harmonic 54.900 115.620 # SOURCE3 1 - angle_coeff @angle:hx-c2-n4 harmonic 48.420 113.030 # SOURCE3 3 0.3873 - angle_coeff @angle:i-c2-i harmonic 60.960 117.940 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c2-n1 harmonic 73.610 124.150 # HF/6-31G* 1 - angle_coeff @angle:n2-c2-n2 harmonic 77.960 113.820 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-n4 harmonic 72.030 113.050 # SOURCE4 6 0.3318 - angle_coeff @angle:n2-c2-na harmonic 71.710 123.620 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-nh harmonic 72.620 124.270 # SOURCE3 12 2.4114 - angle_coeff @angle:n2-c2-oh harmonic 74.360 122.080 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-os harmonic 74.320 119.820 # SOURCE4 20 1.2664 - angle_coeff @angle:n2-c2-ss harmonic 79.560 129.770 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-c2-n3 harmonic 73.450 118.470 # SOURCE3 1 - angle_coeff @angle:n4-c2-n4 harmonic 67.720 113.930 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-c2-ss harmonic 81.510 116.260 # SOURCE4 7 2.4226 - angle_coeff @angle:na-c2-na harmonic 73.650 109.330 # SOURCE3 3 3.0187 - angle_coeff @angle:ne-c2-nh harmonic 73.020 123.570 # SOURCE4 126 2.4468 - angle_coeff @angle:ne-c2-os harmonic 74.860 118.760 # SOURCE4 5 0.3382 - angle_coeff @angle:ne-c2-ss harmonic 82.780 120.060 # SOURCE4 9 1.3423 - angle_coeff @angle:nf-c2-nh harmonic 73.280 122.720 # SOURCE3 2 same_as_ne-c2-nh - angle_coeff @angle:nh-c2-nh harmonic 74.460 112.720 # SOURCE4 257 1.8176 - angle_coeff @angle:nh-c2-oh harmonic 74.050 117.160 # SOURCE4 7 0.8698 - angle_coeff @angle:nh-c2-os harmonic 74.320 114.290 # SOURCE4 18 1.0900 - angle_coeff @angle:nh-c2-ss harmonic 85.090 111.550 # SOURCE4 37 1.1778 - angle_coeff @angle:n-c2-n2 harmonic 70.560 125.950 # SOURCE3 2 5.0202 - angle_coeff @angle:n-c2-n harmonic 71.550 113.230 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-na harmonic 74.570 105.420 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-ne harmonic 70.890 125.380 # SOURCE4 10 1.6819 - angle_coeff @angle:n-c2-nh harmonic 74.200 109.140 # SOURCE4 22 1.5634 - angle_coeff @angle:no-c2-no harmonic 69.430 113.900 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-ss harmonic 84.580 111.060 # SOURCE4 9 0.5522 - angle_coeff @angle:oh-c2-oh harmonic 76.030 114.330 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c2-o harmonic 80.230 121.690 # SOURCE3 1 - angle_coeff @angle:o-c2-oh harmonic 76.690 121.230 # SOURCE4 6 0.0958 - angle_coeff @angle:o-c2-s harmonic 81.200 127.680 # SOURCE3 2 0.0547 - angle_coeff @angle:os-c2-os harmonic 74.210 115.800 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-c2-p2 harmonic 62.800 129.800 # SOURCE3 1 - angle_coeff @angle:p3-c2-p3 harmonic 60.610 115.540 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c2-p5 harmonic 58.010 121.850 # SOURCE3 1 - angle_coeff @angle:s4-c2-s4 harmonic 99.130 120.320 # SOURCE3 1 - angle_coeff @angle:s4-c2-s6 harmonic 99.290 119.950 # SOURCE3 1 - angle_coeff @angle:s6-c2-s6 harmonic 99.280 119.970 # SOURCE3 1 - angle_coeff @angle:sh-c2-sh harmonic 102.460 110.480 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c2-ss harmonic 100.350 117.820 # SOURCE3 1 - angle_coeff @angle:s-c2-s harmonic 100.060 121.670 # SOURCE3 1 - angle_coeff @angle:ss-c2-ss harmonic 100.540 120.240 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c3-br harmonic 67.460 109.030 # SOURCE4 6 0.5435 - angle_coeff @angle:br-c3-c1 harmonic 62.770 111.800 # SOURCE2 3 0.2160 - angle_coeff @angle:br-c3-c3 harmonic 63.030 109.250 # SOURCE3 10 0.5685 - angle_coeff @angle:br-c3-c harmonic 62.920 110.370 # SOURCE4 13 2.4747 - angle_coeff @angle:br-c3-h1 harmonic 43.120 103.040 # SOURCE3 5 0.3092 - angle_coeff @angle:br-c3-h2 harmonic 42.340 107.100 # SOURCE4 7 0.2378 - angle_coeff @angle:br-c3-hc harmonic 42.400 106.500 # SOURCE3 1 - angle_coeff @angle:c1-c3-c1 harmonic 66.500 109.000 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-c3-c2 harmonic 65.000 111.110 # SOURCE4 12 0.7366 - angle_coeff @angle:c1-c3-c3 harmonic 64.290 111.420 # SOURCE4 197 1.2106 - angle_coeff @angle:c1-c3-ca harmonic 64.930 110.950 # SOURCE4 28 1.1203 - angle_coeff @angle:c1-c3-cc harmonic 64.290 114.290 # SOURCE4 8 0.1535 - angle_coeff @angle:c1-c3-cd harmonic 64.360 114.060 # SOURCE4 5 0.0462 - angle_coeff @angle:c1-c3-cl harmonic 62.890 110.630 # SOURCE2 3 1.2257 - angle_coeff @angle:c1-c3-h1 harmonic 48.350 109.290 # SOURCE4 133 0.5701 - angle_coeff @angle:c1-c3-hc harmonic 48.250 109.750 # SOURCE3 12 0.8436 - angle_coeff @angle:c1-c3-hx harmonic 47.760 112.050 # SOURCE4 17 0.2587 - angle_coeff @angle:c1-c3-n3 harmonic 67.030 112.590 # SOURCE4 28 0.9555 - angle_coeff @angle:c1-c3-n4 harmonic 66.530 112.040 # SOURCE4 11 0.5701 - angle_coeff @angle:c1-c3-n harmonic 67.410 112.080 # SOURCE4 18 0.9568 - angle_coeff @angle:c1-c3-nh harmonic 67.250 112.790 # SOURCE4 8 0.9453 - angle_coeff @angle:c1-c3-oh harmonic 69.490 109.140 # SOURCE4 39 0.6500 - angle_coeff @angle:c1-c3-os harmonic 69.270 108.880 # SOURCE4 31 0.9597 - angle_coeff @angle:c2-c3-c2 harmonic 63.930 112.080 # SOURCE4 153 0.7742 - angle_coeff @angle:c2-c3-c3 harmonic 63.530 111.440 # SOURCE4 2891 1.7167 - angle_coeff @angle:c2-c3-ca harmonic 63.710 112.450 # SOURCE4 141 1.6755 - angle_coeff @angle:c2-c3-cc harmonic 64.000 112.490 # SOURCE4 15 1.7250 - angle_coeff @angle:c2-c3-cd harmonic 64.460 110.890 # SOURCE4 17 2.1339 - angle_coeff @angle:c2-c3-ce harmonic 64.080 111.750 # SOURCE4 28 1.5646 - angle_coeff @angle:c2-c3-cf harmonic 63.960 112.190 # SOURCE4 10 2.4554 - angle_coeff @angle:c2-c3-cl harmonic 62.050 112.070 # SOURCE4 6 0.9936 - angle_coeff @angle:c2-c3-cx harmonic 63.650 112.620 # SOURCE4 17 1.3287 - angle_coeff @angle:c2-c3-cy harmonic 66.760 101.330 # SOURCE4 58 0.9262 - angle_coeff @angle:c2-c3-f harmonic 66.520 110.960 # SOURCE4 25 0.2829 - angle_coeff @angle:c2-c3-h1 harmonic 47.030 110.460 # SOURCE3 17 1.1525 - angle_coeff @angle:c2-c3-h2 harmonic 46.840 111.190 # SOURCE4 17 0.8311 - angle_coeff @angle:c2-c3-hc harmonic 47.030 110.490 # SOURCE3 159 0.7479 - angle_coeff @angle:c2-c3-hx harmonic 46.830 111.450 # SOURCE4 20 0.9004 - angle_coeff @angle:c2-c3-n2 harmonic 67.090 108.990 # SOURCE4 10 1.2025 - angle_coeff @angle:c2-c3-n3 harmonic 66.470 111.520 # SOURCE4 158 1.4012 - angle_coeff @angle:c2-c3-n harmonic 66.730 111.380 # SOURCE4 67 1.7559 - angle_coeff @angle:c2-c3-na harmonic 66.240 113.300 # SOURCE4 27 1.2945 - angle_coeff @angle:c2-c3-nh harmonic 67.100 110.270 # SOURCE4 56 1.8018 - angle_coeff @angle:c2-c3-oh harmonic 68.180 110.210 # SOURCE4 220 1.4197 - angle_coeff @angle:c2-c3-os harmonic 68.450 108.480 # SOURCE4 204 1.6082 - angle_coeff @angle:c2-c3-s4 harmonic 79.190 109.730 # SOURCE4 6 0.1722 - angle_coeff @angle:c2-c3-ss harmonic 80.520 104.970 # SOURCE3 2 2.2248 - angle_coeff @angle:c3-c3-c3 harmonic 63.210 110.630 # SOURCE3 507 2.7845 - angle_coeff @angle:c3-c3-ca harmonic 63.250 112.090 # SOURCE4 3859 1.5523 - angle_coeff @angle:c3-c3-cc harmonic 63.570 111.920 # SOURCE4 695 1.6368 - angle_coeff @angle:c3-c3-cd harmonic 64.690 108.100 # SOURCE3 5 same_as_c3-c3-cc - angle_coeff @angle:c3-c3-ce harmonic 63.650 111.220 # SOURCE4 395 1.7751 - angle_coeff @angle:c3-c3-cf harmonic 63.900 110.370 # SOURCE4 95 1.5467 - angle_coeff @angle:c3-c3-cl harmonic 62.200 110.330 # SOURCE3 20 1.1495 - angle_coeff @angle:c3-c3-cx harmonic 63.300 111.820 # SOURCE4 179 2.4814 - angle_coeff @angle:c3-c3-cy harmonic 63.630 109.620 # SOURCE3 5 2.0747 - angle_coeff @angle:c3-c3-f harmonic 66.220 109.410 # SOURCE3 18 1.1878 - angle_coeff @angle:c3-c3-h1 harmonic 46.360 110.070 # SOURCE3 457 1.1542 - angle_coeff @angle:c3-c3-h2 harmonic 46.020 111.590 # SOURCE3 8 1.1217 - angle_coeff @angle:c3-c3-hc harmonic 46.370 110.050 # SOURCE3 2092 0.6991 - angle_coeff @angle:c3-c3-hx harmonic 46.020 111.740 # SOURCE3 15 1.2365 - angle_coeff @angle:c3-c3-i harmonic 58.480 110.960 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c3-n1 harmonic 66.640 108.860 # SOURCE4 9 0.8093 - angle_coeff @angle:c3-c3-n2 harmonic 66.400 109.160 # SOURCE3 8 1.4079 - angle_coeff @angle:c3-c3-n3 harmonic 66.180 110.380 # SOURCE3 69 2.9054 - angle_coeff @angle:c3-c3-n4 harmonic 64.450 114.320 # SOURCE4 567 2.4412 - angle_coeff @angle:c3-c3-n harmonic 65.850 112.130 # SOURCE3 31 2.0700 - angle_coeff @angle:c3-c3-na harmonic 65.730 112.810 # SOURCE4 595 1.5050 - angle_coeff @angle:c3-c3-nh harmonic 66.390 110.450 # SOURCE4 1514 1.3881 - angle_coeff @angle:c3-c3-no harmonic 65.210 109.270 # SOURCE4 25 1.1817 - angle_coeff @angle:c3-c3-o harmonic 68.590 112.970 # SOURCE4 14 1.0277 - angle_coeff @angle:c3-c3-oh harmonic 67.720 109.430 # SOURCE3 48 1.5023 - angle_coeff @angle:c3-c3-os harmonic 67.780 108.420 # SOURCE3 122 1.6759 - angle_coeff @angle:c3-c3-p3 harmonic 60.410 113.190 # SOURCE4 15 0.2974 - angle_coeff @angle:c3-c3-p5 harmonic 61.390 112.320 # SOURCE4 106 1.1753 - angle_coeff @angle:c3-c3-s4 harmonic 78.670 110.070 # SOURCE4 38 0.8510 - angle_coeff @angle:c3-c3-s6 harmonic 79.700 110.000 # SOURCE4 152 1.4278 - angle_coeff @angle:c3-c3-sh harmonic 77.180 113.020 # SOURCE4 80 1.3442 - angle_coeff @angle:c3-c3-ss harmonic 77.330 112.690 # SOURCE3 24 2.1842 - angle_coeff @angle:c3-c3-sy harmonic 79.490 109.910 # SOURCE4 22 0.9248 - angle_coeff @angle:ca-c3-ca harmonic 63.660 112.260 # SOURCE4 385 1.7047 - angle_coeff @angle:ca-c3-cc harmonic 63.760 112.940 # SOURCE4 61 1.2579 - angle_coeff @angle:ca-c3-cd harmonic 65.180 108.080 # SOURCE3 8 same_as_ca-c3-cc - angle_coeff @angle:ca-c3-ce harmonic 63.810 112.330 # SOURCE4 51 1.1929 - angle_coeff @angle:ca-c3-cl harmonic 62.200 111.310 # SOURCE4 16 0.8077 - angle_coeff @angle:ca-c3-cx harmonic 63.690 112.100 # SOURCE4 5 2.1117 - angle_coeff @angle:ca-c3-f harmonic 66.140 111.760 # SOURCE4 449 0.3492 - angle_coeff @angle:ca-c3-h1 harmonic 46.780 110.950 # SOURCE3 12 1.1170 - angle_coeff @angle:ca-c3-h2 harmonic 47.030 109.660 # SOURCE4 29 1.2184 - angle_coeff @angle:ca-c3-hc harmonic 46.960 110.150 # SOURCE3 47 1.2602 - angle_coeff @angle:ca-c3-hx harmonic 46.690 111.440 # SOURCE4 33 0.4691 - angle_coeff @angle:ca-c3-n2 harmonic 65.920 112.490 # SOURCE4 22 1.1043 - angle_coeff @angle:ca-c3-n3 harmonic 66.180 112.130 # SOURCE4 387 1.2309 - angle_coeff @angle:ca-c3-n4 harmonic 64.870 114.540 # SOURCE4 22 2.3986 - angle_coeff @angle:ca-c3-n harmonic 66.290 112.430 # SOURCE4 201 1.5133 - angle_coeff @angle:ca-c3-na harmonic 66.270 112.810 # SOURCE4 104 1.5807 - angle_coeff @angle:ca-c3-nc harmonic 68.200 106.510 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c3-nd harmonic 68.200 106.510 # SOURCE3 1 same_as_ca-c3-nc - angle_coeff @angle:ca-c3-nh harmonic 66.640 111.410 # SOURCE4 147 1.0074 - angle_coeff @angle:ca-c3-oh harmonic 67.940 110.550 # SOURCE4 348 1.2310 - angle_coeff @angle:ca-c3-os harmonic 68.190 108.890 # SOURCE4 411 1.0102 - angle_coeff @angle:ca-c3-p5 harmonic 61.350 113.410 # SOURCE4 19 1.4444 - angle_coeff @angle:ca-c3-s6 harmonic 79.570 111.360 # SOURCE4 15 1.4775 - angle_coeff @angle:ca-c3-ss harmonic 78.350 110.660 # SOURCE4 78 1.4797 - angle_coeff @angle:ca-c3-sx harmonic 78.680 110.800 # SOURCE4 16 0.5396 - angle_coeff @angle:c-c3-c1 harmonic 64.560 112.640 # SOURCE4 11 1.0678 - angle_coeff @angle:c-c3-c2 harmonic 64.140 111.320 # SOURCE4 92 1.8522 - angle_coeff @angle:c-c3-c3 harmonic 63.790 110.530 # SOURCE3 62 1.9636 - angle_coeff @angle:c-c3-c harmonic 64.060 111.610 # SOURCE4 151 2.1872 - angle_coeff @angle:c-c3-ca harmonic 64.130 110.990 # SOURCE4 481 1.7257 - angle_coeff @angle:c-c3-cc harmonic 63.940 112.690 # SOURCE4 61 1.4162 - angle_coeff @angle:cc-c3-cc harmonic 63.640 114.440 # SOURCE4 9 0.7894 - angle_coeff @angle:cc-c3-cd harmonic 67.300 102.350 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-c3-cx harmonic 63.850 112.550 # SOURCE4 5 1.4317 - angle_coeff @angle:c-c3-cd harmonic 63.810 113.170 # SOURCE4 43 1.3583 - angle_coeff @angle:c-c3-ce harmonic 64.020 111.980 # SOURCE4 16 2.1388 - angle_coeff @angle:cc-c3-f harmonic 66.730 111.130 # SOURCE4 60 0.4791 - angle_coeff @angle:cc-c3-h1 harmonic 47.030 111.620 # SOURCE3 20 1.0215 - angle_coeff @angle:cc-c3-hc harmonic 47.200 110.860 # SOURCE3 85 1.0276 - angle_coeff @angle:cc-c3-hx harmonic 47.170 111.020 # SOURCE4 9 0.7503 - angle_coeff @angle:c-c3-cl harmonic 62.300 111.160 # SOURCE4 41 1.2257 - angle_coeff @angle:cc-c3-n2 harmonic 66.850 110.470 # SOURCE4 11 0.5153 - angle_coeff @angle:cc-c3-n3 harmonic 66.670 111.570 # SOURCE4 66 1.2287 - angle_coeff @angle:cc-c3-n4 harmonic 64.880 115.580 # SOURCE4 6 1.1723 - angle_coeff @angle:cc-c3-n harmonic 66.740 112.050 # SOURCE4 23 1.5593 - angle_coeff @angle:cc-c3-na harmonic 66.430 113.390 # SOURCE4 8 0.8010 - angle_coeff @angle:cc-c3-nc harmonic 68.370 107.040 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-c3-nh harmonic 66.500 113.020 # SOURCE4 14 1.6083 - angle_coeff @angle:cc-c3-oh harmonic 68.010 111.510 # SOURCE4 61 1.4663 - angle_coeff @angle:cc-c3-os harmonic 68.570 108.820 # SOURCE4 84 1.2451 - angle_coeff @angle:cc-c3-p5 harmonic 60.750 116.230 # SOURCE4 6 0.7766 - angle_coeff @angle:cc-c3-sh harmonic 77.340 114.020 # SOURCE3 1 same_as_cd-c3-sh - angle_coeff @angle:cc-c3-ss harmonic 78.390 111.090 # SOURCE4 35 0.8623 - angle_coeff @angle:c-c3-cx harmonic 64.080 111.090 # SOURCE4 9 1.2357 - angle_coeff @angle:cd-c3-cd harmonic 65.520 107.990 # SOURCE3 10 5.1937 - angle_coeff @angle:cd-c3-f harmonic 66.530 111.800 # SOURCE4 9 0.4528 - angle_coeff @angle:cd-c3-h1 harmonic 47.030 111.620 # SOURCE3 20 1.0215 - angle_coeff @angle:cd-c3-hc harmonic 47.200 110.860 # SOURCE3 85 1.0276 - angle_coeff @angle:cd-c3-n3 harmonic 66.960 110.590 # SOURCE4 45 1.4707 - angle_coeff @angle:cd-c3-n harmonic 67.110 110.830 # SOURCE4 9 1.3462 - angle_coeff @angle:cd-c3-nd harmonic 68.370 107.040 # SOURCE3 2 same_as_cc-c3-nc - angle_coeff @angle:cd-c3-nh harmonic 67.060 111.110 # SOURCE4 7 2.0959 - angle_coeff @angle:cd-c3-oh harmonic 68.280 110.640 # SOURCE4 55 1.5008 - angle_coeff @angle:cd-c3-os harmonic 67.810 111.280 # SOURCE3 7 same_as_cc-c3-os - angle_coeff @angle:cd-c3-sh harmonic 77.340 114.020 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-c3-ss harmonic 78.450 110.910 # SOURCE4 8 0.8705 - angle_coeff @angle:ce-c3-ce harmonic 64.240 111.440 # SOURCE4 18 0.3695 - angle_coeff @angle:ce-c3-cy harmonic 66.340 102.820 # SOURCE4 6 0.1191 - angle_coeff @angle:ce-c3-h1 harmonic 47.280 109.650 # SOURCE4 98 0.9337 - angle_coeff @angle:ce-c3-hc harmonic 47.000 110.980 # SOURCE3 27 0.1559 - angle_coeff @angle:ce-c3-n3 harmonic 66.430 111.900 # SOURCE4 20 0.5035 - angle_coeff @angle:ce-c3-n harmonic 67.090 110.410 # SOURCE4 6 1.1405 - angle_coeff @angle:ce-c3-oh harmonic 68.000 111.050 # SOURCE4 17 1.5159 - angle_coeff @angle:ce-c3-os harmonic 68.640 108.100 # SOURCE4 16 1.9583 - angle_coeff @angle:ce-c3-ss harmonic 78.300 111.100 # SOURCE4 7 2.0156 - angle_coeff @angle:c-c3-f harmonic 66.820 109.980 # SOURCE4 38 0.9895 - angle_coeff @angle:cf-c3-cy harmonic 66.330 102.850 # SOURCE4 49 0.2818 - angle_coeff @angle:cf-c3-h1 harmonic 47.350 109.340 # SOURCE4 21 0.7788 - angle_coeff @angle:cf-c3-hc harmonic 47.000 110.980 # SOURCE3 27 same_as_ce-c3-hc - angle_coeff @angle:cf-c3-n3 harmonic 66.510 111.640 # SOURCE4 8 1.1575 - angle_coeff @angle:c-c3-h1 harmonic 47.630 107.660 # SOURCE3 66 1.4015 - angle_coeff @angle:c-c3-h2 harmonic 47.160 109.690 # SOURCE4 38 1.0614 - angle_coeff @angle:c-c3-hc harmonic 47.200 109.680 # SOURCE3 614 0.6426 - angle_coeff @angle:c-c3-hx harmonic 47.230 109.540 # SOURCE4 47 0.6627 - angle_coeff @angle:cl-c3-cl harmonic 62.700 111.030 # SOURCE2 6 1.1324 - angle_coeff @angle:cl-c3-f harmonic 63.600 109.020 # SOURCE4 15 0.3609 - angle_coeff @angle:cl-c3-h1 harmonic 43.710 105.930 # SOURCE3 19 1.1883 - angle_coeff @angle:cl-c3-h2 harmonic 43.490 107.140 # SOURCE4 50 0.5973 - angle_coeff @angle:cl-c3-hc harmonic 43.360 107.650 # SOURCE2 2 2.2500 - angle_coeff @angle:cl-c3-os harmonic 64.920 111.400 # SOURCE4 8 0.8275 - angle_coeff @angle:cl-c3-ss harmonic 78.390 112.940 # SOURCE4 10 1.4625 - angle_coeff @angle:c-c3-n2 harmonic 66.920 109.550 # SOURCE4 55 1.4579 - angle_coeff @angle:c-c3-n3 harmonic 66.590 111.140 # SOURCE4 629 1.6673 - angle_coeff @angle:c-c3-n4 harmonic 65.070 114.210 # SOURCE4 27 1.5388 - angle_coeff @angle:c-c3-n harmonic 66.670 111.560 # SOURCE3 28 1.7981 - angle_coeff @angle:c-c3-na harmonic 66.810 111.370 # SOURCE4 31 1.6229 - angle_coeff @angle:c-c3-nh harmonic 67.360 109.430 # SOURCE4 42 1.7022 - angle_coeff @angle:c-c3-oh harmonic 68.650 108.700 # SOURCE4 299 1.3415 - angle_coeff @angle:c-c3-os harmonic 68.030 109.820 # SOURCE3 10 2.0612 - angle_coeff @angle:c-c3-p5 harmonic 62.230 110.410 # SOURCE4 15 2.2683 - angle_coeff @angle:c-c3-s6 harmonic 80.060 110.220 # SOURCE4 5 2.0076 - angle_coeff @angle:c-c3-sh harmonic 79.050 108.820 # SOURCE4 12 0.8354 - angle_coeff @angle:c-c3-ss harmonic 78.090 111.580 # SOURCE3 5 1.9506 - angle_coeff @angle:cx-c3-cx harmonic 63.530 112.580 # SOURCE4 7 1.2211 - angle_coeff @angle:cx-c3-h1 harmonic 47.040 109.640 # SOURCE4 175 0.8822 - angle_coeff @angle:cx-c3-hc harmonic 46.920 110.200 # SOURCE4 356 0.8798 - angle_coeff @angle:cx-c3-hx harmonic 46.380 112.810 # SOURCE4 12 0.0977 - angle_coeff @angle:cx-c3-n3 harmonic 65.830 113.220 # SOURCE4 33 1.3978 - angle_coeff @angle:cx-c3-n4 harmonic 68.880 101.510 # SOURCE4 12 0.0760 - angle_coeff @angle:cx-c3-n harmonic 66.220 112.590 # SOURCE4 22 0.8034 - angle_coeff @angle:cx-c3-oh harmonic 68.100 109.970 # SOURCE4 25 1.3176 - angle_coeff @angle:cx-c3-os harmonic 68.400 108.160 # SOURCE4 26 1.0162 - angle_coeff @angle:cy-c3-h1 harmonic 47.000 107.880 # SOURCE4 162 0.9624 - angle_coeff @angle:cy-c3-hc harmonic 46.510 110.170 # SOURCE3 16 0.5693 - angle_coeff @angle:cy-c3-n3 harmonic 65.630 112.720 # SOURCE4 7 1.0639 - angle_coeff @angle:cy-c3-oh harmonic 67.220 111.560 # SOURCE4 138 0.5051 - angle_coeff @angle:cy-c3-os harmonic 68.450 106.790 # SOURCE4 5 1.0955 - angle_coeff @angle:f-c3-f harmonic 71.260 107.160 # SOURCE2 10 1.1324 - angle_coeff @angle:f-c3-h1 harmonic 51.570 107.850 # SOURCE3 14 0.9537 - angle_coeff @angle:f-c3-h2 harmonic 51.360 108.410 # SOURCE3 6 0.5081 - angle_coeff @angle:f-c3-h3 harmonic 51.050 110.010 # SOURCE4 19 0.6811 - angle_coeff @angle:f-c3-hc harmonic 51.330 108.920 # SOURCE2 5 3.0534 - angle_coeff @angle:f-c3-n2 harmonic 69.230 110.400 # SOURCE2 3 2.6470 - angle_coeff @angle:f-c3-os harmonic 70.660 110.610 # SOURCE4 45 1.1755 - angle_coeff @angle:f-c3-p5 harmonic 63.700 107.250 # SOURCE4 11 1.1735 - angle_coeff @angle:f-c3-s6 harmonic 81.220 109.670 # SOURCE4 24 0.4116 - angle_coeff @angle:f-c3-ss harmonic 78.640 111.890 # SOURCE4 11 0.9479 - angle_coeff @angle:h1-c3-h1 harmonic 39.180 109.550 # SOURCE3 1888 1.1205 - angle_coeff @angle:h1-c3-n1 harmonic 49.990 107.310 # HF/6-31G* 1 - angle_coeff @angle:h1-c3-n2 harmonic 49.260 109.610 # SOURCE3 63 1.0452 - angle_coeff @angle:h1-c3-n3 harmonic 49.390 109.920 # SOURCE3 313 1.1810 - angle_coeff @angle:h1-c3-n harmonic 49.820 109.320 # SOURCE3 91 1.0325 - angle_coeff @angle:h1-c3-na harmonic 49.900 109.450 # SOURCE3 53 0.9555 - angle_coeff @angle:h1-c3-nc harmonic 50.110 108.570 # SOURCE3 6 0.0764 - angle_coeff @angle:h1-c3-nd harmonic 50.110 108.570 # SOURCE3 6 same_as_h1-c3-nc - angle_coeff @angle:h1-c3-nh harmonic 49.730 109.960 # SOURCE3 70 0.7000 - angle_coeff @angle:h1-c3-no harmonic 48.660 105.150 # SOURCE4 16 0.4950 - angle_coeff @angle:h1-c3-o harmonic 52.530 117.190 # SOURCE3 6 0.0003 - angle_coeff @angle:h1-c3-oh harmonic 50.970 109.880 # SOURCE3 63 1.3172 - angle_coeff @angle:h1-c3-os harmonic 50.840 108.820 # SOURCE3 541 0.8042 - angle_coeff @angle:h1-c3-p5 harmonic 42.870 107.990 # SOURCE4 72 1.1862 - angle_coeff @angle:h1-c3-s4 harmonic 54.280 108.660 # SOURCE3 201 0.3834 - angle_coeff @angle:h1-c3-s harmonic 52.120 112.600 # SOURCE3 6 0.0026 - angle_coeff @angle:h1-c3-s6 harmonic 55.510 108.110 # SOURCE3 160 0.5518 - angle_coeff @angle:h1-c3-sh harmonic 53.660 109.210 # SOURCE3 22 1.2028 - angle_coeff @angle:h1-c3-ss harmonic 53.660 109.340 # SOURCE3 356 0.6573 - angle_coeff @angle:h1-c3-sx harmonic 54.210 108.690 # SOURCE3 90 0.2749 - angle_coeff @angle:h1-c3-sy harmonic 55.250 108.090 # SOURCE3 93 0.2556 - angle_coeff @angle:h2-c3-h2 harmonic 39.000 109.190 # SOURCE3 29 3.1352 - angle_coeff @angle:h2-c3-i harmonic 38.690 104.990 # SOURCE3 2 0.0000 - angle_coeff @angle:h2-c3-n2 harmonic 49.080 110.220 # SOURCE3 6 0.2133 - angle_coeff @angle:h2-c3-n3 harmonic 49.370 109.800 # SOURCE4 189 1.2893 - angle_coeff @angle:h2-c3-n harmonic 50.220 107.380 # SOURCE4 258 1.3140 - angle_coeff @angle:h2-c3-na harmonic 50.270 107.660 # SOURCE3 6 1.4096 - angle_coeff @angle:h2-c3-nc harmonic 49.850 109.470 # SOURCE3 10 0.3133 - angle_coeff @angle:h2-c3-nd harmonic 49.850 109.470 # SOURCE3 10 same_as_h2-c3-nc - angle_coeff @angle:h2-c3-nh harmonic 49.600 110.330 # SOURCE4 102 1.0596 - angle_coeff @angle:h2-c3-no harmonic 47.830 108.690 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-o harmonic 54.380 108.970 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-oh harmonic 51.290 108.300 # SOURCE3 6 0.5715 - angle_coeff @angle:h2-c3-os harmonic 50.840 108.580 # SOURCE3 44 1.2773 - angle_coeff @angle:h2-c3-s4 harmonic 54.330 108.580 # SOURCE3 8 0.2408 - angle_coeff @angle:h2-c3-s harmonic 53.560 106.750 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-s6 harmonic 55.940 106.540 # SOURCE4 27 0.9934 - angle_coeff @angle:h2-c3-sh harmonic 54.020 107.870 # SOURCE3 6 0.4376 - angle_coeff @angle:h2-c3-ss harmonic 53.590 109.750 # SOURCE3 10 0.3442 - angle_coeff @angle:h3-c3-n3 harmonic 49.730 108.390 # SOURCE4 12 1.7932 - angle_coeff @angle:h3-c3-nc harmonic 49.910 109.370 # SOURCE3 1 0.0000 - angle_coeff @angle:h3-c3-nd harmonic 49.910 109.370 # SOURCE3 1 same_as_h3-c3-nc - angle_coeff @angle:h3-c3-nh harmonic 49.530 110.780 # SOURCE4 5 1.5993 - angle_coeff @angle:h3-c3-os harmonic 50.090 112.030 # SOURCE4 17 1.0957 - angle_coeff @angle:h3-c3-ss harmonic 53.680 109.270 # SOURCE4 8 0.8367 - angle_coeff @angle:hc-c3-hc harmonic 39.430 108.350 # SOURCE3 2380 0.9006 - angle_coeff @angle:hc-c3-i harmonic 38.620 104.990 # SOURCE3 1 - angle_coeff @angle:hc-c3-n2 harmonic 49.290 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-n3 harmonic 49.420 109.800 # SOURCE2 5 2.0070 - angle_coeff @angle:hc-c3-n4 harmonic 49.010 107.900 # SOURCE3 1 - angle_coeff @angle:hc-c3-n harmonic 49.780 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-na harmonic 49.900 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-nh harmonic 49.380 111.540 # SOURCE3 1 - angle_coeff @angle:hc-c3-no harmonic 48.190 107.200 # SOURCE2 1 0.0000 - angle_coeff @angle:hc-c3-oh harmonic 51.070 109.500 # SOURCE3 1 - angle_coeff @angle:hc-c3-os harmonic 50.870 108.700 # SOURCE2 13 2.3739 - angle_coeff @angle:hc-c3-p2 harmonic 41.380 110.180 # SOURCE3 25 0.4057 - angle_coeff @angle:hc-c3-p3 harmonic 41.660 110.140 # SOURCE3 325 0.5126 - angle_coeff @angle:hc-c3-p4 harmonic 42.040 109.590 # SOURCE3 87 0.3196 - angle_coeff @angle:hc-c3-p5 harmonic 42.540 109.640 # SOURCE3 69 0.8112 - angle_coeff @angle:hc-c3-px harmonic 42.240 109.740 # SOURCE3 84 0.3474 - angle_coeff @angle:hc-c3-py harmonic 42.560 109.540 # SOURCE3 39 0.1999 - angle_coeff @angle:hc-c3-s4 harmonic 54.570 107.500 # SOURCE2 1 0.0000 - angle_coeff @angle:hc-c3-s6 harmonic 55.480 108.200 # SOURCE3 1 - angle_coeff @angle:hc-c3-sh harmonic 53.990 107.870 # SOURCE2 3 2.0981 - angle_coeff @angle:hc-c3-ss harmonic 53.800 108.760 # SOURCE2 3 1.6891 - angle_coeff @angle:hx-c3-hx harmonic 39.040 110.740 # SOURCE3 137 0.5531 - angle_coeff @angle:hx-c3-n4 harmonic 49.020 107.910 # SOURCE3 148 0.5899 - angle_coeff @angle:i-c3-i harmonic 61.980 113.120 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c3-n1 harmonic 71.090 105.070 # HF/6-31G* 1 - angle_coeff @angle:n2-c3-n2 harmonic 69.890 107.700 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c3-nh harmonic 69.260 111.060 # SOURCE4 5 0.7868 - angle_coeff @angle:n2-c3-oh harmonic 70.150 111.820 # SOURCE4 10 0.3451 - angle_coeff @angle:n2-c3-os harmonic 70.040 111.230 # SOURCE4 6 1.0463 - angle_coeff @angle:n3-c3-n3 harmonic 69.610 109.590 # SOURCE4 27 1.8125 - angle_coeff @angle:n3-c3-nc harmonic 68.790 113.290 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-c3-nd harmonic 68.790 113.290 # SOURCE3 1 same_as_n3-c3-nc - angle_coeff @angle:n3-c3-nh harmonic 69.740 110.080 # SOURCE4 21 1.0686 - angle_coeff @angle:n3-c3-oh harmonic 70.710 110.630 # SOURCE4 20 1.0177 - angle_coeff @angle:n3-c3-os harmonic 71.150 108.330 # SOURCE4 17 1.9545 - angle_coeff @angle:n3-c3-p5 harmonic 64.440 109.510 # SOURCE4 10 1.5002 - angle_coeff @angle:n3-c3-ss harmonic 81.950 107.730 # SOURCE4 18 1.7621 - angle_coeff @angle:n4-c3-n4 harmonic 67.130 113.320 # SOURCE3 1 0.0000 - angle_coeff @angle:na-c3-na harmonic 69.060 113.490 # SOURCE3 1 0.0000 - angle_coeff @angle:na-c3-os harmonic 71.270 109.060 # SOURCE4 170 0.5450 - angle_coeff @angle:nc-c3-nc harmonic 69.960 110.610 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-c3-nh harmonic 69.340 112.430 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-c3-os harmonic 69.280 115.410 # SOURCE3 3 1.0288 - angle_coeff @angle:nd-c3-nd harmonic 69.960 110.610 # SOURCE3 1 same_as_nc-c3-nc - angle_coeff @angle:nd-c3-nh harmonic 69.340 112.430 # SOURCE3 1 same_as_nc-c3-nh - angle_coeff @angle:nd-c3-os harmonic 69.280 115.410 # SOURCE3 3 same_as_nc-c3-os - angle_coeff @angle:nh-c3-nh harmonic 71.410 105.870 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-c3-oh harmonic 70.470 112.360 # SOURCE4 12 0.7775 - angle_coeff @angle:nh-c3-os harmonic 71.260 108.930 # SOURCE4 17 1.3775 - angle_coeff @angle:nh-c3-p5 harmonic 63.700 112.500 # SOURCE4 5 1.7371 - angle_coeff @angle:nh-c3-ss harmonic 81.670 108.880 # SOURCE4 8 2.1521 - angle_coeff @angle:n-c3-n2 harmonic 68.820 112.340 # SOURCE4 5 1.1443 - angle_coeff @angle:n-c3-n3 harmonic 69.390 111.030 # SOURCE4 15 1.8216 - angle_coeff @angle:n-c3-n harmonic 68.780 113.810 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c3-nh harmonic 70.540 108.340 # SOURCE4 11 2.1727 - angle_coeff @angle:n-c3-oh harmonic 70.360 112.540 # SOURCE4 31 1.1295 - angle_coeff @angle:no-c3-no harmonic 68.370 104.470 # SOURCE4 5 0.9726 - angle_coeff @angle:n-c3-os harmonic 71.140 109.160 # SOURCE4 153 0.8778 - angle_coeff @angle:n-c3-p5 harmonic 64.380 110.050 # SOURCE4 5 1.2965 - angle_coeff @angle:oh-c3-oh harmonic 72.710 109.230 # SOURCE4 8 1.4978 - angle_coeff @angle:oh-c3-os harmonic 72.380 109.210 # SOURCE4 85 1.1964 - angle_coeff @angle:oh-c3-p5 harmonic 65.440 108.860 # SOURCE4 33 1.2025 - angle_coeff @angle:oh-c3-sh harmonic 80.110 115.460 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c3-o harmonic 74.430 122.300 # SOURCE3 1 0.0000 - angle_coeff @angle:os-c3-os harmonic 71.720 110.240 # SOURCE3 17 2.1340 - angle_coeff @angle:os-c3-p5 harmonic 65.470 108.360 # SOURCE4 22 2.1937 - angle_coeff @angle:os-c3-ss harmonic 82.720 107.980 # SOURCE4 20 1.7464 - angle_coeff @angle:p2-c3-p2 harmonic 61.280 110.480 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-c3-p3 harmonic 61.730 110.160 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c3-p5 harmonic 62.800 110.130 # SOURCE4 33 2.4116 - angle_coeff @angle:p5-c3-ss harmonic 78.880 111.300 # SOURCE4 5 2.0560 - angle_coeff @angle:s4-c3-s4 harmonic 99.950 112.290 # SOURCE3 2 1.2724 - angle_coeff @angle:s4-c3-s6 harmonic 100.300 113.520 # SOURCE3 1 - angle_coeff @angle:s6-c3-s6 harmonic 102.050 111.750 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c3-sh harmonic 97.420 116.260 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c3-ss harmonic 99.850 110.730 # SOURCE3 1 - angle_coeff @angle:s-c3-s harmonic 93.400 123.350 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-c3-ss harmonic 99.950 110.570 # SOURCE4 15 1.4311 - angle_coeff @angle:br-ca-br harmonic 67.310 117.600 # SOURCE3 1 - angle_coeff @angle:br-ca-ca harmonic 63.480 118.130 # SOURCE3 8 0.6041 - angle_coeff @angle:c1-ca-c1 harmonic 64.700 120.000 # SOURCE3 1 - angle_coeff @angle:c1-ca-ca harmonic 65.860 120.000 # SOURCE3 1 - angle_coeff @angle:c2-ca-c2 harmonic 62.950 120.000 # SOURCE3 1 - angle_coeff @angle:c2-ca-ca harmonic 64.690 120.600 # SOURCE3 1 - angle_coeff @angle:c3-ca-c2 harmonic 62.240 120.000 # SOURCE3 1 - angle_coeff @angle:c3-ca-c3 harmonic 62.410 116.800 # SOURCE3 1 - angle_coeff @angle:c3-ca-ca harmonic 63.840 120.630 # SOURCE3 60 0.7175 - angle_coeff @angle:c3-ca-cp harmonic 63.700 120.630 # SOURCE3 60 0.7175 - angle_coeff @angle:c3-ca-cq harmonic 63.590 120.630 # SOURCE3 60 0.7175 - angle_coeff @angle:c3-ca-na harmonic 66.590 118.780 # SOURCE4 59 1.1184 - angle_coeff @angle:c3-ca-nb harmonic 67.330 116.660 # SOURCE4 408 0.9380 - angle_coeff @angle:ca-ca-ca harmonic 67.180 119.970 # SOURCE3 1969 0.3480 - angle_coeff @angle:ca-ca-cc harmonic 65.990 120.100 # SOURCE3 103 0.3451 - angle_coeff @angle:ca-ca-cd harmonic 65.990 120.100 # SOURCE3 103 0.3451 - angle_coeff @angle:ca-ca-ce harmonic 64.880 120.660 # SOURCE3 14 0.1564 - angle_coeff @angle:ca-ca-cf harmonic 64.880 120.660 # SOURCE3 14 same_as_ca-ca-ce - angle_coeff @angle:ca-ca-cg harmonic 65.900 120.050 # SOURCE3 6 0.2397 - angle_coeff @angle:ca-ca-ch harmonic 65.900 120.050 # SOURCE3 6 same_as_ca-ca-cg - angle_coeff @angle:ca-ca-cl harmonic 62.920 119.400 # SOURCE4 2459 0.5283 - angle_coeff @angle:ca-ca-cp harmonic 67.240 119.070 # SOURCE3 14 2.3077 - angle_coeff @angle:ca-ca-cq harmonic 67.090 119.070 # SOURCE3 14 2.3077 - angle_coeff @angle:ca-ca-cx harmonic 64.480 120.830 # SOURCE4 71 1.3062 - angle_coeff @angle:ca-ca-cy harmonic 63.770 120.860 # SOURCE4 17 2.0287 - angle_coeff @angle:ca-ca-f harmonic 67.510 118.950 # SOURCE4 967 0.3369 - angle_coeff @angle:ca-ca-h4 harmonic 48.240 121.090 # SOURCE3 57 1.4696 - angle_coeff @angle:ca-ca-ha harmonic 48.460 120.010 # SOURCE3 2980 0.2511 - angle_coeff @angle:ca-ca-i harmonic 58.590 118.470 # SOURCE3 10 0.6181 - angle_coeff @angle:ca-ca-n1 harmonic 68.920 118.500 # HF/6-31G* 1 - angle_coeff @angle:ca-ca-n2 harmonic 70.950 119.570 # SOURCE3 1 - angle_coeff @angle:ca-ca-n4 harmonic 67.280 118.410 # SOURCE3 6 0.1691 - angle_coeff @angle:ca-ca-n harmonic 67.970 119.890 # SOURCE3 18 0.2095 - angle_coeff @angle:ca-ca-na harmonic 70.210 118.340 # SOURCE3 54 3.6168 - angle_coeff @angle:ca-ca-nb harmonic 69.160 122.630 # SOURCE3 83 1.1249 - angle_coeff @angle:ca-ca-nc harmonic 70.140 119.720 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-nd harmonic 70.140 119.720 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-ne harmonic 67.740 119.880 # SOURCE3 24 0.3637 - angle_coeff @angle:ca-ca-nf harmonic 67.740 119.880 # SOURCE3 24 0.3637 - angle_coeff @angle:ca-ca-nh harmonic 69.340 120.130 # SOURCE3 193 0.6341 - angle_coeff @angle:ca-ca-no harmonic 66.880 119.540 # SOURCE3 10 1.3187 - angle_coeff @angle:ca-ca-o harmonic 71.850 123.290 # SOURCE4 11 1.2526 - angle_coeff @angle:ca-ca-oh harmonic 69.850 119.940 # SOURCE3 14 0.1627 - angle_coeff @angle:ca-ca-os harmonic 69.790 119.200 # SOURCE3 52 0.5240 - angle_coeff @angle:ca-ca-p2 harmonic 61.520 114.360 # SOURCE3 1 - angle_coeff @angle:ca-ca-p3 harmonic 60.320 120.730 # SOURCE3 6 0.1273 - angle_coeff @angle:ca-ca-p4 harmonic 60.930 120.300 # SOURCE3 1 - angle_coeff @angle:ca-ca-p5 harmonic 61.240 120.280 # SOURCE4 5 0.0177 - angle_coeff @angle:ca-ca-pe harmonic 60.250 120.450 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-pf harmonic 60.250 120.450 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-px harmonic 60.340 120.530 # SOURCE3 10 0.4509 - angle_coeff @angle:ca-ca-py harmonic 61.180 119.980 # SOURCE3 6 0.0670 - angle_coeff @angle:ca-ca-s4 harmonic 78.120 119.150 # SOURCE3 1 - angle_coeff @angle:ca-ca-s6 harmonic 78.690 120.540 # SOURCE4 36 1.2154 - angle_coeff @angle:ca-ca-s harmonic 78.750 122.550 # SOURCE3 4 0.0000 - angle_coeff @angle:ca-ca-sh harmonic 77.610 121.780 # SOURCE4 17 1.2849 - angle_coeff @angle:ca-ca-ss harmonic 78.500 119.930 # SOURCE3 16 0.3901 - angle_coeff @angle:ca-ca-sx harmonic 76.800 119.180 # SOURCE3 6 0.0434 - angle_coeff @angle:ca-ca-sy harmonic 78.020 119.890 # SOURCE3 24 1.8813 - angle_coeff @angle:c-ca-c3 harmonic 62.610 118.060 # SOURCE3 1 - angle_coeff @angle:c-ca-c harmonic 62.650 120.000 # SOURCE3 1 - angle_coeff @angle:c-ca-ca harmonic 64.640 120.140 # SOURCE3 40 0.4788 - angle_coeff @angle:cc-ca-cp harmonic 64.690 124.300 # SOURCE4 10 0.6423 - angle_coeff @angle:cc-ca-nb harmonic 69.060 118.450 # SOURCE4 35 1.6594 - angle_coeff @angle:cd-ca-nb harmonic 69.340 117.500 # SOURCE4 29 1.8623 - angle_coeff @angle:ce-ca-na harmonic 67.440 119.850 # SOURCE4 9 0.7001 - angle_coeff @angle:ce-ca-nb harmonic 68.300 117.380 # SOURCE4 32 0.6890 - angle_coeff @angle:cf-ca-nb harmonic 68.080 118.140 # SOURCE4 12 1.1775 - angle_coeff @angle:cg-ca-cp harmonic 65.330 121.530 # SOURCE4 12 0.1831 - angle_coeff @angle:c-ca-ha harmonic 46.510 115.900 # SOURCE3 1 - angle_coeff @angle:cl-ca-cl harmonic 62.630 118.720 # SOURCE3 1 - angle_coeff @angle:cl-ca-cp harmonic 62.600 120.310 # SOURCE4 18 0.5607 - angle_coeff @angle:cl-ca-nb harmonic 65.810 116.150 # SOURCE4 50 0.6047 - angle_coeff @angle:c-ca-nb harmonic 67.710 117.940 # SOURCE4 91 1.0536 - angle_coeff @angle:c-ca-nc harmonic 64.400 130.800 # SOURCE3 1 - angle_coeff @angle:c-ca-nd harmonic 64.400 130.800 # SOURCE3 1 same_as_c-ca-nc - angle_coeff @angle:cp-ca-f harmonic 67.180 119.390 # SOURCE4 16 0.1724 - angle_coeff @angle:cp-ca-h4 harmonic 48.230 120.030 # SOURCE4 27 0.4431 - angle_coeff @angle:cp-ca-ha harmonic 48.030 121.080 # SOURCE3 12 1.7484 - angle_coeff @angle:cp-ca-na harmonic 73.000 108.790 # SOURCE4 165 0.5166 - angle_coeff @angle:cp-ca-nb harmonic 68.640 123.720 # SOURCE4 50 0.8176 - angle_coeff @angle:cp-ca-nh harmonic 68.740 121.520 # SOURCE4 11 0.5438 - angle_coeff @angle:cp-ca-oh harmonic 69.340 120.960 # SOURCE4 12 1.1400 - angle_coeff @angle:cp-ca-ss harmonic 80.870 112.750 # SOURCE4 8 0.6216 - angle_coeff @angle:cp-ca-sy harmonic 80.930 111.180 # SOURCE3 2 0.0000 - angle_coeff @angle:cq-ca-ha harmonic 47.860 121.080 # SOURCE3 12 1.7484 - angle_coeff @angle:cq-ca-sy harmonic 80.860 111.180 # SOURCE3 2 0.0000 - angle_coeff @angle:f-ca-f harmonic 68.050 117.500 # SOURCE3 1 - angle_coeff @angle:f-ca-nb harmonic 71.690 114.580 # SOURCE4 19 0.2987 - angle_coeff @angle:h4-ca-n harmonic 49.480 116.020 # SOURCE3 1 - angle_coeff @angle:h4-ca-na harmonic 51.880 114.650 # SOURCE3 5 1.5484 - angle_coeff @angle:h4-ca-nb harmonic 51.820 115.940 # SOURCE3 52 0.7370 - angle_coeff @angle:h4-ca-nc harmonic 51.460 118.360 # SOURCE3 1 - angle_coeff @angle:h4-ca-nd harmonic 51.460 118.360 # SOURCE3 1 same_as_h4-ca-nc - angle_coeff @angle:h4-ca-os harmonic 52.300 111.150 # SOURCE3 1 - angle_coeff @angle:h4-ca-ss harmonic 53.660 116.190 # SOURCE3 1 - angle_coeff @angle:h5-ca-nb harmonic 51.760 116.350 # SOURCE3 30 0.5545 - angle_coeff @angle:h5-ca-nc harmonic 50.700 122.110 # SOURCE3 1 - angle_coeff @angle:h5-ca-nd harmonic 50.700 122.110 # SOURCE3 1 same_as_h5-ca-nc - angle_coeff @angle:ha-ca-n2 harmonic 52.970 116.000 # SOURCE2 1 0.0000 - angle_coeff @angle:ha-ca-p2 harmonic 39.570 122.560 # SOURCE3 1 - angle_coeff @angle:i-ca-i harmonic 62.290 119.280 # SOURCE3 1 - angle_coeff @angle:n1-ca-n1 harmonic 70.730 117.030 # HF/6-31G* 1 - angle_coeff @angle:n2-ca-n2 harmonic 75.050 120.000 # SOURCE3 1 - angle_coeff @angle:n2-ca-na harmonic 73.800 119.600 # SOURCE3 1 - angle_coeff @angle:n4-ca-n4 harmonic 67.650 116.820 # SOURCE3 1 - angle_coeff @angle:na-ca-na harmonic 76.480 107.650 # SOURCE4 5 0.8751 - angle_coeff @angle:na-ca-nb harmonic 70.600 127.070 # SOURCE4 237 1.9392 - angle_coeff @angle:na-ca-nh harmonic 72.480 118.620 # SOURCE4 29 0.9759 - angle_coeff @angle:nb-ca-nb harmonic 70.780 127.190 # SOURCE4 585 1.1793 - angle_coeff @angle:nb-ca-nc harmonic 70.900 127.320 # SOURCE4 8 0.8052 - angle_coeff @angle:nb-ca-nd harmonic 71.250 126.080 # SOURCE4 14 0.9814 - angle_coeff @angle:nb-ca-nh harmonic 73.200 116.950 # SOURCE4 765 0.8040 - angle_coeff @angle:nb-ca-oh harmonic 73.570 117.300 # SOURCE4 64 0.9290 - angle_coeff @angle:nb-ca-os harmonic 72.540 119.660 # SOURCE4 76 0.6493 - angle_coeff @angle:nb-ca-sh harmonic 81.390 117.590 # SOURCE4 15 1.4616 - angle_coeff @angle:nb-ca-ss harmonic 81.120 119.300 # SOURCE4 41 1.3420 - angle_coeff @angle:nc-ca-nc harmonic 70.670 128.740 # SOURCE3 1 - angle_coeff @angle:nc-ca-nh harmonic 72.770 118.860 # SOURCE3 1 - angle_coeff @angle:nd-ca-nd harmonic 70.670 128.740 # SOURCE3 1 same_as_nc-ca-nc - angle_coeff @angle:nd-ca-nh harmonic 72.770 118.860 # SOURCE3 1 same_as_nc-ca-nh - angle_coeff @angle:nh-ca-nh harmonic 71.400 120.980 # SOURCE3 1 - angle_coeff @angle:n-ca-nc harmonic 69.660 123.860 # SOURCE3 1 - angle_coeff @angle:n-ca-nd harmonic 69.660 123.860 # SOURCE3 1 same_as_n-ca-nc - angle_coeff @angle:n-ca-nh harmonic 71.290 116.160 # SOURCE3 1 - angle_coeff @angle:no-ca-no harmonic 67.420 117.140 # SOURCE3 1 - angle_coeff @angle:oh-ca-oh harmonic 72.630 120.000 # SOURCE3 1 - angle_coeff @angle:o-ca-o harmonic 78.210 126.820 # SOURCE3 1 - angle_coeff @angle:os-ca-os harmonic 74.010 113.730 # SOURCE3 1 - angle_coeff @angle:p2-ca-p2 harmonic 58.980 121.200 # SOURCE3 1 - angle_coeff @angle:p3-ca-p3 harmonic 59.440 121.460 # SOURCE3 1 - angle_coeff @angle:p5-ca-p5 harmonic 60.760 120.000 # SOURCE3 1 - angle_coeff @angle:s4-ca-s4 harmonic 104.060 105.810 # SOURCE3 1 - angle_coeff @angle:s6-ca-s6 harmonic 105.770 105.810 # SOURCE3 1 - angle_coeff @angle:sh-ca-sh harmonic 98.150 120.240 # SOURCE3 1 - angle_coeff @angle:s-ca-s harmonic 98.380 125.140 # SOURCE3 1 - angle_coeff @angle:ss-ca-ss harmonic 100.760 115.150 # SOURCE3 1 - angle_coeff @angle:br-c-br harmonic 66.910 113.100 # SOURCE3 1 - angle_coeff @angle:br-c-c3 harmonic 63.340 110.740 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c-o harmonic 63.190 121.460 # SOURCE3 5 1.6264 - angle_coeff @angle:c1-c-c1 harmonic 65.090 115.320 # SOURCE3 1 - angle_coeff @angle:c1-c-o harmonic 69.920 122.340 # SOURCE3 1 - angle_coeff @angle:c2-c-c2 harmonic 67.170 116.780 # SOURCE3 1 - angle_coeff @angle:c2-c-ha harmonic 48.650 115.950 # SOURCE3 1 - angle_coeff @angle:c2-c-o harmonic 72.770 119.120 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c-s harmonic 81.850 119.160 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c-c3 harmonic 62.820 116.050 # SOURCE3 11 1.0986 - angle_coeff @angle:c3-c-ca harmonic 62.590 118.540 # SOURCE4 240 1.3614 - angle_coeff @angle:c3-c-cc harmonic 63.240 118.000 # SOURCE4 21 0.9834 - angle_coeff @angle:c3-c-cd harmonic 63.500 117.020 # SOURCE4 25 1.4755 - angle_coeff @angle:c3-c-ce harmonic 63.470 116.250 # SOURCE4 188 1.1613 - angle_coeff @angle:c3-c-cf harmonic 63.300 116.860 # SOURCE4 45 1.5859 - angle_coeff @angle:c3-c-cg harmonic 64.260 115.000 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-c-ch harmonic 64.260 115.000 # SOURCE2 1 same_as_c3-c-cg - angle_coeff @angle:c3-c-cl harmonic 62.560 111.990 # SOURCE3 2 0.0125 - angle_coeff @angle:c3-c-f harmonic 66.930 110.700 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-c-h4 harmonic 46.110 114.400 # SOURCE4 57 0.4032 - angle_coeff @angle:c3-c-ha harmonic 46.010 115.220 # SOURCE3 15 0.3181 - angle_coeff @angle:c3-c-i harmonic 56.870 112.940 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-n2 harmonic 66.620 114.530 # SOURCE3 1 - angle_coeff @angle:c3-c-n4 harmonic 64.610 112.260 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c-n harmonic 67.860 115.150 # SOURCE3 153 2.7443 - angle_coeff @angle:c3-c-ne harmonic 68.090 111.390 # SOURCE4 11 2.1430 - angle_coeff @angle:c3-c-nf harmonic 67.430 113.380 # SOURCE3 1 same_as_c3-c-ne - angle_coeff @angle:c3-c-o harmonic 68.030 123.110 # SOURCE3 267 3.0977 - angle_coeff @angle:c3-c-oh harmonic 69.840 112.200 # SOURCE3 14 1.8324 - angle_coeff @angle:c3-c-os harmonic 69.260 111.960 # SOURCE3 15 2.3072 - angle_coeff @angle:c3-c-p3 harmonic 58.900 116.420 # SOURCE3 3 0.1291 - angle_coeff @angle:c3-c-p5 harmonic 58.320 118.900 # SOURCE3 1 - angle_coeff @angle:c3-c-pe harmonic 58.620 114.850 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-pf harmonic 58.620 114.850 # SOURCE3 1 same_as_c3-c-pe - angle_coeff @angle:c3-c-px harmonic 58.600 115.600 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-py harmonic 58.850 118.160 # SOURCE3 3 1.0735 - angle_coeff @angle:c3-c-s4 harmonic 75.480 114.790 # SOURCE3 1 - angle_coeff @angle:c3-c-s6 harmonic 75.500 114.720 # SOURCE3 1 - angle_coeff @angle:c3-c-s harmonic 78.510 123.730 # SOURCE3 9 1.4528 - angle_coeff @angle:c3-c-sh harmonic 78.430 114.210 # SOURCE3 3 2.3916 - angle_coeff @angle:c3-c-ss harmonic 78.990 114.320 # SOURCE3 5 2.7478 - angle_coeff @angle:c3-c-sx harmonic 75.280 113.970 # SOURCE3 3 0.0610 - angle_coeff @angle:c3-c-sy harmonic 75.800 114.280 # SOURCE3 3 0.7341 - angle_coeff @angle:ca-c-ca harmonic 63.030 118.580 # SOURCE4 144 2.1146 - angle_coeff @angle:ca-c-cc harmonic 64.370 115.570 # SOURCE4 175 1.7981 - angle_coeff @angle:ca-c-cd harmonic 63.940 117.130 # SOURCE4 82 1.7238 - angle_coeff @angle:ca-c-ce harmonic 63.290 118.610 # SOURCE4 30 1.3375 - angle_coeff @angle:ca-c-cf harmonic 62.800 120.470 # SOURCE4 6 1.3008 - angle_coeff @angle:ca-c-h4 harmonic 46.520 115.140 # SOURCE4 30 0.7320 - angle_coeff @angle:ca-c-ha harmonic 46.800 114.120 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c-n harmonic 68.470 115.140 # SOURCE4 571 1.4648 - angle_coeff @angle:ca-c-ne harmonic 67.750 114.390 # SOURCE4 5 0.2958 - angle_coeff @angle:ca-c-o harmonic 68.670 123.440 # SOURCE3 18 2.5574 - angle_coeff @angle:ca-c-oh harmonic 70.110 113.440 # SOURCE4 222 0.8421 - angle_coeff @angle:ca-c-os harmonic 68.780 115.540 # SOURCE3 5 2.6708 - angle_coeff @angle:ca-c-s harmonic 79.130 123.040 # SOURCE4 12 0.7935 - angle_coeff @angle:ca-c-sh harmonic 77.270 118.630 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c-ss harmonic 79.040 115.130 # SOURCE4 12 1.0069 - angle_coeff @angle:br-cc-c harmonic 63.980 115.680 # SOURCE4 8 0.4970 - angle_coeff @angle:br-cc-cc harmonic 61.820 124.890 # SOURCE4 8 1.9479 - angle_coeff @angle:br-cc-cd harmonic 62.260 124.560 # SOURCE4 32 2.4696 - angle_coeff @angle:br-cc-na harmonic 64.600 121.420 # SOURCE4 6 0.5507 - angle_coeff @angle:c2-cc-c3 harmonic 63.270 126.110 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-cc-ca harmonic 65.400 124.420 # SOURCE4 15 1.7107 - angle_coeff @angle:c2-cc-cc harmonic 66.340 121.390 # SOURCE4 29 2.2566 - angle_coeff @angle:c2-cc-cd harmonic 69.090 117.020 # SOURCE3 2 0.0703 - angle_coeff @angle:c2-cc-ha harmonic 48.690 122.720 # SOURCE3 2 0.0092 - angle_coeff @angle:c2-cc-n harmonic 67.740 126.900 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cc-os harmonic 70.020 121.060 # SOURCE4 11 0.8179 - angle_coeff @angle:c-c-c3 harmonic 61.720 116.860 # SOURCE3 5 0.1653 - angle_coeff @angle:c3-cc-ca harmonic 61.830 126.430 # SOURCE4 119 1.7751 - angle_coeff @angle:c3-cc-cc harmonic 64.660 115.970 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cc-cd harmonic 64.810 119.450 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cc-cf harmonic 65.450 117.840 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-cc-ha harmonic 45.110 121.520 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cc-n2 harmonic 65.940 126.280 # SOURCE4 8 2.1234 - angle_coeff @angle:c3-cc-n harmonic 66.540 118.360 # SOURCE4 53 2.1705 - angle_coeff @angle:c3-cc-na harmonic 65.440 122.990 # SOURCE4 477 1.5214 - angle_coeff @angle:c3-cc-nc harmonic 65.880 121.000 # SOURCE4 66 0.8247 - angle_coeff @angle:c3-cc-nd harmonic 65.890 123.750 # SOURCE4 275 1.8941 - angle_coeff @angle:c3-cc-os harmonic 67.480 117.090 # SOURCE4 127 0.9464 - angle_coeff @angle:c3-cc-ss harmonic 77.460 121.680 # SOURCE4 145 0.8647 - angle_coeff @angle:c-c-c harmonic 62.300 111.680 # SOURCE3 2 6.1226 - angle_coeff @angle:c-c-ca harmonic 61.730 118.340 # SOURCE4 26 1.0692 - angle_coeff @angle:ca-cc-cc harmonic 67.660 111.040 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cc-cd harmonic 68.230 113.510 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cc-ce harmonic 62.580 127.870 # SOURCE4 11 1.7579 - angle_coeff @angle:ca-cc-h4 harmonic 45.570 128.660 # SOURCE3 10 3.1167 - angle_coeff @angle:ca-cc-ha harmonic 46.400 124.040 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cc-n harmonic 68.240 118.420 # SOURCE4 17 2.2100 - angle_coeff @angle:ca-cc-nc harmonic 67.790 120.310 # SOURCE4 46 0.6711 - angle_coeff @angle:ca-cc-nd harmonic 67.840 123.280 # SOURCE4 182 2.3863 - angle_coeff @angle:ca-cc-nh harmonic 67.460 122.450 # SOURCE4 9 1.4092 - angle_coeff @angle:ca-cc-oh harmonic 70.020 116.510 # SOURCE4 12 1.7855 - angle_coeff @angle:ca-cc-os harmonic 69.540 116.090 # SOURCE4 58 2.0472 - angle_coeff @angle:ca-cc-ss harmonic 78.690 120.980 # SOURCE4 28 1.8865 - angle_coeff @angle:c-cc-c2 harmonic 65.620 120.880 # SOURCE4 21 1.5157 - angle_coeff @angle:c-cc-c3 harmonic 64.900 112.750 # SOURCE3 4 0.2063 - angle_coeff @angle:c-cc-c harmonic 63.420 121.160 # SOURCE4 48 0.7193 - angle_coeff @angle:c-c-cc harmonic 64.020 111.670 # SOURCE3 4 5.5146 - angle_coeff @angle:c-cc-ca harmonic 63.550 122.950 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-cc harmonic 63.720 122.690 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-c-cc harmonic 64.820 115.970 # SOURCE4 37 1.4486 - angle_coeff @angle:cc-cc-cc harmonic 67.880 110.700 # SOURCE3 54 3.4091 - angle_coeff @angle:cc-cc-cd harmonic 68.160 114.190 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cc-ce harmonic 63.140 126.050 # SOURCE4 10 2.3332 - angle_coeff @angle:cc-cc-cf harmonic 65.650 123.920 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-cc-cg harmonic 64.740 121.850 # SOURCE4 6 0.8146 - angle_coeff @angle:c-cc-cd harmonic 65.230 121.510 # SOURCE4 919 2.2603 - angle_coeff @angle:cc-c-cd harmonic 65.730 112.790 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-ce harmonic 63.360 122.370 # SOURCE4 5 0.0254 - angle_coeff @angle:cc-c-ce harmonic 64.640 115.680 # SOURCE4 6 1.2033 - angle_coeff @angle:cc-cc-f harmonic 66.350 119.410 # SOURCE4 7 0.4917 - angle_coeff @angle:c-cc-cg harmonic 64.980 118.140 # SOURCE4 7 0.7745 - angle_coeff @angle:cc-cc-h4 harmonic 45.560 129.470 # SOURCE3 171 2.2734 - angle_coeff @angle:cc-cc-ha harmonic 47.460 119.260 # SOURCE4 506 1.6808 - angle_coeff @angle:c-cc-cl harmonic 62.790 116.010 # SOURCE4 19 0.9295 - angle_coeff @angle:cc-cc-n2 harmonic 69.460 121.150 # SOURCE3 6 0.4642 - angle_coeff @angle:cc-cc-n harmonic 67.950 119.890 # SOURCE3 36 0.2095 - angle_coeff @angle:cc-cc-na harmonic 72.210 106.800 # SOURCE3 33 0.6297 - angle_coeff @angle:cc-cc-nc harmonic 69.950 113.420 # SOURCE3 4 1.3957 - angle_coeff @angle:cc-cc-nd harmonic 71.150 112.560 # SOURCE3 141 4.2871 - angle_coeff @angle:cc-cc-nh harmonic 68.510 119.190 # SOURCE4 142 2.2114 - angle_coeff @angle:cc-cc-oh harmonic 69.230 119.670 # SOURCE4 10 2.3619 - angle_coeff @angle:cc-cc-os harmonic 69.380 117.090 # SOURCE4 99 2.4776 - angle_coeff @angle:cc-cc-pd harmonic 63.840 115.360 # SOURCE3 84 same_as_cd-cd-pc - angle_coeff @angle:cc-cc-ss harmonic 80.780 115.020 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-cc-sy harmonic 74.830 128.360 # SOURCE4 8 0.9813 - angle_coeff @angle:c-c-cd harmonic 64.020 111.670 # SOURCE3 4 5.5146 - angle_coeff @angle:cd-cc-cd harmonic 67.630 121.160 # SOURCE4 42 2.0764 - angle_coeff @angle:cd-cc-ce harmonic 63.480 129.500 # SOURCE4 139 2.1675 - angle_coeff @angle:cd-cc-cl harmonic 61.780 123.720 # SOURCE4 48 1.9010 - angle_coeff @angle:cd-cc-f harmonic 67.420 121.080 # SOURCE4 28 0.8788 - angle_coeff @angle:cd-cc-h4 harmonic 47.190 129.110 # SOURCE3 418 3.1355 - angle_coeff @angle:cd-cc-ha harmonic 48.350 122.890 # SOURCE3 584 2.9334 - angle_coeff @angle:cd-cc-n harmonic 70.720 115.520 # SOURCE3 52 1.3322 - angle_coeff @angle:cd-cc-na harmonic 72.910 109.420 # SOURCE3 265 2.6051 - angle_coeff @angle:cd-cc-nc harmonic 70.990 114.980 # SOURCE3 23 5.3935 - angle_coeff @angle:cd-cc-nh harmonic 68.380 125.040 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-cc-no harmonic 65.780 128.950 # SOURCE4 117 1.4740 - angle_coeff @angle:cd-cc-oh harmonic 69.580 124.030 # SOURCE4 59 1.2544 - angle_coeff @angle:cd-cc-os harmonic 69.960 120.300 # SOURCE3 64 5.4354 - angle_coeff @angle:cd-cc-ss harmonic 82.940 111.220 # SOURCE4 692 1.2683 - angle_coeff @angle:cd-cc-sy harmonic 76.410 125.160 # SOURCE4 19 1.1014 - angle_coeff @angle:ce-cc-na harmonic 66.420 124.140 # SOURCE4 40 1.5665 - angle_coeff @angle:ce-cc-nc harmonic 66.980 121.700 # SOURCE4 8 1.6500 - angle_coeff @angle:ce-cc-nd harmonic 67.220 123.910 # SOURCE4 11 1.1451 - angle_coeff @angle:ce-cc-os harmonic 68.210 119.170 # SOURCE4 59 0.7385 - angle_coeff @angle:ce-cc-ss harmonic 78.460 120.940 # SOURCE4 31 1.2422 - angle_coeff @angle:c-cc-f harmonic 66.160 116.870 # SOURCE4 16 0.5322 - angle_coeff @angle:cg-cc-na harmonic 67.510 122.350 # SOURCE4 5 0.8112 - angle_coeff @angle:cg-cc-ss harmonic 78.880 120.700 # SOURCE4 12 0.9090 - angle_coeff @angle:cc-c-h4 harmonic 47.130 115.450 # SOURCE4 5 0.8021 - angle_coeff @angle:c-cc-ha harmonic 46.990 117.020 # SOURCE3 56 1.9713 - angle_coeff @angle:cl-cc-na harmonic 63.840 121.610 # SOURCE4 12 0.3436 - angle_coeff @angle:cl-cc-nd harmonic 63.930 122.510 # SOURCE4 5 1.6568 - angle_coeff @angle:cl-cc-ss harmonic 79.050 119.850 # SOURCE4 11 1.0626 - angle_coeff @angle:c-cc-n2 harmonic 68.530 120.890 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-n harmonic 68.110 116.330 # SOURCE4 20 1.9278 - angle_coeff @angle:cc-c-n harmonic 70.190 111.860 # SOURCE3 36 2.3407 - angle_coeff @angle:c-cc-nc harmonic 66.280 123.150 # SOURCE4 23 2.1612 - angle_coeff @angle:cc-c-nd harmonic 67.520 116.400 # SOURCE4 23 1.1407 - angle_coeff @angle:c-cc-nd harmonic 70.070 112.910 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-ne harmonic 67.110 119.880 # SOURCE4 6 0.3139 - angle_coeff @angle:cc-c-o harmonic 68.910 125.710 # SOURCE3 66 2.4784 - angle_coeff @angle:c-cc-oh harmonic 70.150 113.450 # SOURCE4 35 1.3440 - angle_coeff @angle:cc-c-oh harmonic 71.160 112.580 # SOURCE4 50 0.7342 - angle_coeff @angle:c-cc-os harmonic 67.710 119.810 # SOURCE4 52 1.7157 - angle_coeff @angle:cc-c-os harmonic 70.500 112.300 # SOURCE3 6 2.7842 - angle_coeff @angle:cc-c-s harmonic 78.050 127.940 # SOURCE4 12 0.9342 - angle_coeff @angle:cc-c-ss harmonic 80.330 112.520 # SOURCE4 10 0.6933 - angle_coeff @angle:cx-cc-nd harmonic 65.680 127.750 # SOURCE4 12 1.7156 - angle_coeff @angle:cx-cc-os harmonic 68.010 118.080 # SOURCE4 10 0.0955 - angle_coeff @angle:cd-c-cd harmonic 64.770 116.170 # SOURCE4 19 1.1663 - angle_coeff @angle:cd-c-cx harmonic 63.880 117.460 # SOURCE4 13 0.1625 - angle_coeff @angle:cd-c-n harmonic 70.190 111.860 # SOURCE3 36 2.3407 - angle_coeff @angle:cd-c-nc harmonic 68.310 115.760 # SOURCE4 10 0.7131 - angle_coeff @angle:cd-c-nd harmonic 68.300 113.750 # SOURCE4 14 0.0860 - angle_coeff @angle:cd-c-o harmonic 68.910 125.710 # SOURCE3 66 2.4784 - angle_coeff @angle:cd-c-oh harmonic 70.770 113.840 # SOURCE4 35 1.1033 - angle_coeff @angle:cd-c-os harmonic 70.500 112.300 # SOURCE3 6 2.7842 - angle_coeff @angle:ce-c-ce harmonic 64.340 115.790 # SOURCE4 73 0.4467 - angle_coeff @angle:ce-c-cf harmonic 64.040 116.890 # SOURCE4 11 1.6021 - angle_coeff @angle:ce-c-cx harmonic 63.950 116.250 # SOURCE4 6 0.6351 - angle_coeff @angle:ce-c-h4 harmonic 46.930 114.880 # SOURCE4 19 0.3355 - angle_coeff @angle:ce-c-ha harmonic 46.930 115.220 # SOURCE3 7 2.4188 - angle_coeff @angle:ce-c-n harmonic 68.880 115.010 # SOURCE3 2 0.5478 - angle_coeff @angle:ce-c-o harmonic 69.270 122.920 # SOURCE3 17 3.5085 - angle_coeff @angle:ce-c-oh harmonic 70.250 114.300 # SOURCE4 94 1.5074 - angle_coeff @angle:ce-c-os harmonic 70.050 112.620 # SOURCE4 125 2.0061 - angle_coeff @angle:ce-c-s harmonic 81.120 117.800 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-c-ss harmonic 80.920 110.390 # SOURCE4 5 0.6050 - angle_coeff @angle:cf-c-cf harmonic 64.070 116.780 # SOURCE3 1 same_as_ce-c-ce - angle_coeff @angle:cf-c-ha harmonic 46.930 115.220 # SOURCE3 7 same_as_ce-c-ha - angle_coeff @angle:cf-c-n harmonic 68.800 115.290 # SOURCE4 30 1.1758 - angle_coeff @angle:cf-c-o harmonic 69.270 122.920 # SOURCE3 17 3.5085 - angle_coeff @angle:cf-c-oh harmonic 70.490 113.530 # SOURCE4 34 2.1382 - angle_coeff @angle:cf-c-os harmonic 70.720 110.510 # SOURCE4 24 0.9128 - angle_coeff @angle:cf-c-s harmonic 81.120 117.800 # SOURCE3 1 same_as_ce-c-s - angle_coeff @angle:cg-c-cg harmonic 65.440 115.380 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-c-ha harmonic 47.800 113.900 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-c-o harmonic 70.210 122.310 # SOURCE3 2 0.0000 - angle_coeff @angle:c-c-h4 harmonic 44.620 116.360 # SOURCE4 5 0.5586 - angle_coeff @angle:h4-cc-n harmonic 50.390 117.620 # SOURCE3 53 0.9721 - angle_coeff @angle:h4-cc-na harmonic 50.220 119.660 # SOURCE3 294 2.4702 - angle_coeff @angle:h4-cc-nc harmonic 50.000 120.030 # SOURCE3 16 2.3863 - angle_coeff @angle:h4-cc-nd harmonic 51.390 119.110 # SOURCE3 135 1.6946 - angle_coeff @angle:h4-cc-os harmonic 52.270 111.890 # SOURCE3 61 2.3500 - angle_coeff @angle:h4-cc-ss harmonic 54.360 117.750 # SOURCE3 40 3.1156 - angle_coeff @angle:h5-cc-n harmonic 50.870 115.610 # SOURCE4 10 0.8505 - angle_coeff @angle:h5-cc-na harmonic 49.760 122.100 # SOURCE3 16 1.4626 - angle_coeff @angle:h5-cc-nc harmonic 49.290 123.700 # SOURCE3 6 0.3547 - angle_coeff @angle:h5-cc-nd harmonic 50.130 125.380 # SOURCE3 40 2.2157 - angle_coeff @angle:h5-cc-os harmonic 51.300 116.330 # SOURCE3 12 3.2919 - angle_coeff @angle:h5-cc-ss harmonic 53.390 122.000 # SOURCE3 6 0.7237 - angle_coeff @angle:c-c-ha harmonic 44.850 115.430 # SOURCE2 3 0.6549 - angle_coeff @angle:ha-cc-na harmonic 49.820 121.500 # SOURCE2 1 0.0000 - angle_coeff @angle:ha-cc-nc harmonic 50.730 116.540 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cc-nd harmonic 51.410 118.880 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cc-os harmonic 52.490 110.860 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cc-pd harmonic 42.350 121.760 # SOURCE3 84 same_as_ha-cd-pc - angle_coeff @angle:ha-cc-ss harmonic 53.490 121.640 # SOURCE2 5 1.3276 - angle_coeff @angle:ch-c-ch harmonic 65.440 115.380 # SOURCE3 1 same_as_cg-c-cg - angle_coeff @angle:ch-c-ha harmonic 47.800 113.900 # SOURCE2 1 same_as_cg-c-ha - angle_coeff @angle:ch-c-o harmonic 70.210 122.310 # SOURCE3 2 same_as_cg-c-o - angle_coeff @angle:cl-c-cl harmonic 63.330 111.300 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-f harmonic 63.490 112.000 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-ha harmonic 43.460 109.900 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-o harmonic 64.280 121.510 # SOURCE3 6 1.6987 - angle_coeff @angle:cl-c-s harmonic 77.210 127.600 # SOURCE2 1 0.0000 - angle_coeff @angle:c-c-n harmonic 67.530 112.140 # SOURCE4 53 2.1247 - angle_coeff @angle:na-cc-nc harmonic 70.660 121.830 # SOURCE4 169 1.0340 - angle_coeff @angle:na-cc-nd harmonic 74.780 112.020 # SOURCE3 17 2.2434 - angle_coeff @angle:na-cc-no harmonic 68.480 124.900 # SOURCE4 48 0.7933 - angle_coeff @angle:na-cc-oh harmonic 73.310 117.260 # SOURCE4 16 0.9090 - angle_coeff @angle:na-cc-sx harmonic 80.050 117.040 # SOURCE4 13 0.4187 - angle_coeff @angle:na-cc-sy harmonic 79.760 120.550 # SOURCE4 7 1.7547 - angle_coeff @angle:n-cc-c harmonic 68.190 116.060 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-cc-nd harmonic 72.510 118.690 # SOURCE3 9 6.6642 - angle_coeff @angle:nc-cc-nh harmonic 72.700 115.660 # SOURCE4 12 1.0083 - angle_coeff @angle:nc-cc-no harmonic 69.310 121.540 # SOURCE4 7 0.9221 - angle_coeff @angle:nc-cc-ss harmonic 81.790 119.860 # SOURCE3 2 0.0000 - angle_coeff @angle:nd-cc-nd harmonic 70.880 128.170 # SOURCE4 7 0.0269 - angle_coeff @angle:nd-cc-ne harmonic 69.290 129.660 # SOURCE4 7 0.4306 - angle_coeff @angle:nd-cc-nh harmonic 72.410 120.110 # SOURCE3 5 0.9313 - angle_coeff @angle:nd-cc-no harmonic 69.900 122.680 # SOURCE4 16 0.3393 - angle_coeff @angle:nd-cc-oh harmonic 72.800 122.190 # SOURCE4 11 0.7091 - angle_coeff @angle:nd-cc-os harmonic 74.240 115.060 # SOURCE4 109 2.3512 - angle_coeff @angle:nd-cc-sh harmonic 79.410 124.920 # SOURCE4 5 0.9563 - angle_coeff @angle:nd-cc-ss harmonic 84.180 114.510 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cc-sx harmonic 76.960 127.600 # SOURCE4 14 1.1650 - angle_coeff @angle:nd-cc-sy harmonic 79.280 123.080 # SOURCE4 13 1.0531 - angle_coeff @angle:ne-cc-ss harmonic 82.750 116.990 # SOURCE4 7 0.1657 - angle_coeff @angle:nh-cc-nh harmonic 72.930 115.960 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-cc-os harmonic 72.780 117.270 # SOURCE4 13 0.7995 - angle_coeff @angle:nh-cc-ss harmonic 81.210 122.040 # SOURCE4 80 1.2781 - angle_coeff @angle:n-cc-n2 harmonic 74.770 114.480 # SOURCE4 15 2.3208 - angle_coeff @angle:n-cc-na harmonic 70.450 122.180 # SOURCE4 46 2.2856 - angle_coeff @angle:n-cc-nc harmonic 70.960 120.010 # SOURCE4 10 1.5583 - angle_coeff @angle:n-cc-nd harmonic 71.200 122.710 # SOURCE4 141 1.6659 - angle_coeff @angle:n-cc-nh harmonic 72.220 116.850 # SOURCE4 32 0.7619 - angle_coeff @angle:no-cc-os harmonic 71.010 117.590 # SOURCE4 62 0.2199 - angle_coeff @angle:no-cc-ss harmonic 80.690 121.100 # SOURCE4 10 0.0957 - angle_coeff @angle:n-cc-ss harmonic 80.680 123.050 # SOURCE4 38 1.0101 - angle_coeff @angle:c-c-o harmonic 67.160 120.990 # SOURCE4 233 2.0333 - angle_coeff @angle:c-c-oh harmonic 68.200 113.230 # SOURCE3 5 0.5615 - angle_coeff @angle:c-c-os harmonic 68.180 111.390 # SOURCE4 14 0.4038 - angle_coeff @angle:os-cc-ss harmonic 78.460 132.010 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-cc-ss harmonic 100.050 121.280 # SOURCE4 20 2.4461 - angle_coeff @angle:ss-cc-sy harmonic 98.380 121.770 # SOURCE4 20 0.4970 - angle_coeff @angle:cx-c-cx harmonic 85.450 64.600 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-c-n harmonic 68.690 114.490 # SOURCE4 23 1.4914 - angle_coeff @angle:cx-c-o harmonic 68.880 122.820 # SOURCE4 97 2.2075 - angle_coeff @angle:cx-c-oh harmonic 70.490 112.320 # SOURCE4 10 0.6413 - angle_coeff @angle:cx-c-os harmonic 70.060 111.480 # SOURCE4 16 1.3998 - angle_coeff @angle:cy-c-cy harmonic 70.140 90.550 # SOURCE2 2 2.4500 - angle_coeff @angle:cy-c-n harmonic 75.430 91.540 # SOURCE4 249 0.5104 - angle_coeff @angle:cy-c-o harmonic 64.270 135.040 # SOURCE4 253 1.3450 - angle_coeff @angle:cy-c-oh harmonic 69.090 112.480 # SOURCE4 5 1.0793 - angle_coeff @angle:cy-c-os harmonic 74.550 94.890 # SOURCE4 8 0.6016 - angle_coeff @angle:c2-cd-c3 harmonic 63.270 126.110 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-cd-ca harmonic 64.430 128.220 # SOURCE3 1 same_as_c2-cc-ca - angle_coeff @angle:c2-cd-cc harmonic 69.090 117.020 # SOURCE3 2 same_as_c2-cc-cd - angle_coeff @angle:c2-cd-cd harmonic 65.270 125.410 # SOURCE3 3 2.0867 - angle_coeff @angle:c2-cd-ha harmonic 48.690 122.720 # SOURCE3 2 same_as_c2-cc-ha - angle_coeff @angle:c2-cd-n harmonic 67.740 126.900 # SOURCE3 1 same_as_c2-cc-n - angle_coeff @angle:c2-cd-os harmonic 70.530 119.310 # SOURCE3 2 same_as_c2-cc-os - angle_coeff @angle:c3-cd-ca harmonic 64.050 117.810 # SOURCE3 8 same_as_c3-cc-ca - angle_coeff @angle:c3-cd-cc harmonic 64.810 119.450 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cd-cd harmonic 64.660 115.970 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cd-ce harmonic 65.260 117.840 # SOURCE3 1 same_as_c3-cc-cf - angle_coeff @angle:c3-cd-ha harmonic 45.110 121.520 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cd-n2 harmonic 64.650 131.550 # SOURCE3 1 same_as_c3-cc-n2 - angle_coeff @angle:c3-cd-n harmonic 65.600 121.760 # SOURCE4 15 1.7884 - angle_coeff @angle:c3-cd-na harmonic 65.670 122.140 # SOURCE4 155 1.5600 - angle_coeff @angle:c3-cd-nc harmonic 66.940 119.910 # SOURCE4 200 1.6430 - angle_coeff @angle:c3-cd-nd harmonic 65.900 120.920 # SOURCE4 243 0.8832 - angle_coeff @angle:c3-cd-os harmonic 67.630 116.540 # SOURCE4 76 0.6353 - angle_coeff @angle:c3-cd-ss harmonic 77.510 121.530 # SOURCE4 26 1.4478 - angle_coeff @angle:ca-cd-cc harmonic 68.230 113.510 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cd-cd harmonic 67.660 111.040 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cd-ce harmonic 65.000 125.100 # SOURCE4 9 1.9265 - angle_coeff @angle:ca-cd-h4 harmonic 45.570 128.660 # SOURCE3 10 3.1167 - angle_coeff @angle:ca-cd-ha harmonic 46.400 124.040 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cd-n harmonic 72.510 104.870 # SOURCE3 1 same_as_ca-cc-n - angle_coeff @angle:ca-cd-na harmonic 67.030 123.450 # SOURCE4 39 1.9138 - angle_coeff @angle:ca-cd-nc harmonic 70.230 115.050 # SOURCE3 6 4.3938 - angle_coeff @angle:ca-cd-nd harmonic 67.650 120.810 # SOURCE4 116 1.2165 - angle_coeff @angle:ca-cd-oh harmonic 69.080 119.320 # SOURCE4 9 1.2731 - angle_coeff @angle:ca-cd-os harmonic 70.040 114.450 # SOURCE4 76 2.2248 - angle_coeff @angle:ca-cd-ss harmonic 79.130 119.640 # SOURCE4 15 1.8842 - angle_coeff @angle:c-cd-c2 harmonic 65.380 121.760 # SOURCE3 1 same_as_c-cc-c2 - angle_coeff @angle:c-cd-c3 harmonic 63.560 117.570 # SOURCE4 122 1.4868 - angle_coeff @angle:c-cd-c harmonic 63.410 121.180 # SOURCE4 16 1.9017 - angle_coeff @angle:c-cd-ca harmonic 63.550 122.950 # SOURCE3 1 same_as_c-cc-ca - angle_coeff @angle:c-cd-cc harmonic 65.280 121.320 # SOURCE4 789 2.4126 - angle_coeff @angle:cc-cd-cc harmonic 68.010 119.800 # SOURCE4 91 1.1370 - angle_coeff @angle:cc-cd-cd harmonic 68.160 114.190 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cd-cf harmonic 64.080 126.280 # SOURCE4 71 2.2936 - angle_coeff @angle:cc-cd-ch harmonic 64.920 126.050 # SOURCE4 30 1.4695 - angle_coeff @angle:cc-cd-cl harmonic 61.810 123.620 # SOURCE4 14 1.9282 - angle_coeff @angle:cc-cd-cy harmonic 63.930 122.130 # SOURCE4 10 0.8509 - angle_coeff @angle:c-cd-cd harmonic 63.720 122.690 # SOURCE3 2 0.0000 - angle_coeff @angle:c-cd-cf harmonic 63.000 123.100 # SOURCE4 5 2.3108 - angle_coeff @angle:cc-cd-h4 harmonic 47.190 129.110 # SOURCE3 418 3.1355 - angle_coeff @angle:cc-cd-ha harmonic 48.350 122.890 # SOURCE3 584 2.9334 - angle_coeff @angle:c-cd-cl harmonic 62.750 116.190 # SOURCE4 5 1.0839 - angle_coeff @angle:cc-cd-n harmonic 70.720 115.520 # SOURCE3 52 1.3322 - angle_coeff @angle:cc-cd-na harmonic 72.910 109.420 # SOURCE3 265 2.6051 - angle_coeff @angle:cc-cd-nc harmonic 69.420 123.820 # SOURCE4 14 0.3678 - angle_coeff @angle:cc-cd-nd harmonic 72.030 111.680 # SOURCE4 1078 1.9168 - angle_coeff @angle:cc-cd-nh harmonic 68.700 123.880 # SOURCE4 105 2.2114 - angle_coeff @angle:cc-cd-oh harmonic 69.540 123.710 # SOURCE4 47 1.3029 - angle_coeff @angle:cc-cd-os harmonic 69.960 120.300 # SOURCE3 64 5.4354 - angle_coeff @angle:cc-cd-ss harmonic 82.380 112.740 # SOURCE4 192 2.2341 - angle_coeff @angle:cc-cd-sy harmonic 76.890 124.690 # SOURCE4 22 0.6891 - angle_coeff @angle:cd-cd-cd harmonic 67.880 110.700 # SOURCE3 54 3.4091 - angle_coeff @angle:cd-cd-ce harmonic 65.800 122.560 # SOURCE4 38 1.7758 - angle_coeff @angle:cd-cd-cf harmonic 62.580 127.560 # SOURCE4 32 2.4879 - angle_coeff @angle:cd-cd-ch harmonic 63.320 127.380 # SOURCE4 21 0.9462 - angle_coeff @angle:cd-cd-cy harmonic 63.170 120.930 # SOURCE4 6 1.2205 - angle_coeff @angle:cd-cd-h4 harmonic 45.560 129.470 # SOURCE3 171 2.2734 - angle_coeff @angle:cd-cd-ha harmonic 47.020 121.510 # SOURCE4 1245 2.1421 - angle_coeff @angle:cd-cd-n2 harmonic 69.520 121.150 # SOURCE3 6 0.4642 - angle_coeff @angle:cd-cd-n harmonic 67.950 119.890 # SOURCE3 36 0.2095 - angle_coeff @angle:cd-cd-na harmonic 72.210 106.800 # SOURCE3 33 same_as_cc-cc-na - angle_coeff @angle:cd-cd-nc harmonic 71.150 112.560 # SOURCE3 141 4.2871 - angle_coeff @angle:cd-cd-nd harmonic 67.440 122.020 # SOURCE4 101 2.1232 - angle_coeff @angle:cd-cd-nh harmonic 68.260 120.050 # SOURCE4 86 1.2878 - angle_coeff @angle:cd-cd-oh harmonic 68.090 123.300 # SOURCE4 17 2.3237 - angle_coeff @angle:cd-cd-os harmonic 69.300 117.360 # SOURCE4 112 1.9292 - angle_coeff @angle:cd-cd-pc harmonic 63.840 115.360 # SOURCE3 84 3.2889 - angle_coeff @angle:cd-cd-ss harmonic 78.930 120.470 # SOURCE4 29 1.6911 - angle_coeff @angle:ce-cd-nd harmonic 68.130 124.900 # SOURCE4 5 2.3975 - angle_coeff @angle:cf-cd-na harmonic 66.090 124.600 # SOURCE4 8 1.6033 - angle_coeff @angle:cf-cd-nc harmonic 67.940 120.490 # SOURCE4 26 1.3524 - angle_coeff @angle:cf-cd-nd harmonic 66.910 121.180 # SOURCE4 29 1.3143 - angle_coeff @angle:cf-cd-os harmonic 68.380 117.800 # SOURCE4 7 1.1308 - angle_coeff @angle:cf-cd-ss harmonic 77.470 123.670 # SOURCE4 7 1.5823 - angle_coeff @angle:c-cd-h4 harmonic 46.770 118.190 # SOURCE4 8 0.2226 - angle_coeff @angle:c-cd-ha harmonic 46.990 117.020 # SOURCE3 56 1.9713 - angle_coeff @angle:cl-cd-nc harmonic 63.230 125.300 # SOURCE3 1 same_as_cl-cc-nd - angle_coeff @angle:c-cd-n2 harmonic 68.580 120.890 # SOURCE3 1 same_as_c-cc-n2 - angle_coeff @angle:c-cd-n harmonic 68.190 116.060 # SOURCE3 1 same_as_n-cc-c - angle_coeff @angle:c-cd-nc harmonic 67.450 121.860 # SOURCE4 46 2.4699 - angle_coeff @angle:c-cd-nd harmonic 64.310 130.800 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cd-oh harmonic 69.870 114.020 # SOURCE4 18 0.9546 - angle_coeff @angle:c-cd-os harmonic 68.070 118.550 # SOURCE4 26 2.1350 - angle_coeff @angle:h4-cd-n harmonic 50.390 117.620 # SOURCE3 53 0.9721 - angle_coeff @angle:h4-cd-na harmonic 50.220 119.660 # SOURCE3 294 2.4702 - angle_coeff @angle:h4-cd-nc harmonic 51.390 119.110 # SOURCE3 135 1.6946 - angle_coeff @angle:h4-cd-nd harmonic 50.000 120.030 # SOURCE3 16 2.3863 - angle_coeff @angle:h4-cd-os harmonic 52.270 111.890 # SOURCE3 61 2.3500 - angle_coeff @angle:h4-cd-ss harmonic 54.360 117.750 # SOURCE3 40 3.1156 - angle_coeff @angle:h5-cd-n harmonic 50.820 115.830 # SOURCE4 10 0.2888 - angle_coeff @angle:h5-cd-na harmonic 49.760 122.100 # SOURCE3 16 1.4626 - angle_coeff @angle:h5-cd-nc harmonic 50.130 125.380 # SOURCE3 40 2.2157 - angle_coeff @angle:h5-cd-nd harmonic 49.290 123.700 # SOURCE3 6 0.3547 - angle_coeff @angle:h5-cd-os harmonic 51.300 116.330 # SOURCE3 12 3.2919 - angle_coeff @angle:h5-cd-ss harmonic 53.390 122.000 # SOURCE3 6 0.7237 - angle_coeff @angle:ha-cd-na harmonic 49.820 121.500 # SOURCE2 1 same_as_ha-cc-na - angle_coeff @angle:ha-cd-nc harmonic 51.410 118.880 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cd-nd harmonic 50.730 116.540 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cd-os harmonic 52.490 110.860 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cd-pc harmonic 42.350 121.760 # SOURCE3 84 2.2216 - angle_coeff @angle:ha-cd-ss harmonic 53.490 121.640 # SOURCE2 5 same_as_ha-cc-ss - angle_coeff @angle:na-cd-nc harmonic 74.780 112.020 # SOURCE3 17 2.2434 - angle_coeff @angle:na-cd-nd harmonic 70.890 121.040 # SOURCE4 62 1.4580 - angle_coeff @angle:na-cd-nh harmonic 72.430 116.980 # SOURCE4 46 1.4937 - angle_coeff @angle:na-cd-ss harmonic 84.890 111.460 # SOURCE4 20 0.8600 - angle_coeff @angle:nc-cd-nd harmonic 73.390 115.840 # SOURCE4 213 1.4060 - angle_coeff @angle:nc-cd-nh harmonic 72.410 120.110 # SOURCE3 5 0.9313 - angle_coeff @angle:nc-cd-oh harmonic 73.040 120.890 # SOURCE4 11 1.5340 - angle_coeff @angle:nc-cd-os harmonic 73.420 117.640 # SOURCE4 100 1.8409 - angle_coeff @angle:nc-cd-ss harmonic 84.180 114.510 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cd-nd harmonic 69.470 125.580 # SOURCE4 13 0.4672 - angle_coeff @angle:nd-cd-nh harmonic 72.140 117.470 # SOURCE4 23 1.5450 - angle_coeff @angle:nd-cd-ss harmonic 81.790 119.860 # SOURCE3 2 same_as_nc-cc-ss - angle_coeff @angle:nh-cd-nh harmonic 72.930 115.960 # SOURCE3 1 same_as_nh-cc-nh - angle_coeff @angle:nh-cd-os harmonic 73.160 116.070 # SOURCE4 12 0.5342 - angle_coeff @angle:nh-cd-ss harmonic 81.480 121.220 # SOURCE4 11 1.1514 - angle_coeff @angle:n-cd-na harmonic 70.500 122.010 # SOURCE4 13 1.2061 - angle_coeff @angle:n-cd-nc harmonic 70.990 123.410 # SOURCE4 88 0.9565 - angle_coeff @angle:n-cd-nd harmonic 69.060 126.700 # SOURCE4 54 0.3231 - angle_coeff @angle:n-cd-nh harmonic 72.210 116.880 # SOURCE4 47 0.3458 - angle_coeff @angle:n-cd-ss harmonic 80.730 122.890 # SOURCE4 7 1.1978 - angle_coeff @angle:oh-cd-os harmonic 75.470 111.610 # SOURCE4 6 1.1909 - angle_coeff @angle:os-cd-ss harmonic 78.460 132.010 # SOURCE3 1 same_as_os-cc-ss - angle_coeff @angle:ss-cd-ss harmonic 99.630 122.300 # SOURCE3 2 same_as_ss-cc-ss - angle_coeff @angle:ss-cd-sy harmonic 98.720 121.620 # SOURCE4 19 0.4931 - angle_coeff @angle:c2-ce-c3 harmonic 64.300 122.890 # SOURCE3 7 1.0449 - angle_coeff @angle:c2-ce-ca harmonic 65.160 123.080 # SOURCE3 6 2.1589 - angle_coeff @angle:c2-ce-cc harmonic 65.550 123.840 # SOURCE4 49 2.1264 - angle_coeff @angle:c2-ce-ce harmonic 65.730 123.080 # SOURCE3 12 0.6518 - angle_coeff @angle:c2-ce-cg harmonic 66.680 121.580 # SOURCE4 18 1.3663 - angle_coeff @angle:c2-ce-cl harmonic 62.220 119.510 # SOURCE4 24 1.4963 - angle_coeff @angle:c2-ce-h4 harmonic 48.640 125.580 # SOURCE4 11 0.9381 - angle_coeff @angle:c2-ce-ha harmonic 49.560 121.100 # SOURCE3 46 2.4054 - angle_coeff @angle:c2-ce-n1 harmonic 72.730 117.850 # SOURCE4 7 0.3180 - angle_coeff @angle:c2-ce-n2 harmonic 70.340 128.700 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ce-na harmonic 69.290 119.190 # SOURCE4 5 0.8452 - angle_coeff @angle:c2-ce-ne harmonic 69.730 118.320 # SOURCE3 7 1.0468 - angle_coeff @angle:c2-ce-oh harmonic 70.180 123.780 # SOURCE4 10 1.8182 - angle_coeff @angle:c2-ce-p2 harmonic 61.560 118.240 # SOURCE3 1 - angle_coeff @angle:c2-ce-pe harmonic 61.300 118.760 # SOURCE3 8 2.3984 - angle_coeff @angle:c2-ce-px harmonic 60.970 119.720 # SOURCE3 6 0.5213 - angle_coeff @angle:c2-ce-py harmonic 61.150 122.130 # SOURCE3 5 3.1367 - angle_coeff @angle:c2-ce-sx harmonic 78.010 119.870 # SOURCE3 5 0.8557 - angle_coeff @angle:c2-ce-sy harmonic 78.410 120.350 # SOURCE3 5 0.5401 - angle_coeff @angle:c3-ce-ca harmonic 62.810 119.110 # SOURCE4 127 1.8824 - angle_coeff @angle:c3-ce-cc harmonic 63.490 118.180 # SOURCE4 22 1.7743 - angle_coeff @angle:c3-ce-ce harmonic 63.910 116.590 # SOURCE4 175 1.6539 - angle_coeff @angle:c3-ce-cf harmonic 64.510 122.180 # SOURCE4 119 2.0632 - angle_coeff @angle:c3-ce-cg harmonic 63.790 118.480 # SOURCE4 8 1.4756 - angle_coeff @angle:c3-ce-n2 harmonic 66.940 122.640 # SOURCE4 76 2.0781 - angle_coeff @angle:c3-ce-nf harmonic 67.240 120.750 # SOURCE4 6 2.1938 - angle_coeff @angle:c3-ce-nh harmonic 65.740 119.900 # SOURCE4 5 0.9634 - angle_coeff @angle:ca-ce-ca harmonic 63.870 117.820 # SOURCE4 100 0.9790 - angle_coeff @angle:ca-ce-cc harmonic 64.120 118.640 # SOURCE4 12 0.8455 - angle_coeff @angle:ca-ce-ce harmonic 63.840 119.620 # SOURCE4 14 1.9171 - angle_coeff @angle:ca-ce-cf harmonic 64.090 127.310 # SOURCE4 132 1.9691 - angle_coeff @angle:ca-ce-cl harmonic 62.350 114.220 # SOURCE4 6 1.3164 - angle_coeff @angle:ca-ce-h4 harmonic 46.710 116.860 # SOURCE4 74 0.9179 - angle_coeff @angle:ca-ce-ha harmonic 47.080 115.120 # SOURCE4 210 1.0763 - angle_coeff @angle:ca-ce-n2 harmonic 68.510 120.720 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ce-nf harmonic 67.770 122.500 # SOURCE4 11 2.3863 - angle_coeff @angle:ca-ce-nh harmonic 67.850 115.510 # SOURCE4 93 0.9284 - angle_coeff @angle:ca-ce-oh harmonic 68.500 117.180 # SOURCE4 5 0.5951 - angle_coeff @angle:ca-ce-os harmonic 68.570 115.580 # SOURCE4 8 1.0735 - angle_coeff @angle:ca-ce-ss harmonic 77.470 117.730 # SOURCE4 5 1.1596 - angle_coeff @angle:c-ce-c2 harmonic 65.820 120.420 # SOURCE3 13 1.8877 - angle_coeff @angle:c-ce-c3 harmonic 63.430 116.630 # SOURCE4 169 2.4309 - angle_coeff @angle:c-ce-c harmonic 62.550 122.540 # SOURCE4 22 1.3987 - angle_coeff @angle:c-ce-ca harmonic 63.790 117.980 # SOURCE4 8 1.5129 - angle_coeff @angle:cc-ce-cd harmonic 63.280 130.360 # SOURCE4 5 2.3402 - angle_coeff @angle:cc-ce-cf harmonic 65.060 125.790 # SOURCE4 39 1.5227 - angle_coeff @angle:c-ce-cd harmonic 63.740 126.070 # SOURCE3 1 same_as_c-cf-cc - angle_coeff @angle:c-ce-ce harmonic 63.460 120.890 # SOURCE4 16 1.8719 - angle_coeff @angle:c-ce-cf harmonic 64.260 126.410 # SOURCE3 2 5.7847 - angle_coeff @angle:c-ce-cg harmonic 64.570 118.320 # SOURCE4 15 1.0595 - angle_coeff @angle:cc-ce-h4 harmonic 47.610 115.400 # SOURCE4 29 0.8744 - angle_coeff @angle:cc-ce-ha harmonic 47.630 115.360 # SOURCE4 66 0.9385 - angle_coeff @angle:c-ce-cl harmonic 62.010 115.400 # SOURCE4 6 1.0958 - angle_coeff @angle:cc-ce-n2 harmonic 68.910 121.690 # SOURCE4 52 2.2459 - angle_coeff @angle:cc-ce-nh harmonic 67.360 119.170 # SOURCE4 8 2.1378 - angle_coeff @angle:c-ce-cy harmonic 72.720 88.220 # SOURCE4 19 0.3234 - angle_coeff @angle:cd-ce-ce harmonic 65.140 122.940 # SOURCE4 6 0.3490 - angle_coeff @angle:cd-ce-ha harmonic 49.760 115.940 # SOURCE4 23 1.6379 - angle_coeff @angle:ce-ce-ce harmonic 64.550 118.740 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ce-cf harmonic 65.490 124.050 # SOURCE4 166 1.7004 - angle_coeff @angle:ce-ce-cl harmonic 61.600 117.930 # SOURCE4 12 0.2639 - angle_coeff @angle:ce-ce-h4 harmonic 47.060 118.000 # SOURCE4 10 0.8551 - angle_coeff @angle:ce-ce-ha harmonic 47.500 115.900 # SOURCE3 12 0.4670 - angle_coeff @angle:ce-ce-n1 harmonic 66.840 127.150 # SOURCE3 2 same_as_cf-cf-n1 - angle_coeff @angle:ce-ce-n2 harmonic 68.520 123.000 # SOURCE3 2 0.0000 - angle_coeff @angle:ce-ce-oh harmonic 69.180 116.890 # SOURCE4 11 2.0380 - angle_coeff @angle:cf-ce-cg harmonic 66.060 123.940 # SOURCE4 21 1.4852 - angle_coeff @angle:cf-ce-cy harmonic 60.530 137.740 # SOURCE4 13 0.3952 - angle_coeff @angle:cf-ce-h4 harmonic 49.030 123.760 # SOURCE4 5 1.0909 - angle_coeff @angle:cf-ce-ha harmonic 50.180 118.290 # SOURCE4 299 1.3038 - angle_coeff @angle:cf-ce-n1 harmonic 72.090 120.030 # SOURCE4 6 1.9451 - angle_coeff @angle:cf-ce-n harmonic 72.630 108.180 # SOURCE4 54 0.5772 - angle_coeff @angle:cf-ce-nh harmonic 69.450 121.520 # SOURCE4 12 2.0106 - angle_coeff @angle:cf-ce-oh harmonic 70.830 121.620 # SOURCE4 12 0.5995 - angle_coeff @angle:cg-ce-cg harmonic 65.510 118.510 # SOURCE4 6 0.9614 - angle_coeff @angle:cg-ce-ha harmonic 47.910 116.610 # SOURCE4 12 0.3943 - angle_coeff @angle:cg-ce-n1 harmonic 69.540 119.500 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ce-n2 harmonic 69.590 121.430 # SOURCE4 6 0.8382 - angle_coeff @angle:c-ce-ha harmonic 46.590 117.260 # SOURCE3 11 2.7158 - angle_coeff @angle:c-ce-n harmonic 66.170 118.730 # SOURCE4 129 1.5548 - angle_coeff @angle:c-ce-nh harmonic 67.880 115.220 # SOURCE4 18 2.4886 - angle_coeff @angle:c-ce-oh harmonic 68.230 117.920 # SOURCE4 5 1.4580 - angle_coeff @angle:c-ce-os harmonic 69.050 113.780 # SOURCE4 21 1.8258 - angle_coeff @angle:h4-ce-n1 harmonic 52.650 116.360 # SOURCE4 7 0.2182 - angle_coeff @angle:h4-ce-n2 harmonic 52.370 121.520 # SOURCE4 105 1.2900 - angle_coeff @angle:h4-ce-ne harmonic 49.720 115.810 # SOURCE4 7 1.9836 - angle_coeff @angle:ha-ce-n1 harmonic 52.770 115.960 # SOURCE3 2 same_as_ha-cf-n1 - angle_coeff @angle:ha-ce-n2 harmonic 52.850 119.510 # SOURCE3 2 0.4623 - angle_coeff @angle:ha-ce-ne harmonic 49.160 118.590 # SOURCE3 5 1.1113 - angle_coeff @angle:ha-ce-nh harmonic 50.580 114.990 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-ce-p2 harmonic 40.610 120.110 # SOURCE3 1 - angle_coeff @angle:ha-ce-pe harmonic 40.640 119.330 # SOURCE3 6 0.8966 - angle_coeff @angle:ha-ce-px harmonic 40.810 117.900 # SOURCE3 6 0.1809 - angle_coeff @angle:ha-ce-py harmonic 41.340 118.720 # SOURCE3 3 0.3064 - angle_coeff @angle:ha-ce-sx harmonic 52.960 115.450 # SOURCE3 3 0.6640 - angle_coeff @angle:ha-ce-sy harmonic 53.580 114.860 # SOURCE3 3 0.4717 - angle_coeff @angle:n2-ce-nh harmonic 71.550 124.860 # SOURCE4 83 2.0415 - angle_coeff @angle:n2-ce-os harmonic 74.520 118.130 # SOURCE4 6 0.1367 - angle_coeff @angle:n2-ce-ss harmonic 81.510 117.230 # SOURCE4 6 2.0518 - angle_coeff @angle:ne-ce-ne harmonic 68.070 123.870 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-ce-nh harmonic 71.870 112.910 # SOURCE4 12 1.1263 - angle_coeff @angle:nf-ce-nh harmonic 73.250 118.130 # SOURCE4 6 0.5842 - angle_coeff @angle:pe-ce-pe harmonic 57.690 129.790 # SOURCE3 1 0.0000 - angle_coeff @angle:py-ce-py harmonic 64.070 108.060 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-ce-sx harmonic 97.090 120.320 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-ce-sy harmonic 98.050 119.970 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cf-c3 harmonic 64.300 122.890 # SOURCE3 7 same_as_c2-ce-c3 - angle_coeff @angle:c2-cf-ca harmonic 65.160 123.080 # SOURCE3 6 same_as_c2-ce-ca - angle_coeff @angle:c2-cf-cd harmonic 65.810 122.050 # SOURCE4 23 1.7894 - angle_coeff @angle:c2-cf-cf harmonic 65.730 123.080 # SOURCE3 12 same_as_c2-ce-ce - angle_coeff @angle:c2-cf-ch harmonic 66.510 122.220 # SOURCE3 3 same_as_c2-ce-cg - angle_coeff @angle:c2-cf-ha harmonic 49.560 121.100 # SOURCE3 46 same_as_c2-ce-ha - angle_coeff @angle:c2-cf-n2 harmonic 70.340 128.700 # SOURCE3 1 same_as_c2-ce-n2 - angle_coeff @angle:c2-cf-nf harmonic 69.730 118.320 # SOURCE3 7 same_as_c2-ce-ne - angle_coeff @angle:c2-cf-p2 harmonic 61.560 118.240 # SOURCE3 1 same_as_c2-ce-p2 - angle_coeff @angle:c2-cf-pf harmonic 61.300 118.760 # SOURCE3 8 same_as_c2-ce-pe - angle_coeff @angle:c2-cf-px harmonic 60.970 119.720 # SOURCE3 6 same_as_c2-ce-px - angle_coeff @angle:c2-cf-py harmonic 61.150 122.130 # SOURCE3 5 same_as_c2-ce-py - angle_coeff @angle:c2-cf-sx harmonic 78.010 119.870 # SOURCE3 5 same_as_c2-ce-sx - angle_coeff @angle:c2-cf-sy harmonic 78.410 120.350 # SOURCE3 5 same_as_c2-ce-sy - angle_coeff @angle:c3-cf-ca harmonic 62.650 119.700 # SOURCE4 51 1.2029 - angle_coeff @angle:c3-cf-cd harmonic 63.300 118.280 # SOURCE4 17 0.8680 - angle_coeff @angle:c3-cf-ce harmonic 64.550 122.030 # SOURCE4 102 1.9728 - angle_coeff @angle:c3-cf-cf harmonic 63.520 118.010 # SOURCE4 69 0.9443 - angle_coeff @angle:c3-cf-n2 harmonic 66.670 123.650 # SOURCE4 5 1.9155 - angle_coeff @angle:ca-cf-ca harmonic 64.500 115.530 # SOURCE4 12 0.5692 - angle_coeff @angle:ca-cf-cc harmonic 62.810 130.800 # SOURCE4 12 1.2696 - angle_coeff @angle:ca-cf-cd harmonic 64.490 116.650 # SOURCE4 5 0.8685 - angle_coeff @angle:ca-cf-ce harmonic 64.050 127.440 # SOURCE4 186 1.8735 - angle_coeff @angle:ca-cf-ha harmonic 47.060 115.210 # SOURCE4 135 0.9402 - angle_coeff @angle:ca-cf-n2 harmonic 68.510 120.720 # SOURCE3 1 same_as_ca-ce-n2 - angle_coeff @angle:ca-cf-ne harmonic 67.710 122.810 # SOURCE4 11 2.3913 - angle_coeff @angle:ca-cf-oh harmonic 69.220 115.690 # SOURCE4 6 0.8381 - angle_coeff @angle:c-cf-c2 harmonic 65.820 120.420 # SOURCE3 13 same_as_c-ce-c2 - angle_coeff @angle:c-cf-c3 harmonic 62.670 119.470 # SOURCE4 19 1.2665 - angle_coeff @angle:c-cf-c harmonic 63.510 118.850 # SOURCE3 1 same_as_c-ce-c - angle_coeff @angle:c-cf-cc harmonic 63.930 126.070 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-cf-cf harmonic 64.530 126.040 # SOURCE4 6 1.0648 - angle_coeff @angle:c-cf-cd harmonic 64.140 117.760 # SOURCE4 10 1.2451 - angle_coeff @angle:c-cf-ce harmonic 64.260 126.410 # SOURCE3 2 same_as_c-ce-cf - angle_coeff @angle:cc-cf-ha harmonic 50.290 114.810 # SOURCE4 16 0.9788 - angle_coeff @angle:cd-cf-ce harmonic 64.650 126.530 # SOURCE4 49 2.0998 - angle_coeff @angle:cd-cf-ha harmonic 47.360 115.570 # SOURCE4 47 0.8973 - angle_coeff @angle:cd-cf-n2 harmonic 69.140 120.020 # SOURCE4 17 2.4566 - angle_coeff @angle:ce-cf-cf harmonic 65.420 124.330 # SOURCE4 175 1.6942 - angle_coeff @angle:ce-cf-ch harmonic 66.150 123.630 # SOURCE4 20 1.3910 - angle_coeff @angle:ce-cf-ha harmonic 50.240 117.980 # SOURCE4 356 1.4772 - angle_coeff @angle:ce-cf-n harmonic 72.320 108.630 # SOURCE4 10 1.2271 - angle_coeff @angle:ce-cf-oh harmonic 71.100 121.930 # SOURCE4 12 1.6250 - angle_coeff @angle:cf-cf-cf harmonic 64.550 118.740 # SOURCE3 1 same_as_ce-ce-ce - angle_coeff @angle:cf-cf-h4 harmonic 47.050 117.940 # SOURCE4 9 0.8559 - angle_coeff @angle:cf-cf-ha harmonic 47.500 115.900 # SOURCE3 12 0.4670 - angle_coeff @angle:cf-cf-n1 harmonic 66.650 127.150 # SOURCE3 2 2.1936 - angle_coeff @angle:cf-cf-n2 harmonic 69.760 118.660 # SOURCE4 11 1.2238 - angle_coeff @angle:c-cf-ha harmonic 46.590 117.260 # SOURCE3 11 2.7158 - angle_coeff @angle:ch-cf-ch harmonic 66.000 116.750 # SOURCE3 1 same_as_cg-ce-cg - angle_coeff @angle:ch-cf-ha harmonic 47.950 116.400 # SOURCE4 6 0.3381 - angle_coeff @angle:ch-cf-n1 harmonic 69.330 119.500 # SOURCE2 1 same_as_cg-ce-n1 - angle_coeff @angle:c-cf-n2 harmonic 70.160 114.880 # SOURCE4 5 1.3647 - angle_coeff @angle:c-cf-n harmonic 66.600 116.790 # SOURCE4 8 0.8255 - angle_coeff @angle:c-cf-nh harmonic 65.940 122.760 # SOURCE3 1 same_as_c-ce-nh - angle_coeff @angle:f-c-f harmonic 72.220 107.350 # SOURCE2 2 0.2500 - angle_coeff @angle:h4-cf-n2 harmonic 52.210 122.140 # SOURCE4 11 0.9297 - angle_coeff @angle:h4-cf-ne harmonic 52.280 120.210 # SOURCE4 6 0.8104 - angle_coeff @angle:ha-cf-n1 harmonic 52.480 115.960 # SOURCE3 2 3.5425 - angle_coeff @angle:ha-cf-n2 harmonic 52.850 119.510 # SOURCE3 2 same_as_ha-ce-n2 - angle_coeff @angle:ha-cf-nf harmonic 49.160 118.590 # SOURCE3 5 same_as_ha-ce-ne - angle_coeff @angle:ha-cf-nh harmonic 50.850 114.990 # SOURCE3 1 same_as_ha-ce-nh - angle_coeff @angle:ha-cf-p2 harmonic 40.610 120.110 # SOURCE3 1 same_as_ha-ce-p2 - angle_coeff @angle:ha-cf-pf harmonic 40.640 119.330 # SOURCE3 6 same_as_ha-ce-pe - angle_coeff @angle:ha-cf-px harmonic 40.810 117.900 # SOURCE3 6 same_as_ha-ce-px - angle_coeff @angle:ha-cf-py harmonic 41.340 118.720 # SOURCE3 3 same_as_ha-ce-py - angle_coeff @angle:ha-cf-sx harmonic 52.960 115.450 # SOURCE3 3 same_as_ha-ce-sx - angle_coeff @angle:ha-cf-sy harmonic 53.580 114.860 # SOURCE3 3 same_as_ha-ce-sy - angle_coeff @angle:n2-cf-nh harmonic 71.540 125.890 # SOURCE4 9 1.5587 - angle_coeff @angle:nf-cf-nf harmonic 68.070 123.870 # SOURCE3 1 same_as_ne-ce-ne - angle_coeff @angle:f-c-o harmonic 73.210 123.440 # SOURCE3 1 - angle_coeff @angle:pf-cf-pf harmonic 57.690 129.790 # SOURCE3 1 same_as_pe-ce-pe - angle_coeff @angle:py-cf-py harmonic 64.070 108.060 # SOURCE3 1 same_as_py-ce-py - angle_coeff @angle:f-c-s harmonic 80.250 124.000 # SOURCE2 1 0.0000 - angle_coeff @angle:sx-cf-sx harmonic 97.090 120.320 # SOURCE3 1 same_as_sx-ce-sx - angle_coeff @angle:sy-cf-sy harmonic 98.050 119.970 # SOURCE3 1 same_as_sy-ce-sy - angle_coeff @angle:c1-cg-ca harmonic 56.530 179.460 # SOURCE4 17 0.3461 - angle_coeff @angle:c1-cg-cc harmonic 56.970 178.600 # SOURCE4 6 0.3822 - angle_coeff @angle:c1-cg-ce harmonic 56.960 178.000 # SOURCE4 6 0.4324 - angle_coeff @angle:c1-cg-cg harmonic 58.180 179.660 # SOURCE4 16 0.1241 - angle_coeff @angle:c1-cg-ne harmonic 62.730 170.020 # SOURCE3 4 1.1724 - angle_coeff @angle:c1-cg-pe harmonic 56.730 173.290 # SOURCE3 11 4.9305 - angle_coeff @angle:ca-cg-ch harmonic 56.940 179.490 # SOURCE4 5 0.3022 - angle_coeff @angle:ca-cg-n1 harmonic 58.930 179.420 # SOURCE4 102 0.6923 - angle_coeff @angle:c-cg-c1 harmonic 56.190 179.140 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-cg-n1 harmonic 59.440 178.460 # SOURCE4 24 0.7137 - angle_coeff @angle:ce-cg-ch harmonic 57.380 177.980 # SOURCE4 9 0.4223 - angle_coeff @angle:ce-cg-n1 harmonic 59.410 177.890 # SOURCE4 45 1.1337 - angle_coeff @angle:n1-cg-ne harmonic 65.040 174.070 # SOURCE4 14 1.2208 - angle_coeff @angle:h4-c-o harmonic 54.280 120.930 # SOURCE4 129 0.5769 - angle_coeff @angle:h5-c-n harmonic 52.390 112.190 # SOURCE4 33 0.4220 - angle_coeff @angle:h5-c-o harmonic 53.890 123.260 # SOURCE4 38 0.4806 - angle_coeff @angle:ha-c-ha harmonic 37.860 115.610 # SOURCE3 4 0.0458 - angle_coeff @angle:ha-c-i harmonic 36.710 110.580 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-c-n harmonic 52.400 112.370 # SOURCE3 4 0.6424 - angle_coeff @angle:ha-c-o harmonic 54.270 121.940 # SOURCE3 51 2.3235 - angle_coeff @angle:ha-c-oh harmonic 53.970 111.820 # SOURCE3 4 1.9375 - angle_coeff @angle:ha-c-os harmonic 53.240 110.340 # SOURCE3 8 1.9344 - angle_coeff @angle:ha-c-s harmonic 56.030 119.560 # SOURCE3 3 0.7586 - angle_coeff @angle:c1-ch-ca harmonic 56.450 180.000 # SOURCE3 2 same_as_c1-cg-ca - angle_coeff @angle:c1-ch-cf harmonic 56.900 178.320 # SOURCE3 1 same_as_c1-cg-ce - angle_coeff @angle:c1-ch-ch harmonic 58.120 180.000 # SOURCE3 2 same_as_c1-cg-cg - angle_coeff @angle:c1-ch-nf harmonic 62.730 170.020 # SOURCE3 4 same_as_c1-cg-ne - angle_coeff @angle:c1-ch-pf harmonic 56.730 173.290 # SOURCE3 11 same_as_c1-cg-pe - angle_coeff @angle:ca-ch-cg harmonic 56.900 179.740 # SOURCE4 8 0.2890 - angle_coeff @angle:ca-ch-n1 harmonic 58.830 180.000 # SOURCE3 1 same_as_ca-cg-n1 - angle_coeff @angle:c-ch-c1 harmonic 56.190 179.140 # SOURCE3 2 same_as_c-cg-c1 - angle_coeff @angle:cd-ch-n1 harmonic 59.410 178.620 # SOURCE4 26 0.2919 - angle_coeff @angle:cf-ch-cg harmonic 57.400 177.900 # SOURCE4 8 0.4883 - angle_coeff @angle:cf-ch-n1 harmonic 59.370 178.120 # SOURCE4 22 1.5200 - angle_coeff @angle:cg-ch-ch harmonic 58.680 179.670 # SOURCE4 7 0.1439 - angle_coeff @angle:n1-ch-nf harmonic 64.660 176.170 # SOURCE2 3 same_as_n1-cg-ne - angle_coeff @angle:i-c-i harmonic 59.790 116.450 # SOURCE3 1 0.0000 - angle_coeff @angle:i-c-o harmonic 55.510 122.020 # SOURCE3 4 1.2961 - angle_coeff @angle:f-cl-f harmonic 50.000 87.500 # SOURCE2 1 estimated_force_constant - angle_coeff @angle:n2-c-n2 harmonic 71.830 110.310 # SOURCE3 1 - angle_coeff @angle:n2-c-o harmonic 73.020 122.500 # SOURCE3 1 - angle_coeff @angle:n4-c-n4 harmonic 64.710 114.640 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-c-o harmonic 69.580 118.830 # SOURCE3 4 3.8516 - angle_coeff @angle:nc-c-o harmonic 74.050 123.980 # SOURCE4 66 0.9502 - angle_coeff @angle:nd-c-o harmonic 73.720 121.760 # SOURCE4 55 1.1138 - angle_coeff @angle:ne-c-ne harmonic 73.220 110.310 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-c-o harmonic 72.940 126.030 # SOURCE4 39 0.9885 - angle_coeff @angle:nf-c-nf harmonic 73.070 110.310 # SOURCE3 1 same_as_ne-c-ne - angle_coeff @angle:nf-c-o harmonic 73.320 124.390 # SOURCE3 3 same_as_ne-c-o - angle_coeff @angle:n-c-n harmonic 74.800 113.380 # SOURCE4 635 1.4358 - angle_coeff @angle:n-c-nc harmonic 72.690 117.050 # SOURCE4 54 0.7020 - angle_coeff @angle:n-c-nd harmonic 71.900 117.060 # SOURCE4 23 0.9856 - angle_coeff @angle:n-c-ne harmonic 74.440 110.370 # SOURCE4 10 1.7492 - angle_coeff @angle:n-c-o harmonic 75.830 122.030 # SOURCE3 221 2.3565 - angle_coeff @angle:n-c-oh harmonic 76.220 113.630 # SOURCE4 5 1.1209 - angle_coeff @angle:no-c-no harmonic 66.540 109.280 # SOURCE3 1 - angle_coeff @angle:no-c-o harmonic 67.950 125.360 # SOURCE3 1 - angle_coeff @angle:n-c-os harmonic 76.680 109.280 # SOURCE4 318 0.8749 - angle_coeff @angle:n-c-s harmonic 83.180 123.880 # SOURCE3 5 1.2935 - angle_coeff @angle:n-c-sh harmonic 83.030 112.610 # SOURCE4 8 1.2601 - angle_coeff @angle:n-c-ss harmonic 84.610 110.420 # SOURCE4 59 1.5507 - angle_coeff @angle:oh-c-oh harmonic 78.910 110.560 # SOURCE3 2 0.5498 - angle_coeff @angle:oh-c-s harmonic 84.340 123.440 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c-o harmonic 78.170 130.380 # SOURCE4 429 1.0315 - angle_coeff @angle:o-c-oh harmonic 77.380 122.880 # SOURCE3 33 2.1896 - angle_coeff @angle:o-c-os harmonic 75.930 123.330 # SOURCE4 1708 1.0632 - angle_coeff @angle:o-c-p2 harmonic 59.770 123.100 # SOURCE3 1 - angle_coeff @angle:o-c-p3 harmonic 60.900 120.790 # SOURCE3 1 - angle_coeff @angle:o-c-p5 harmonic 60.850 121.200 # SOURCE4 8 1.2117 - angle_coeff @angle:o-c-pe harmonic 59.440 123.020 # SOURCE3 3 0.1404 - angle_coeff @angle:o-c-pf harmonic 59.440 123.020 # SOURCE3 3 same_as_o-c-pe - angle_coeff @angle:o-c-px harmonic 60.640 119.100 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c-py harmonic 61.200 121.710 # SOURCE4 5 0.3133 - angle_coeff @angle:o-c-s4 harmonic 77.510 121.150 # SOURCE3 1 - angle_coeff @angle:o-c-s6 harmonic 78.060 119.450 # SOURCE3 1 - angle_coeff @angle:o-c-s harmonic 86.330 120.440 # SOURCE3 2 0.0000 - angle_coeff @angle:o-c-sh harmonic 81.240 121.410 # SOURCE3 4 1.4052 - angle_coeff @angle:os-c-os harmonic 76.450 111.380 # SOURCE4 12 0.8309 - angle_coeff @angle:o-c-ss harmonic 81.780 122.290 # SOURCE3 7 1.9240 - angle_coeff @angle:os-c-s harmonic 83.310 125.030 # SOURCE4 18 0.9978 - angle_coeff @angle:os-c-ss harmonic 83.910 113.630 # SOURCE4 5 0.7367 - angle_coeff @angle:o-c-sx harmonic 76.880 121.150 # SOURCE3 5 3.6452 - angle_coeff @angle:o-c-sy harmonic 78.310 119.320 # SOURCE3 5 2.4495 - angle_coeff @angle:p2-c-p2 harmonic 58.960 113.750 # SOURCE3 1 - angle_coeff @angle:p3-c-p3 harmonic 58.400 118.040 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-c-py harmonic 67.140 90.080 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c-p5 harmonic 57.080 123.760 # SOURCE3 1 - angle_coeff @angle:ca-cp-ca harmonic 67.250 118.330 # SOURCE4 521 0.6228 - angle_coeff @angle:ca-cp-cp harmonic 64.140 121.140 # SOURCE4 979 1.4462 - angle_coeff @angle:ca-cp-na harmonic 68.850 119.430 # SOURCE4 21 0.6591 - angle_coeff @angle:ca-cp-nb harmonic 69.270 121.650 # SOURCE4 63 0.6564 - angle_coeff @angle:cp-cp-cp harmonic 72.200 90.000 # SOURCE3 4 0.0000 - angle_coeff @angle:cp-cp-cq harmonic 62.640 124.480 # SOURCE4 5 1.9038 - angle_coeff @angle:cp-cp-nb harmonic 68.050 116.600 # SOURCE4 88 1.1887 - angle_coeff @angle:pe-c-pe harmonic 58.620 113.770 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-c-pf harmonic 58.620 113.770 # SOURCE3 1 same_as_pe-c-pe - angle_coeff @angle:nb-cp-nb harmonic 71.310 125.720 # SOURCE4 5 0.6674 - angle_coeff @angle:py-c-py harmonic 57.520 123.800 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-cq-ca harmonic 67.000 118.240 # SOURCE4 5 0.2181 - angle_coeff @angle:ca-cq-cq harmonic 64.220 120.410 # SOURCE4 12 1.4029 - angle_coeff @angle:ca-cq-nb harmonic 69.270 121.650 # SOURCE4 63 same as ca-cp-nb - angle_coeff @angle:cp-cq-cq harmonic 62.640 124.470 # SOURCE4 5 1.0864 - angle_coeff @angle:cq-cq-cq harmonic 72.200 90.000 # SOURCE3 4 0.0000 - angle_coeff @angle:cq-cq-nb harmonic 68.050 116.600 # SOURCE4 88 same as cp-cp-nb - angle_coeff @angle:s4-c-s4 harmonic 98.110 108.810 # SOURCE3 1 - angle_coeff @angle:s6-c-s6 harmonic 95.130 115.750 # SOURCE3 1 - angle_coeff @angle:sh-c-sh harmonic 100.060 115.330 # SOURCE3 1 0.0000 - angle_coeff @angle:s-c-s harmonic 104.130 120.400 # SOURCE3 2 1.2766 - angle_coeff @angle:s-c-sh harmonic 99.770 122.760 # SOURCE4 11 1.5734 - angle_coeff @angle:s-c-ss harmonic 99.130 125.900 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-c-ss harmonic 102.180 113.000 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-c-sx harmonic 97.340 108.800 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-c-sy harmonic 95.370 115.780 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cu-cx harmonic 58.560 148.210 # SOURCE4 6 1.8305 - angle_coeff @angle:c-cu-cu harmonic 94.970 62.600 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cu-cx harmonic 100.970 50.800 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cu-ha harmonic 46.110 147.730 # SOURCE2 3 2.0950 - angle_coeff @angle:cv-cv-cy harmonic 73.280 94.170 # SOURCE3 2 0.0000 - angle_coeff @angle:cv-cv-ha harmonic 47.300 133.700 # SOURCE3 2 0.0000 - angle_coeff @angle:cx-cv-cx harmonic 84.660 63.900 # SOURCE2 1 0.0000 - angle_coeff @angle:cy-cv-ha harmonic 42.890 132.140 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-cx-cx harmonic 63.100 120.660 # SOURCE4 9 0.9067 - angle_coeff @angle:c2-cx-cx harmonic 62.330 120.540 # SOURCE4 51 2.2377 - angle_coeff @angle:c2-cx-h1 harmonic 46.630 115.780 # SOURCE4 8 0.2332 - angle_coeff @angle:c2-cx-hc harmonic 46.770 115.100 # SOURCE4 12 0.7463 - angle_coeff @angle:c2-cx-os harmonic 67.140 116.170 # SOURCE4 14 1.2782 - angle_coeff @angle:c3-cx-c3 harmonic 63.000 114.480 # SOURCE4 46 1.9627 - angle_coeff @angle:c3-cx-cx harmonic 61.820 120.060 # SOURCE4 448 2.1467 - angle_coeff @angle:c3-cx-h1 harmonic 45.870 115.420 # SOURCE4 89 1.1096 - angle_coeff @angle:c3-cx-hc harmonic 46.120 114.160 # SOURCE4 85 1.1118 - angle_coeff @angle:c3-cx-n3 harmonic 64.310 118.500 # SOURCE4 17 2.4897 - angle_coeff @angle:c3-cx-os harmonic 66.570 115.500 # SOURCE4 161 1.3016 - angle_coeff @angle:ca-cx-cx harmonic 61.860 122.180 # SOURCE4 65 1.6898 - angle_coeff @angle:ca-cx-h1 harmonic 46.810 114.570 # SOURCE4 7 0.6498 - angle_coeff @angle:ca-cx-hc harmonic 47.050 113.410 # SOURCE4 18 0.7843 - angle_coeff @angle:ca-cx-oh harmonic 69.250 112.930 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-cx-os harmonic 66.420 118.500 # SOURCE4 6 0.7514 - angle_coeff @angle:c-cx-c3 harmonic 62.910 116.930 # SOURCE4 18 1.8253 - angle_coeff @angle:cc-cx-cx harmonic 63.040 118.970 # SOURCE4 30 0.7725 - angle_coeff @angle:cc-cx-hc harmonic 47.440 113.840 # SOURCE4 15 0.6682 - angle_coeff @angle:c-cx-cx harmonic 62.960 117.960 # SOURCE4 147 1.8483 - angle_coeff @angle:cd-cx-cx harmonic 62.450 120.460 # SOURCE4 9 0.8796 - angle_coeff @angle:c-cx-h1 harmonic 46.270 117.250 # SOURCE4 24 0.7935 - angle_coeff @angle:c-cx-hc harmonic 46.420 116.530 # SOURCE4 36 1.2830 - angle_coeff @angle:cl-cx-cl harmonic 62.910 114.200 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-cx-cx harmonic 60.790 120.100 # SOURCE4 15 0.5917 - angle_coeff @angle:cl-cx-h1 harmonic 43.410 111.430 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-cx-hc harmonic 42.580 115.800 # SOURCE2 1 0.0000 - angle_coeff @angle:c-cx-os harmonic 67.250 115.590 # SOURCE4 36 0.8227 - angle_coeff @angle:cu-cx-cu harmonic 91.530 54.600 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cx-cx harmonic 88.720 58.500 # SOURCE4 7 0.1333 - angle_coeff @angle:cu-cx-hc harmonic 45.490 118.090 # SOURCE4 7 1.0126 - angle_coeff @angle:cx-cx-cx harmonic 87.900 60.000 # SOURCE4 681 0.6259 - angle_coeff @angle:cx-cx-cy harmonic 67.540 100.530 # SOURCE3 4 0.0000 - angle_coeff @angle:cx-cx-f harmonic 64.530 117.930 # SOURCE4 7 1.1613 - angle_coeff @angle:cx-cx-h1 harmonic 45.450 119.660 # SOURCE3 12 0.4529 - angle_coeff @angle:cx-cx-hc harmonic 45.790 117.920 # SOURCE3 92 1.1927 - angle_coeff @angle:cx-cx-hx harmonic 45.470 119.620 # SOURCE4 9 0.1118 - angle_coeff @angle:cx-cx-n3 harmonic 91.170 59.590 # SOURCE4 154 0.3104 - angle_coeff @angle:cx-cx-na harmonic 62.940 125.850 # SOURCE4 16 2.0385 - angle_coeff @angle:cx-cx-nh harmonic 92.030 59.150 # SOURCE4 116 0.6758 - angle_coeff @angle:cx-cx-os harmonic 93.610 59.070 # SOURCE4 306 0.5253 - angle_coeff @angle:cy-cx-hc harmonic 43.980 125.430 # SOURCE3 2 0.0000 - angle_coeff @angle:f-cx-f harmonic 70.610 106.900 # SOURCE2 2 1.4000 - angle_coeff @angle:f-cx-h1 harmonic 50.350 111.680 # SOURCE3 1 0.0000 - angle_coeff @angle:f-cx-hc harmonic 50.220 112.300 # SOURCE2 1 0.0000 - angle_coeff @angle:h1-cx-h1 harmonic 38.380 115.450 # SOURCE4 230 0.3302 - angle_coeff @angle:h1-cx-n3 harmonic 47.970 116.430 # SOURCE4 173 1.4531 - angle_coeff @angle:h1-cx-n harmonic 49.060 115.420 # SOURCE4 12 1.0443 - angle_coeff @angle:h1-cx-na harmonic 49.960 108.670 # SOURCE4 8 1.6134 - angle_coeff @angle:h1-cx-nh harmonic 48.500 116.320 # SOURCE4 151 1.0310 - angle_coeff @angle:h1-cx-os harmonic 50.010 115.170 # SOURCE3 8 0.0226 - angle_coeff @angle:h2-cx-h2 harmonic 37.870 119.430 # SOURCE3 1 0.0000 - angle_coeff @angle:h2-cx-n2 harmonic 47.550 117.180 # SOURCE3 4 0.0000 - angle_coeff @angle:hc-cx-hc harmonic 38.580 114.470 # SOURCE3 19 0.3295 - angle_coeff @angle:hc-cx-os harmonic 50.250 114.100 # SOURCE2 1 0.0000 - angle_coeff @angle:hx-cx-n4 harmonic 47.620 114.470 # SOURCE4 8 0.1059 - angle_coeff @angle:n2-cx-n2 harmonic 102.060 50.160 # SOURCE3 1 0.0000 - angle_coeff @angle:n-cx-oh harmonic 70.160 119.750 # SOURCE3 2 0.0000 - angle_coeff @angle:n-cx-os harmonic 92.710 65.980 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-cx-oh harmonic 76.670 107.850 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-cx-os harmonic 71.640 118.120 # SOURCE3 4 1.3581 - angle_coeff @angle:os-cx-os harmonic 70.900 115.840 # SOURCE4 7 2.0760 - angle_coeff @angle:c2-cy-cy harmonic 66.570 100.400 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-cy-c3 harmonic 63.190 111.580 # SOURCE4 15 1.0060 - angle_coeff @angle:c3-cy-cy harmonic 60.760 118.700 # SOURCE4 293 1.8510 - angle_coeff @angle:c3-cy-h1 harmonic 46.160 111.770 # SOURCE4 119 0.4412 - angle_coeff @angle:c3-cy-hc harmonic 46.210 111.550 # SOURCE3 5 0.6276 - angle_coeff @angle:c3-cy-n3 harmonic 65.280 112.920 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-cy-n harmonic 68.320 104.050 # SOURCE4 122 0.5745 - angle_coeff @angle:c3-cy-os harmonic 66.990 111.960 # SOURCE4 11 1.0668 - angle_coeff @angle:c-cy-c3 harmonic 61.780 116.720 # SOURCE4 129 0.5236 - angle_coeff @angle:cc-cy-cy harmonic 60.440 121.790 # SOURCE4 6 0.2155 - angle_coeff @angle:c-cy-cy harmonic 71.810 84.990 # SOURCE4 263 0.6952 - angle_coeff @angle:cd-cy-cy harmonic 60.650 120.880 # SOURCE4 13 0.5333 - angle_coeff @angle:ce-cy-h2 harmonic 45.500 117.250 # SOURCE4 17 0.5351 - angle_coeff @angle:ce-cy-n harmonic 74.690 88.020 # SOURCE4 14 0.1416 - angle_coeff @angle:ce-cy-ss harmonic 74.010 121.330 # SOURCE4 13 0.1599 - angle_coeff @angle:c-cy-h1 harmonic 45.890 113.100 # SOURCE4 71 0.7655 - angle_coeff @angle:c-cy-hc harmonic 45.750 113.850 # SOURCE3 8 0.2067 - angle_coeff @angle:cl-cy-cy harmonic 61.910 112.000 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-cy-h1 harmonic 44.060 106.590 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-cy-hc harmonic 42.600 114.000 # SOURCE2 1 0.0000 - angle_coeff @angle:c-cy-n harmonic 64.320 117.390 # SOURCE4 70 1.0742 - angle_coeff @angle:c-cy-os harmonic 66.270 114.420 # SOURCE4 6 1.2052 - angle_coeff @angle:cv-cy-cy harmonic 71.460 86.670 # SOURCE4 6 1.1600 - angle_coeff @angle:cv-cy-hc harmonic 46.060 114.470 # SOURCE4 7 0.4307 - angle_coeff @angle:cx-cy-cy harmonic 66.080 101.230 # SOURCE3 4 0.0000 - angle_coeff @angle:cx-cy-hc harmonic 45.250 118.300 # SOURCE2 3 5.7799 - angle_coeff @angle:cy-cy-cy harmonic 70.160 87.610 # SOURCE3 32 1.5407 - angle_coeff @angle:cy-cy-f harmonic 64.550 112.870 # SOURCE4 13 1.6772 - angle_coeff @angle:cy-cy-h1 harmonic 44.870 114.840 # SOURCE3 20 2.5651 - angle_coeff @angle:cy-cy-h2 harmonic 44.510 116.770 # SOURCE4 83 0.8683 - angle_coeff @angle:cy-cy-hc harmonic 44.820 115.140 # SOURCE3 114 0.8364 - angle_coeff @angle:cy-cy-n3 harmonic 73.470 87.580 # SOURCE3 4 0.6135 - angle_coeff @angle:cy-cy-n harmonic 65.220 112.130 # SOURCE3 31 2.0700 - angle_coeff @angle:cy-cy-na harmonic 63.370 119.700 # SOURCE4 9 0.3333 - angle_coeff @angle:cy-cy-oh harmonic 66.000 114.190 # SOURCE3 4 0.0000 - angle_coeff @angle:cy-cy-os harmonic 66.410 111.770 # SOURCE4 18 2.1334 - angle_coeff @angle:cy-cy-s6 harmonic 74.590 117.460 # SOURCE4 7 1.2423 - angle_coeff @angle:cy-cy-ss harmonic 74.450 118.180 # SOURCE4 55 0.9860 - angle_coeff @angle:h1-cy-h1 harmonic 39.010 109.720 # SOURCE3 6 0.8087 - angle_coeff @angle:h1-cy-n3 harmonic 48.210 113.360 # SOURCE3 6 1.4509 - angle_coeff @angle:h1-cy-n harmonic 49.100 111.180 # SOURCE4 141 0.5848 - angle_coeff @angle:h1-cy-oh harmonic 50.890 111.490 # SOURCE3 2 0.0000 - angle_coeff @angle:h1-cy-os harmonic 50.530 110.940 # SOURCE3 8 0.6522 - angle_coeff @angle:h1-cy-s6 harmonic 51.950 112.570 # SOURCE4 5 1.2943 - angle_coeff @angle:h2-cy-n harmonic 48.420 114.440 # SOURCE4 88 0.7114 - angle_coeff @angle:h2-cy-os harmonic 50.970 109.190 # SOURCE4 6 0.4162 - angle_coeff @angle:h2-cy-s6 harmonic 53.300 106.850 # SOURCE4 6 0.3975 - angle_coeff @angle:h2-cy-ss harmonic 52.700 109.730 # SOURCE4 92 0.7424 - angle_coeff @angle:hc-cy-hc harmonic 39.240 109.040 # SOURCE3 28 0.5962 - angle_coeff @angle:n-cy-os harmonic 71.620 107.500 # SOURCE4 9 2.3773 - angle_coeff @angle:n-cy-s6 harmonic 82.570 103.450 # SOURCE4 6 0.7197 - angle_coeff @angle:n-cy-ss harmonic 82.030 105.120 # SOURCE4 69 0.3987 - angle_coeff @angle:nh-cz-nh harmonic 72.970 120.170 # SOURCE4 26 0.3964 - angle_coeff @angle:br-n1-c1 harmonic 51.100 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c1 harmonic 64.910 179.920 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c2 harmonic 60.250 177.730 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c3 harmonic 54.830 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ca harmonic 56.970 179.990 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-cl harmonic 53.870 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-f harmonic 55.860 179.960 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-hn harmonic 45.620 179.980 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-i harmonic 46.230 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n1 harmonic 66.890 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n2 harmonic 65.700 171.560 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n3 harmonic 60.690 175.590 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n4 harmonic 59.680 179.690 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-na harmonic 59.950 180.000 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-nh harmonic 60.880 176.350 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-o harmonic 62.620 179.950 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-oh harmonic 62.880 174.310 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-os harmonic 62.150 176.610 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p2 harmonic 53.810 172.830 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p3 harmonic 54.260 173.510 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p4 harmonic 53.620 173.640 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p5 harmonic 56.480 177.280 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s2 harmonic 76.360 178.110 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s4 harmonic 69.870 169.600 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s harmonic 67.470 179.990 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s6 harmonic 78.230 175.920 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-sh harmonic 70.520 174.250 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ss harmonic 70.160 176.060 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-n1 harmonic 61.580 180.000 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-o harmonic 73.090 116.940 # SOURCE3 2 0.0060 - angle_coeff @angle:c2-n1-s harmonic 81.900 118.000 # SOURCE3 2 0.0121 - angle_coeff @angle:c3-n1-n1 harmonic 56.300 180.000 # HF/6-31G* 1 - angle_coeff @angle:ca-n1-n1 harmonic 58.540 180.000 # HF/6-31G* 1 - angle_coeff @angle:ce-n1-o harmonic 71.350 122.400 # SOURCE3 1 same_as_cf-n1-o - angle_coeff @angle:ce-n1-s harmonic 82.090 117.340 # SOURCE3 1 same_as_cf-n1-s - angle_coeff @angle:cf-n1-o harmonic 71.060 122.400 # SOURCE3 1 0.0000 - angle_coeff @angle:cf-n1-s harmonic 81.960 117.340 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n1-n1 harmonic 55.230 179.940 # HF/6-31G* 1 - angle_coeff @angle:f-n1-n1 harmonic 57.390 179.930 # HF/6-31G* 1 - angle_coeff @angle:hn-n1-n1 harmonic 47.140 179.910 # HF/6-31G* 1 - angle_coeff @angle:i-n1-n1 harmonic 47.260 179.940 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n1 harmonic 68.970 179.970 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n2 harmonic 67.650 171.570 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n3 harmonic 62.490 175.090 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n4 harmonic 61.310 179.910 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-na harmonic 61.630 179.970 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-nh harmonic 62.660 176.000 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-o harmonic 64.430 179.940 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-oh harmonic 64.780 173.770 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-os harmonic 64.010 176.120 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p2 harmonic 54.850 174.710 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p3 harmonic 55.500 174.270 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-s harmonic 69.160 180.000 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n1-sh harmonic 72.150 175.070 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-ss harmonic 72.040 175.610 # HF/6-31G* 1 - angle_coeff @angle:o-n1-p2 harmonic 66.900 116.050 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n1-s harmonic 80.340 119.930 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-br harmonic 63.890 106.600 # SOURCE3 1 - angle_coeff @angle:br-n2-c2 harmonic 59.130 112.400 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-n2 harmonic 61.080 110.420 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-o harmonic 60.100 114.470 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-p2 harmonic 63.250 111.030 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-s harmonic 78.980 115.780 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n2-c1 harmonic 74.410 121.100 # SOURCE3 1 - angle_coeff @angle:c1-n2-c3 harmonic 58.670 151.880 # SOURCE3 4 15.8282 - angle_coeff @angle:c1-n2-cl harmonic 59.530 118.800 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-n2-hn harmonic 51.470 126.500 # SOURCE2 3 7.6267 - angle_coeff @angle:c1-n2-n2 harmonic 76.750 113.400 # SOURCE3 1 - angle_coeff @angle:c1-n2-o harmonic 79.200 113.590 # SOURCE3 1 - angle_coeff @angle:c1-n2-p2 harmonic 66.970 119.570 # SOURCE3 1 - angle_coeff @angle:c1-n2-s harmonic 88.340 117.670 # SOURCE3 1 - angle_coeff @angle:c2-n2-c2 harmonic 70.760 118.180 # SOURCE3 1 - angle_coeff @angle:c2-n2-c3 harmonic 66.130 115.300 # SOURCE3 8 4.2940 - angle_coeff @angle:c2-n2-ca harmonic 69.830 119.940 # SOURCE3 1 - angle_coeff @angle:c2-n2-cl harmonic 60.950 112.640 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-f harmonic 68.300 108.140 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-hn harmonic 52.630 110.330 # SOURCE3 9 0.6498 - angle_coeff @angle:c2-n2-i harmonic 51.860 114.740 # SOURCE3 2 0.0139 - angle_coeff @angle:c2-n2-n1 harmonic 75.450 115.090 # HF/6-31G* 1 - angle_coeff @angle:c2-n2-n2 harmonic 77.940 103.590 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-n2-n3 harmonic 71.340 118.140 # SOURCE3 1 - angle_coeff @angle:c2-n2-n4 harmonic 62.390 112.220 # SOURCE3 3 0.0406 - angle_coeff @angle:c2-n2-n harmonic 70.160 117.980 # SOURCE4 11 0.9019 - angle_coeff @angle:c2-n2-na harmonic 70.350 117.580 # SOURCE3 8 1.6671 - angle_coeff @angle:c2-n2-nh harmonic 70.710 117.610 # SOURCE3 6 3.2642 - angle_coeff @angle:c2-n2-no harmonic 64.220 111.540 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-o harmonic 75.470 116.940 # SOURCE3 1 - angle_coeff @angle:c2-n2-oh harmonic 72.080 110.890 # SOURCE4 22 1.2709 - angle_coeff @angle:c2-n2-os harmonic 71.830 110.510 # SOURCE4 13 0.7888 - angle_coeff @angle:c2-n2-p2 harmonic 67.180 116.000 # SOURCE3 1 - angle_coeff @angle:c2-n2-p3 harmonic 61.270 119.300 # SOURCE3 3 2.8489 - angle_coeff @angle:c2-n2-p4 harmonic 62.640 118.770 # SOURCE3 1 - angle_coeff @angle:c2-n2-s4 harmonic 86.210 112.290 # SOURCE3 1 - angle_coeff @angle:c2-n2-s6 harmonic 87.140 116.240 # SOURCE3 1 - angle_coeff @angle:c2-n2-s harmonic 86.900 118.000 # SOURCE3 1 - angle_coeff @angle:c2-n2-sh harmonic 79.840 115.480 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-ss harmonic 82.230 118.040 # SOURCE3 4 2.2804 - angle_coeff @angle:c3-n2-c3 harmonic 63.760 110.700 # SOURCE3 1 - angle_coeff @angle:c3-n2-ca harmonic 65.970 114.950 # SOURCE4 5 0.9744 - angle_coeff @angle:c3-n2-ce harmonic 65.370 118.520 # SOURCE4 113 1.6475 - angle_coeff @angle:c3-n2-cf harmonic 65.320 118.690 # SOURCE4 10 1.2155 - angle_coeff @angle:c3-n2-hn harmonic 45.180 118.400 # SOURCE3 1 - angle_coeff @angle:c3-n2-n1 harmonic 68.640 116.200 # SOURCE4 12 0.5407 - angle_coeff @angle:c3-n2-n2 harmonic 69.290 111.180 # SOURCE3 7 0.4349 - angle_coeff @angle:c3-n2-nh harmonic 68.080 109.990 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n2-o harmonic 70.290 112.400 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-n2-p2 harmonic 64.870 114.210 # SOURCE3 2 2.2772 - angle_coeff @angle:c3-n2-s6 harmonic 83.890 113.840 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n2-s harmonic 83.150 116.720 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-n2-ca harmonic 71.790 112.200 # SOURCE3 1 - angle_coeff @angle:ca-n2-hn harmonic 50.010 120.000 # SOURCE3 1 - angle_coeff @angle:ca-n2-n2 harmonic 74.000 113.530 # SOURCE3 1 - angle_coeff @angle:ca-n2-o harmonic 75.260 116.000 # SOURCE2 1 0.0000 - angle_coeff @angle:ca-n2-p2 harmonic 66.400 118.110 # SOURCE3 1 - angle_coeff @angle:ca-n2-s harmonic 85.850 120.110 # SOURCE3 1 - angle_coeff @angle:c-n2-c2 harmonic 66.220 120.970 # SOURCE3 1 - angle_coeff @angle:c-n2-c harmonic 62.710 123.800 # SOURCE3 1 - angle_coeff @angle:c-n2-ca harmonic 66.050 120.500 # SOURCE3 1 - angle_coeff @angle:cc-n2-cl harmonic 60.100 115.790 # SOURCE3 1 same_as_cd-n2-cl - angle_coeff @angle:cc-n2-hn harmonic 52.300 111.140 # SOURCE4 12 0.8109 - angle_coeff @angle:cc-n2-na harmonic 72.990 108.920 # SOURCE4 9 1.6245 - angle_coeff @angle:cc-n2-nh harmonic 70.350 118.470 # SOURCE4 6 1.7995 - angle_coeff @angle:cd-n2-cl harmonic 60.110 115.790 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n2-hn harmonic 52.630 110.090 # SOURCE4 8 0.6980 - angle_coeff @angle:ce-n2-hn harmonic 52.730 111.120 # SOURCE4 68 0.2440 - angle_coeff @angle:ce-n2-n harmonic 70.330 118.090 # SOURCE4 92 1.1048 - angle_coeff @angle:ce-n2-nh harmonic 70.640 118.550 # SOURCE4 52 1.1425 - angle_coeff @angle:ce-n2-o harmonic 77.370 112.160 # SOURCE3 1 - angle_coeff @angle:ce-n2-oh harmonic 71.450 113.480 # SOURCE4 36 1.7049 - angle_coeff @angle:ce-n2-os harmonic 71.290 112.780 # SOURCE4 33 0.8683 - angle_coeff @angle:ce-n2-s harmonic 87.710 116.280 # SOURCE3 1 - angle_coeff @angle:cf-n2-hn harmonic 53.860 106.500 # SOURCE3 1 same_as_ce-n2-hn - angle_coeff @angle:cf-n2-n harmonic 70.490 117.550 # SOURCE4 9 0.7822 - angle_coeff @angle:cf-n2-nh harmonic 70.490 119.080 # SOURCE3 2 same_as_ce-n2-nh - angle_coeff @angle:cf-n2-o harmonic 77.370 112.160 # SOURCE3 1 same_as_ce-n2-o - angle_coeff @angle:cf-n2-oh harmonic 72.610 109.870 # SOURCE3 1 same_as_ce-n2-oh - angle_coeff @angle:cf-n2-os harmonic 70.950 113.870 # SOURCE4 7 0.6449 - angle_coeff @angle:cf-n2-s harmonic 87.710 116.280 # SOURCE3 1 same_as_ce-n2-s - angle_coeff @angle:cl-n2-n1 harmonic 63.750 108.700 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-n2-n2 harmonic 63.120 110.470 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n2-o harmonic 62.610 114.030 # SOURCE3 1 - angle_coeff @angle:cl-n2-p2 harmonic 62.850 112.980 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n2-s harmonic 79.610 115.770 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-n2-n2 harmonic 90.460 64.920 # SOURCE3 2 0.0000 - angle_coeff @angle:f-n2-n2 harmonic 68.290 114.600 # SOURCE2 1 0.0000 - angle_coeff @angle:f-n2-o harmonic 71.170 110.100 # SOURCE2 1 0.0000 - angle_coeff @angle:f-n2-p2 harmonic 66.600 107.100 # SOURCE3 1 0.0000 - angle_coeff @angle:f-n2-s harmonic 84.970 110.730 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-hn harmonic 38.610 120.000 # SOURCE3 1 - angle_coeff @angle:hn-n2-n1 harmonic 55.330 114.100 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n2-n2 harmonic 55.840 105.010 # SOURCE3 19 1.5183 - angle_coeff @angle:hn-n2-ne harmonic 54.690 108.560 # SOURCE3 29 5.5708 - angle_coeff @angle:hn-n2-nf harmonic 54.690 108.560 # SOURCE3 29 same_as_hn-n2-ne - angle_coeff @angle:hn-n2-o harmonic 57.610 107.370 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-p2 harmonic 46.310 112.090 # SOURCE3 18 4.0663 - angle_coeff @angle:hn-n2-p4 harmonic 43.060 111.330 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-p5 harmonic 44.500 122.340 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-pe harmonic 48.420 111.410 # SOURCE3 20 4.9895 - angle_coeff @angle:hn-n2-pf harmonic 48.420 111.410 # SOURCE3 20 same_as_hn-n2-pe - angle_coeff @angle:hn-n2-s2 harmonic 61.190 115.800 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n2-s4 harmonic 58.650 111.210 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-s harmonic 62.150 108.170 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-s6 harmonic 60.520 112.590 # SOURCE3 2 0.0000 - angle_coeff @angle:i-n2-n2 harmonic 53.710 111.790 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-o harmonic 52.330 116.820 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-p2 harmonic 57.140 113.260 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-s harmonic 71.310 116.850 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n2-n1 harmonic 80.820 112.000 # HF/6-31G* 1 - angle_coeff @angle:n2-n2-n1 harmonic 62.280 180.000 # dac_for_azides 0 - angle_coeff @angle:n2-n2-n2 harmonic 78.200 109.490 # SOURCE3 2 0.0000 - angle_coeff @angle:n2-n2-n3 harmonic 76.590 108.880 # SOURCE3 1 - angle_coeff @angle:n2-n2-n4 harmonic 65.780 106.450 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-na harmonic 74.180 112.230 # SOURCE3 1 - angle_coeff @angle:n2-n2-nh harmonic 74.760 111.700 # SOURCE3 5 0.3475 - angle_coeff @angle:n2-n2-no harmonic 67.680 105.970 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-o harmonic 80.170 110.430 # SOURCE3 1 - angle_coeff @angle:n2-n2-oh harmonic 74.020 111.510 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-os harmonic 74.690 108.380 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-p2 harmonic 71.160 109.150 # SOURCE3 1 - angle_coeff @angle:n2-n2-p3 harmonic 64.580 113.050 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-p4 harmonic 64.290 118.770 # SOURCE3 1 - angle_coeff @angle:n2-n2-p5 harmonic 70.950 110.460 # SOURCE3 1 - angle_coeff @angle:n2-n2-s4 harmonic 90.620 107.300 # SOURCE3 1 - angle_coeff @angle:n2-n2-s6 harmonic 91.570 111.250 # SOURCE3 1 - angle_coeff @angle:n2-n2-s harmonic 90.160 115.910 # SOURCE3 1 - angle_coeff @angle:n2-n2-sh harmonic 83.540 111.100 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-ss harmonic 86.650 112.140 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n2-n3 harmonic 72.950 115.070 # SOURCE3 1 - angle_coeff @angle:n3-n2-o harmonic 76.860 114.000 # SOURCE2 1 0.0000 - angle_coeff @angle:n3-n2-p2 harmonic 68.490 115.340 # SOURCE3 1 - angle_coeff @angle:n3-n2-s harmonic 88.540 117.130 # SOURCE3 1 - angle_coeff @angle:n4-n2-n4 harmonic 59.970 106.700 # SOURCE3 1 - angle_coeff @angle:n4-n2-o harmonic 64.860 112.200 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n2-p2 harmonic 62.840 113.070 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n2-s harmonic 79.030 118.500 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-na harmonic 73.470 107.000 # SOURCE3 1 - angle_coeff @angle:na-n2-o harmonic 75.740 113.090 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-p2 harmonic 66.830 119.160 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-s harmonic 87.260 118.260 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-n2-nh harmonic 74.080 113.250 # SOURCE4 11 0.7711 - angle_coeff @angle:ne-n2-o harmonic 79.970 110.310 # SOURCE3 1 - angle_coeff @angle:ne-n2-s harmonic 89.910 116.220 # SOURCE3 1 - angle_coeff @angle:nf-n2-nh harmonic 74.690 111.380 # SOURCE3 1 same_as_ne-n2-nh - angle_coeff @angle:nf-n2-o harmonic 79.970 110.310 # SOURCE3 1 same_as_ne-n2-o - angle_coeff @angle:nf-n2-s harmonic 89.910 116.220 # SOURCE3 1 same_as_ne-n2-s - angle_coeff @angle:nh-n2-nh harmonic 69.670 121.200 # SOURCE3 1 - angle_coeff @angle:nh-n2-o harmonic 76.020 113.600 # SOURCE4 13 1.0945 - angle_coeff @angle:nh-n2-p2 harmonic 67.100 118.830 # SOURCE3 2 0.1024 - angle_coeff @angle:nh-n2-s harmonic 88.040 116.900 # SOURCE3 2 0.2276 - angle_coeff @angle:n-n2-n2 harmonic 75.480 108.180 # SOURCE4 8 0.3496 - angle_coeff @angle:n-n2-o harmonic 74.990 115.100 # SOURCE4 31 0.2796 - angle_coeff @angle:no-n2-no harmonic 62.810 103.700 # SOURCE3 1 - angle_coeff @angle:no-n2-o harmonic 70.400 100.760 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n2-p2 harmonic 64.250 111.950 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n2-p2 harmonic 67.320 117.300 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n2-s harmonic 88.140 115.740 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n2-oh harmonic 74.840 101.700 # SOURCE3 1 - angle_coeff @angle:oh-n2-p2 harmonic 67.990 115.110 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n2-s harmonic 87.990 116.080 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-o harmonic 81.020 115.370 # SOURCE3 1 - angle_coeff @angle:o-n2-oh harmonic 75.560 112.150 # SOURCE2 2 1.4500 - angle_coeff @angle:o-n2-os harmonic 75.730 110.350 # SOURCE3 2 0.0042 - angle_coeff @angle:o-n2-p2 harmonic 70.040 116.080 # SOURCE3 1 - angle_coeff @angle:o-n2-p3 harmonic 65.080 113.430 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-p4 harmonic 67.340 110.610 # SOURCE3 1 - angle_coeff @angle:o-n2-p5 harmonic 72.480 109.110 # SOURCE3 1 - angle_coeff @angle:o-n2-pe harmonic 67.310 134.560 # SOURCE3 1 - angle_coeff @angle:o-n2-pf harmonic 67.310 134.560 # SOURCE3 1 same_as_o-n2-pe - angle_coeff @angle:o-n2-s4 harmonic 91.280 108.910 # SOURCE3 1 - angle_coeff @angle:o-n2-s6 harmonic 93.100 111.340 # SOURCE3 1 - angle_coeff @angle:o-n2-s harmonic 91.240 117.180 # SOURCE3 1 - angle_coeff @angle:o-n2-sh harmonic 82.970 114.980 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n2-os harmonic 71.250 110.290 # SOURCE3 1 - angle_coeff @angle:os-n2-p2 harmonic 69.290 110.200 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-ss harmonic 86.560 115.340 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n2-s harmonic 89.190 112.230 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-p2 harmonic 66.870 116.800 # SOURCE3 1 - angle_coeff @angle:p2-n2-p3 harmonic 61.450 124.480 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-p4 harmonic 61.350 128.370 # SOURCE3 1 - angle_coeff @angle:p2-n2-p5 harmonic 65.160 123.470 # SOURCE3 1 - angle_coeff @angle:p2-n2-s4 harmonic 86.260 112.100 # SOURCE3 1 - angle_coeff @angle:p2-n2-s6 harmonic 86.440 115.700 # SOURCE3 1 - angle_coeff @angle:p2-n2-s harmonic 85.910 117.840 # SOURCE3 1 - angle_coeff @angle:p2-n2-sh harmonic 80.450 118.450 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-ss harmonic 82.010 120.430 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-n2-p3 harmonic 59.930 120.400 # SOURCE3 1 - angle_coeff @angle:p3-n2-s harmonic 80.080 120.860 # SOURCE3 1 0.0000 - angle_coeff @angle:p4-n2-s harmonic 77.830 131.840 # SOURCE3 1 - angle_coeff @angle:p5-n2-p5 harmonic 66.060 120.600 # SOURCE3 1 - angle_coeff @angle:p5-n2-s harmonic 85.340 119.890 # SOURCE3 1 - angle_coeff @angle:pe-n2-s harmonic 88.590 115.730 # SOURCE3 1 - angle_coeff @angle:pf-n2-s harmonic 88.590 115.730 # SOURCE3 1 same_as_pe-n2-s - angle_coeff @angle:s4-n2-s4 harmonic 105.720 119.180 # SOURCE3 1 - angle_coeff @angle:s4-n2-s6 harmonic 107.600 119.180 # SOURCE3 1 - angle_coeff @angle:s6-n2-s6 harmonic 109.720 119.180 # SOURCE3 1 - angle_coeff @angle:sh-n2-sh harmonic 96.030 123.930 # SOURCE3 1 - angle_coeff @angle:sh-n2-ss harmonic 98.240 123.930 # SOURCE3 1 - angle_coeff @angle:s-n2-s harmonic 109.670 120.880 # SOURCE3 1 - angle_coeff @angle:s-n2-s4 harmonic 110.840 113.000 # SOURCE3 1 - angle_coeff @angle:s-n2-s6 harmonic 109.880 119.610 # SOURCE3 1 - angle_coeff @angle:s-n2-sh harmonic 101.850 122.050 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n2-ss harmonic 106.640 118.190 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n2-ss harmonic 100.790 123.930 # SOURCE3 1 - angle_coeff @angle:br-n3-br harmonic 66.540 107.150 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n3-c3 harmonic 62.700 106.930 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-n3-c1 harmonic 64.090 123.340 # SOURCE3 1 - angle_coeff @angle:c1-n3-f harmonic 68.220 104.700 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-n3-hn harmonic 47.740 118.310 # SOURCE3 1 - angle_coeff @angle:c1-n3-o harmonic 70.010 116.630 # SOURCE3 1 - angle_coeff @angle:c2-n3-c2 harmonic 66.220 124.680 # SOURCE3 1 - angle_coeff @angle:c2-n3-hn harmonic 49.110 119.380 # SOURCE3 1 - angle_coeff @angle:c3-n3-c3 harmonic 64.010 110.900 # SOURCE3 40 2.3048 - angle_coeff @angle:c3-n3-cl harmonic 62.170 107.230 # SOURCE3 3 0.3673 - angle_coeff @angle:c3-n3-cx harmonic 62.450 116.320 # SOURCE4 24 0.5119 - angle_coeff @angle:c3-n3-cy harmonic 61.690 118.260 # SOURCE4 14 0.8788 - angle_coeff @angle:c3-n3-f harmonic 66.810 103.130 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n3-hn harmonic 47.130 109.920 # SOURCE3 120 2.2590 - angle_coeff @angle:c3-n3-i harmonic 56.980 108.480 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n3-n2 harmonic 66.230 118.750 # SOURCE2 2 2.6500 - angle_coeff @angle:c3-n3-n3 harmonic 66.760 108.150 # SOURCE3 15 1.3999 - angle_coeff @angle:c3-n3-n4 harmonic 67.180 109.650 # SOURCE3 3 0.1146 - angle_coeff @angle:c3-n3-n harmonic 66.670 111.750 # SOURCE4 50 1.6777 - angle_coeff @angle:c3-n3-nh harmonic 66.370 111.890 # SOURCE4 21 1.3006 - angle_coeff @angle:c3-n3-no harmonic 66.020 111.270 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-o harmonic 68.680 113.310 # SOURCE3 5 8.9081 - angle_coeff @angle:c3-n3-oh harmonic 69.070 106.140 # SOURCE4 14 1.1040 - angle_coeff @angle:c3-n3-os harmonic 68.480 104.950 # SOURCE4 9 0.9687 - angle_coeff @angle:c3-n3-p3 harmonic 59.890 121.930 # SOURCE3 3 5.6009 - angle_coeff @angle:c3-n3-p5 harmonic 62.050 119.810 # SOURCE4 58 1.8367 - angle_coeff @angle:c3-n3-s4 harmonic 77.770 112.910 # SOURCE3 3 0.8983 - angle_coeff @angle:c3-n3-s6 harmonic 80.590 116.570 # SOURCE4 73 1.8772 - angle_coeff @angle:c3-n3-s harmonic 77.780 110.020 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-sh harmonic 78.550 112.700 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-ss harmonic 77.950 116.010 # SOURCE3 3 1.1944 - angle_coeff @angle:c3-n3-sy harmonic 79.010 115.270 # SOURCE4 108 1.7647 - angle_coeff @angle:cl-n3-cl harmonic 61.850 108.280 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n3-hn harmonic 42.590 104.390 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-n3-n3 harmonic 63.750 107.650 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-n3-cx harmonic 86.390 60.710 # SOURCE4 57 0.2359 - angle_coeff @angle:cx-n3-hn harmonic 47.150 109.570 # SOURCE4 26 0.7439 - angle_coeff @angle:cx-n3-p5 harmonic 62.150 119.320 # SOURCE4 71 1.1948 - angle_coeff @angle:cx-n3-py harmonic 60.630 121.750 # SOURCE4 10 1.0295 - angle_coeff @angle:cy-n3-cy harmonic 70.040 90.870 # SOURCE4 10 0.5777 - angle_coeff @angle:cy-n3-hn harmonic 46.250 112.120 # SOURCE4 9 1.9058 - angle_coeff @angle:f-n3-f harmonic 67.710 102.220 # SOURCE2 4 0.7562 - angle_coeff @angle:f-n3-hn harmonic 50.780 99.800 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n3-hn harmonic 41.300 107.130 # SOURCE3 44 1.9687 - angle_coeff @angle:hn-n3-i harmonic 35.430 109.980 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n3-n1 harmonic 52.050 110.170 # HF/6-31G* 1 - angle_coeff @angle:hn-n3-n2 harmonic 51.400 115.940 # SOURCE3 1 - angle_coeff @angle:hn-n3-n3 harmonic 50.160 103.980 # SOURCE3 18 1.8593 - angle_coeff @angle:hn-n3-n4 harmonic 50.870 106.400 # SOURCE3 5 0.5863 - angle_coeff @angle:hn-n3-n harmonic 51.020 106.570 # SOURCE3 6 1.0767 - angle_coeff @angle:hn-n3-na harmonic 50.320 107.890 # SOURCE3 1 - angle_coeff @angle:hn-n3-nh harmonic 50.440 107.390 # SOURCE3 11 1.6294 - angle_coeff @angle:hn-n3-no harmonic 50.250 104.780 # SOURCE3 3 1.1126 - angle_coeff @angle:hn-n3-o harmonic 53.140 113.320 # SOURCE3 3 4.3945 - angle_coeff @angle:hn-n3-oh harmonic 53.080 101.110 # SOURCE3 4 0.9921 - angle_coeff @angle:hn-n3-os harmonic 51.670 100.920 # SOURCE3 6 0.7295 - angle_coeff @angle:hn-n3-p2 harmonic 42.850 120.260 # SOURCE3 1 - angle_coeff @angle:hn-n3-p3 harmonic 41.820 116.890 # SOURCE3 9 3.8816 - angle_coeff @angle:hn-n3-p4 harmonic 43.440 113.050 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n3-p5 harmonic 44.280 113.680 # SOURCE3 6 2.1781 - angle_coeff @angle:hn-n3-s4 harmonic 53.750 108.930 # SOURCE3 7 1.7819 - angle_coeff @angle:hn-n3-s harmonic 52.560 109.470 # SOURCE3 1 - angle_coeff @angle:hn-n3-s6 harmonic 58.300 109.330 # SOURCE4 86 0.9610 - angle_coeff @angle:hn-n3-sh harmonic 54.580 108.670 # SOURCE3 3 2.5025 - angle_coeff @angle:hn-n3-ss harmonic 54.880 109.850 # SOURCE3 5 2.3215 - angle_coeff @angle:hn-n3-sy harmonic 55.880 109.490 # SOURCE4 278 0.7897 - angle_coeff @angle:i-n3-i harmonic 60.040 111.270 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n3-n1 harmonic 72.400 113.210 # HF/6-31G* 1 - angle_coeff @angle:n2-n3-n2 harmonic 71.820 118.730 # SOURCE3 1 - angle_coeff @angle:n2-n3-o harmonic 74.130 114.910 # SOURCE3 1 - angle_coeff @angle:n3-n3-n3 harmonic 69.570 105.710 # SOURCE3 3 0.3561 - angle_coeff @angle:n4-n3-n4 harmonic 69.040 113.480 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n3-nh harmonic 70.910 107.140 # SOURCE3 1 - angle_coeff @angle:na-n3-na harmonic 69.210 112.000 # SOURCE3 1 - angle_coeff @angle:nh-n3-nh harmonic 70.750 107.150 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n3-n harmonic 70.250 110.550 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n3-no harmonic 67.040 115.260 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n3-oh harmonic 72.790 107.180 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n3-o harmonic 71.890 126.140 # SOURCE3 1 - angle_coeff @angle:o-n3-p2 harmonic 66.640 117.020 # SOURCE3 1 - angle_coeff @angle:o-n3-p4 harmonic 65.880 116.650 # SOURCE3 1 - angle_coeff @angle:o-n3-s4 harmonic 81.710 114.090 # SOURCE3 1 - angle_coeff @angle:o-n3-s6 harmonic 87.090 113.800 # SOURCE3 1 - angle_coeff @angle:o-n3-s harmonic 78.520 119.810 # SOURCE3 1 - angle_coeff @angle:os-n3-os harmonic 70.790 106.520 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n3-p2 harmonic 60.890 130.130 # SOURCE3 1 - angle_coeff @angle:p3-n3-p3 harmonic 61.530 118.740 # SOURCE3 3 3.3755 - angle_coeff @angle:p4-n3-p4 harmonic 63.370 116.350 # SOURCE3 1 - angle_coeff @angle:p5-n3-p5 harmonic 63.830 119.420 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-n3-s4 harmonic 96.310 120.020 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-n3-s6 harmonic 99.300 120.950 # SOURCE3 1 - angle_coeff @angle:s6-n3-s6 harmonic 101.380 126.130 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n3-sh harmonic 98.100 118.630 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n3-ss harmonic 98.150 119.670 # SOURCE3 1 - angle_coeff @angle:s-n3-s harmonic 90.470 131.360 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n3-ss harmonic 98.680 119.570 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n4-br harmonic 65.140 114.820 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n4-hn harmonic 41.380 108.440 # SOURCE3 7 0.5630 - angle_coeff @angle:c1-n4-c1 harmonic 65.530 113.870 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n4-hn harmonic 48.620 110.190 # SOURCE3 7 1.0847 - angle_coeff @angle:c2-n4-c2 harmonic 63.010 112.580 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n4-c3 harmonic 63.100 110.960 # SOURCE4 13 2.4632 - angle_coeff @angle:c2-n4-hn harmonic 46.430 111.360 # SOURCE3 13 1.2672 - angle_coeff @angle:c3-n4-c3 harmonic 62.840 110.640 # SOURCE3 13 1.3060 - angle_coeff @angle:c3-n4-ca harmonic 63.610 110.400 # SOURCE4 46 1.4643 - angle_coeff @angle:c3-n4-cc harmonic 62.840 111.090 # SOURCE4 7 0.7065 - angle_coeff @angle:c3-n4-cl harmonic 62.270 108.040 # SOURCE3 3 0.0000 - angle_coeff @angle:c3-n4-hn harmonic 46.190 110.110 # SOURCE3 100 1.3136 - angle_coeff @angle:c3-n4-n3 harmonic 66.730 108.720 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n4-n4 harmonic 63.720 114.070 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-n4-n harmonic 66.200 109.260 # SOURCE4 7 1.9859 - angle_coeff @angle:c3-n4-nh harmonic 64.760 111.730 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-no harmonic 65.250 109.080 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-o harmonic 67.250 111.660 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-oh harmonic 65.900 113.730 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-os harmonic 67.380 107.420 # SOURCE3 3 3.5920 - angle_coeff @angle:c3-n4-p2 harmonic 56.830 112.520 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-p3 harmonic 58.790 110.730 # SOURCE3 3 2.1084 - angle_coeff @angle:c3-n4-p5 harmonic 59.350 113.220 # SOURCE3 3 0.4021 - angle_coeff @angle:c3-n4-s4 harmonic 72.410 108.230 # SOURCE3 3 0.4195 - angle_coeff @angle:c3-n4-s6 harmonic 73.090 111.560 # SOURCE3 3 1.8851 - angle_coeff @angle:c3-n4-s harmonic 74.940 113.550 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-sh harmonic 74.840 115.810 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-ss harmonic 75.510 113.680 # SOURCE3 3 1.1405 - angle_coeff @angle:ca-n4-ca harmonic 63.210 114.480 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-n4-hn harmonic 47.540 108.520 # SOURCE3 5 1.1693 - angle_coeff @angle:c-n4-c harmonic 61.500 108.610 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n4-hn harmonic 44.680 110.860 # SOURCE3 10 1.0073 - angle_coeff @angle:cl-n4-cl harmonic 60.960 114.910 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n4-hn harmonic 42.500 108.870 # SOURCE3 7 0.7719 - angle_coeff @angle:f-n4-f harmonic 70.470 109.050 # SOURCE3 1 0.0000 - angle_coeff @angle:f-n4-hn harmonic 51.670 108.390 # SOURCE3 4 0.0000 - angle_coeff @angle:hn-n4-hn harmonic 40.520 108.110 # SOURCE3 208 1.4126 - angle_coeff @angle:hn-n4-i harmonic 36.440 108.720 # SOURCE3 7 1.2717 - angle_coeff @angle:hn-n4-n1 harmonic 51.790 109.390 # HF/6-31G* 1 - angle_coeff @angle:hn-n4-n2 harmonic 42.290 109.680 # SOURCE3 19 0.6266 - angle_coeff @angle:hn-n4-n3 harmonic 49.850 110.400 # SOURCE3 11 0.7307 - angle_coeff @angle:hn-n4-n4 harmonic 48.090 108.660 # SOURCE3 18 1.2967 - angle_coeff @angle:hn-n4-n harmonic 49.590 109.080 # SOURCE3 13 1.6047 - angle_coeff @angle:hn-n4-na harmonic 49.430 109.380 # SOURCE3 25 1.0758 - angle_coeff @angle:hn-n4-nh harmonic 48.360 109.920 # SOURCE3 12 0.7304 - angle_coeff @angle:hn-n4-no harmonic 49.190 104.380 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n4-o harmonic 52.090 109.260 # SOURCE3 6 2.1203 - angle_coeff @angle:hn-n4-oh harmonic 51.120 108.090 # SOURCE3 6 1.6728 - angle_coeff @angle:hn-n4-os harmonic 50.150 109.390 # SOURCE3 10 1.4403 - angle_coeff @angle:hn-n4-p2 harmonic 37.700 110.500 # SOURCE3 25 1.0664 - angle_coeff @angle:hn-n4-p3 harmonic 39.300 109.890 # SOURCE3 10 2.3870 - angle_coeff @angle:hn-n4-p4 harmonic 37.650 111.330 # SOURCE3 3 0.0000 - angle_coeff @angle:hn-n4-p5 harmonic 40.530 110.000 # SOURCE3 10 1.0282 - angle_coeff @angle:hn-n4-py harmonic 37.420 117.890 # SOURCE3 8 0.0000 - angle_coeff @angle:hn-n4-s4 harmonic 46.920 110.100 # SOURCE3 6 0.8471 - angle_coeff @angle:hn-n4-s harmonic 51.970 106.890 # SOURCE3 6 1.0775 - angle_coeff @angle:hn-n4-s6 harmonic 48.900 108.940 # SOURCE3 10 0.5715 - angle_coeff @angle:hn-n4-sh harmonic 52.260 108.560 # SOURCE3 6 0.8535 - angle_coeff @angle:hn-n4-ss harmonic 52.080 109.170 # SOURCE3 10 0.8455 - angle_coeff @angle:i-n4-i harmonic 58.990 118.490 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n4-n1 harmonic 72.690 110.670 # HF/6-31G* 1 - angle_coeff @angle:n2-n4-n2 harmonic 59.430 108.640 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n4-n3 harmonic 69.790 111.070 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n4-n4 harmonic 65.210 115.490 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n4-na harmonic 66.270 119.600 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-n4-nh harmonic 67.830 109.380 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n4-n harmonic 66.680 118.620 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n4-oh harmonic 72.250 108.190 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n4-o harmonic 70.280 120.970 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n4-os harmonic 72.460 104.400 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n4-p2 harmonic 55.970 113.910 # SOURCE3 2 0.0000 - angle_coeff @angle:p3-n4-p3 harmonic 56.000 121.380 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-n4-p5 harmonic 61.270 107.020 # SOURCE3 1 0.0000 - angle_coeff @angle:py-n4-py harmonic 73.000 69.790 # SOURCE3 2 0.0000 - angle_coeff @angle:s4-n4-s4 harmonic 87.700 115.430 # SOURCE3 1 - angle_coeff @angle:s6-n4-s6 harmonic 92.770 109.510 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n4-sh harmonic 96.690 112.590 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n4-s harmonic 90.880 124.550 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n4-ss harmonic 98.130 109.200 # SOURCE3 1 0.0000 - angle_coeff @angle:br-na-br harmonic 60.550 123.000 # SOURCE3 1 - angle_coeff @angle:br-na-c2 harmonic 63.610 100.480 # SOURCE3 2 1.0536 - angle_coeff @angle:br-na-ca harmonic 57.150 124.810 # SOURCE3 1 - angle_coeff @angle:br-na-cc harmonic 57.160 124.620 # SOURCE3 3 0.5348 - angle_coeff @angle:br-na-cd harmonic 57.160 124.620 # SOURCE3 3 same_as_br-na-cc - angle_coeff @angle:br-na-nc harmonic 59.860 119.420 # SOURCE3 4 1.6703 - angle_coeff @angle:br-na-nd harmonic 59.860 119.420 # SOURCE3 4 same_as_br-na-nc - angle_coeff @angle:br-na-os harmonic 63.920 104.990 # SOURCE3 1 0.0000 - angle_coeff @angle:br-na-p2 harmonic 59.980 121.010 # SOURCE3 1 - angle_coeff @angle:br-na-pc harmonic 60.360 120.260 # SOURCE3 3 2.1456 - angle_coeff @angle:br-na-pd harmonic 60.360 120.260 # SOURCE3 3 same_as_br-na-pc - angle_coeff @angle:br-na-ss harmonic 79.050 112.280 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-na-c1 harmonic 67.200 117.200 # SOURCE3 1 - angle_coeff @angle:c1-na-c2 harmonic 64.320 125.200 # SOURCE3 1 - angle_coeff @angle:c1-na-ca harmonic 66.540 120.570 # SOURCE3 1 - angle_coeff @angle:c1-na-cc harmonic 65.820 121.350 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-cd harmonic 65.820 121.350 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-nc harmonic 68.270 120.240 # SOURCE3 4 1.6849 - angle_coeff @angle:c1-na-nd harmonic 68.270 120.240 # SOURCE3 4 same_as_c1-na-nc - angle_coeff @angle:c1-na-os harmonic 70.240 106.960 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-na-p2 harmonic 60.440 122.250 # SOURCE3 1 - angle_coeff @angle:c1-na-pc harmonic 61.100 121.480 # SOURCE3 3 2.1681 - angle_coeff @angle:c1-na-pd harmonic 61.100 121.480 # SOURCE3 3 same_as_c1-na-pc - angle_coeff @angle:c1-na-ss harmonic 78.330 118.300 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-c2 harmonic 67.800 110.370 # SOURCE3 6 0.5121 - angle_coeff @angle:c2-na-c3 harmonic 64.230 117.200 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-na-ca harmonic 64.550 125.330 # SOURCE4 7 0.5648 - angle_coeff @angle:c2-na-cc harmonic 63.980 125.750 # SOURCE3 10 1.5856 - angle_coeff @angle:c2-na-cd harmonic 63.980 125.750 # SOURCE3 10 1.5856 - angle_coeff @angle:c2-na-cl harmonic 63.280 101.010 # SOURCE3 2 1.5799 - angle_coeff @angle:c2-na-f harmonic 68.640 103.110 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-hn harmonic 47.620 119.280 # SOURCE3 14 6.6027 - angle_coeff @angle:c2-na-i harmonic 58.980 106.740 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-n1 harmonic 66.270 124.810 # HF/6-31G* 1 - angle_coeff @angle:c2-na-n2 harmonic 65.800 125.000 # SOURCE3 1 - angle_coeff @angle:c2-na-n3 harmonic 64.640 124.800 # SOURCE3 1 - angle_coeff @angle:c2-na-n4 harmonic 65.190 121.320 # SOURCE3 1 - angle_coeff @angle:c2-na-n harmonic 65.630 124.700 # SOURCE3 1 - angle_coeff @angle:c2-na-na harmonic 65.140 124.600 # SOURCE3 1 - angle_coeff @angle:c2-na-nc harmonic 67.270 121.140 # SOURCE4 5 1.0225 - angle_coeff @angle:c2-na-nd harmonic 67.600 119.950 # SOURCE3 4 same_as_c2-na-nc - angle_coeff @angle:c2-na-nh harmonic 65.040 124.980 # SOURCE3 1 - angle_coeff @angle:c2-na-no harmonic 64.340 124.200 # SOURCE3 1 - angle_coeff @angle:c2-na-o harmonic 68.210 125.900 # SOURCE3 1 - angle_coeff @angle:c2-na-oh harmonic 65.800 123.900 # SOURCE3 1 - angle_coeff @angle:c2-na-os harmonic 68.530 110.330 # SOURCE3 4 3.2172 - angle_coeff @angle:c2-na-p2 harmonic 60.200 122.140 # SOURCE3 1 - angle_coeff @angle:c2-na-p3 harmonic 58.910 126.100 # SOURCE3 1 - angle_coeff @angle:c2-na-p4 harmonic 64.460 125.000 # SOURCE3 1 - angle_coeff @angle:c2-na-p5 harmonic 60.390 125.100 # SOURCE3 1 - angle_coeff @angle:c2-na-pc harmonic 60.800 121.560 # SOURCE3 3 1.6252 - angle_coeff @angle:c2-na-pd harmonic 60.800 121.560 # SOURCE3 3 same_as_c2-na-pc - angle_coeff @angle:c2-na-s4 harmonic 73.870 124.900 # SOURCE3 1 - angle_coeff @angle:c2-na-s6 harmonic 76.240 124.400 # SOURCE3 1 - angle_coeff @angle:c2-na-s harmonic 74.540 125.800 # SOURCE3 1 - angle_coeff @angle:c2-na-sh harmonic 76.230 125.100 # SOURCE3 1 - angle_coeff @angle:c2-na-ss harmonic 78.900 115.530 # SOURCE3 5 1.4036 - angle_coeff @angle:c3-na-c3 harmonic 60.720 125.590 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-na-ca harmonic 63.150 124.360 # SOURCE3 5 4.2557 - angle_coeff @angle:c3-na-cc harmonic 62.560 125.090 # SOURCE3 18 1.2138 - angle_coeff @angle:c3-na-cd harmonic 62.560 125.090 # SOURCE3 18 1.2138 - angle_coeff @angle:c3-na-cp harmonic 63.760 119.460 # SOURCE4 7 0.4108 - angle_coeff @angle:c3-na-n2 harmonic 65.480 120.050 # SOURCE4 5 0.8795 - angle_coeff @angle:c3-na-n harmonic 67.370 112.680 # SOURCE4 12 0.5122 - angle_coeff @angle:c3-na-nc harmonic 65.740 120.460 # SOURCE3 8 2.1625 - angle_coeff @angle:c3-na-nd harmonic 65.740 120.460 # SOURCE3 8 2.1625 - angle_coeff @angle:c3-na-os harmonic 68.910 104.390 # SOURCE3 3 1.2017 - angle_coeff @angle:c3-na-p2 harmonic 59.290 123.120 # SOURCE3 1 - angle_coeff @angle:c3-na-pc harmonic 59.960 122.110 # SOURCE3 3 2.8504 - angle_coeff @angle:c3-na-pd harmonic 59.960 122.110 # SOURCE3 3 same_as_c3-na-pc - angle_coeff @angle:c3-na-sh harmonic 80.220 110.280 # SOURCE3 1 - angle_coeff @angle:c3-na-ss harmonic 79.610 110.870 # SOURCE3 3 0.8260 - angle_coeff @angle:ca-na-ca harmonic 66.980 120.090 # SOURCE4 321 1.7366 - angle_coeff @angle:ca-na-cc harmonic 68.460 113.150 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cd harmonic 68.460 113.150 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cl harmonic 57.170 124.790 # SOURCE3 1 - angle_coeff @angle:ca-na-cp harmonic 65.880 120.960 # SOURCE4 20 1.2820 - angle_coeff @angle:ca-na-cx harmonic 63.070 124.090 # SOURCE4 12 1.8167 - angle_coeff @angle:ca-na-f harmonic 65.510 116.400 # SOURCE3 1 - angle_coeff @angle:ca-na-hn harmonic 47.630 125.590 # SOURCE4 437 1.1893 - angle_coeff @angle:ca-na-i harmonic 55.210 121.620 # SOURCE3 1 - angle_coeff @angle:ca-na-n2 harmonic 68.210 119.850 # SOURCE4 6 1.2043 - angle_coeff @angle:ca-na-n4 harmonic 66.370 120.190 # SOURCE3 1 - angle_coeff @angle:ca-na-n harmonic 67.340 122.000 # SOURCE3 1 - angle_coeff @angle:ca-na-na harmonic 66.290 123.760 # SOURCE3 1 - angle_coeff @angle:ca-na-nb harmonic 68.180 122.160 # SOURCE4 7 0.8543 - angle_coeff @angle:ca-na-nc harmonic 69.270 117.850 # SOURCE3 6 3.6536 - angle_coeff @angle:ca-na-nd harmonic 69.270 117.850 # SOURCE3 6 same_as_ca-na-nc - angle_coeff @angle:ca-na-nh harmonic 66.140 124.330 # SOURCE4 7 1.3855 - angle_coeff @angle:ca-na-o harmonic 71.140 119.990 # SOURCE4 51 1.2671 - angle_coeff @angle:ca-na-oh harmonic 66.690 124.080 # SOURCE3 1 - angle_coeff @angle:ca-na-os harmonic 69.700 109.460 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-na-p2 harmonic 59.660 125.850 # SOURCE3 1 - angle_coeff @angle:ca-na-p3 harmonic 59.650 124.380 # SOURCE3 1 - angle_coeff @angle:ca-na-p4 harmonic 65.120 124.970 # SOURCE3 1 - angle_coeff @angle:ca-na-p5 harmonic 61.240 123.300 # SOURCE3 1 - angle_coeff @angle:ca-na-pc harmonic 61.050 122.130 # SOURCE3 3 2.2393 - angle_coeff @angle:ca-na-pd harmonic 61.050 122.130 # SOURCE3 3 same_as_ca-na-pc - angle_coeff @angle:ca-na-py harmonic 57.370 140.880 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-na-s4 harmonic 76.640 117.230 # SOURCE3 1 - angle_coeff @angle:ca-na-s6 harmonic 77.900 120.690 # SOURCE3 1 - angle_coeff @angle:ca-na-s harmonic 75.010 125.640 # SOURCE3 1 - angle_coeff @angle:ca-na-sh harmonic 76.630 125.440 # SOURCE3 1 - angle_coeff @angle:ca-na-ss harmonic 74.880 129.910 # SOURCE4 8 0.1449 - angle_coeff @angle:cc-na-cc harmonic 68.940 109.900 # SOURCE3 109 1.5547 - angle_coeff @angle:cc-na-cd harmonic 63.880 128.010 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-na-ce harmonic 63.050 126.610 # SOURCE4 8 0.5158 - angle_coeff @angle:cc-na-cl harmonic 57.100 124.610 # SOURCE3 3 0.5208 - angle_coeff @angle:cc-na-f harmonic 64.600 118.030 # SOURCE3 4 0.3081 - angle_coeff @angle:cc-na-hn harmonic 46.990 125.660 # SOURCE4 549 1.5224 - angle_coeff @angle:cc-na-i harmonic 54.340 125.700 # SOURCE3 6 0.7821 - angle_coeff @angle:cc-na-n2 harmonic 66.830 122.960 # SOURCE3 15 0.9350 - angle_coeff @angle:cc-na-n4 harmonic 65.900 120.310 # SOURCE3 10 3.4394 - angle_coeff @angle:cc-na-n harmonic 66.520 123.190 # SOURCE3 13 0.3010 - angle_coeff @angle:cc-na-na harmonic 65.910 123.430 # SOURCE3 23 0.2088 - angle_coeff @angle:cc-na-nc harmonic 70.180 113.020 # SOURCE3 38 2.2867 - angle_coeff @angle:cc-na-nd harmonic 66.370 126.350 # SOURCE4 94 1.1249 - angle_coeff @angle:cc-na-nh harmonic 66.230 122.250 # SOURCE3 19 0.2010 - angle_coeff @angle:cc-na-no harmonic 65.400 121.780 # SOURCE3 9 0.3521 - angle_coeff @angle:cc-na-o harmonic 69.010 125.210 # SOURCE3 10 0.0124 - angle_coeff @angle:cc-na-oh harmonic 66.670 122.380 # SOURCE3 10 0.1570 - angle_coeff @angle:cc-na-os harmonic 67.340 115.740 # SOURCE3 41 5.4093 - angle_coeff @angle:cc-na-p2 harmonic 59.490 125.860 # SOURCE3 14 2.2993 - angle_coeff @angle:cc-na-p3 harmonic 59.280 125.250 # SOURCE3 8 0.1998 - angle_coeff @angle:cc-na-p4 harmonic 64.080 127.730 # SOURCE3 7 3.6077 - angle_coeff @angle:cc-na-p5 harmonic 60.690 124.700 # SOURCE3 13 1.4225 - angle_coeff @angle:cc-na-s4 harmonic 75.240 121.030 # SOURCE3 10 0.5589 - angle_coeff @angle:cc-na-s6 harmonic 77.180 122.190 # SOURCE3 10 0.9634 - angle_coeff @angle:cc-na-s harmonic 74.800 125.660 # SOURCE3 8 0.1880 - angle_coeff @angle:cc-na-sh harmonic 76.830 123.960 # SOURCE3 10 0.3424 - angle_coeff @angle:cc-na-ss harmonic 76.340 124.220 # SOURCE4 8 0.1585 - angle_coeff @angle:cd-na-cd harmonic 68.940 109.900 # SOURCE3 109 1.5547 - angle_coeff @angle:cd-na-cl harmonic 57.100 124.610 # SOURCE3 3 same_as_cc-na-cl - angle_coeff @angle:cd-na-f harmonic 64.600 118.030 # SOURCE3 4 0.3081 - angle_coeff @angle:cd-na-hn harmonic 47.070 125.220 # SOURCE4 312 1.1426 - angle_coeff @angle:cd-na-i harmonic 54.340 125.700 # SOURCE3 6 0.7821 - angle_coeff @angle:cd-na-n2 harmonic 66.830 122.960 # SOURCE3 15 0.9350 - angle_coeff @angle:cd-na-n4 harmonic 65.900 120.310 # SOURCE3 10 3.4394 - angle_coeff @angle:cd-na-n harmonic 66.520 123.190 # SOURCE3 13 0.3010 - angle_coeff @angle:cd-na-na harmonic 65.910 123.430 # SOURCE3 23 0.2088 - angle_coeff @angle:cd-na-nc harmonic 66.510 125.820 # SOURCE4 30 1.6776 - angle_coeff @angle:cd-na-nd harmonic 70.180 113.020 # SOURCE3 38 2.2867 - angle_coeff @angle:cd-na-nh harmonic 66.230 122.250 # SOURCE3 19 0.2010 - angle_coeff @angle:cd-na-no harmonic 65.400 121.780 # SOURCE3 9 0.3521 - angle_coeff @angle:cd-na-o harmonic 69.010 125.210 # SOURCE3 10 0.0124 - angle_coeff @angle:cd-na-oh harmonic 66.670 122.380 # SOURCE3 10 0.1570 - angle_coeff @angle:cd-na-os harmonic 65.210 123.420 # SOURCE4 7 2.3824 - angle_coeff @angle:cd-na-p2 harmonic 59.490 125.860 # SOURCE3 14 2.2993 - angle_coeff @angle:cd-na-p3 harmonic 59.280 125.250 # SOURCE3 8 0.1998 - angle_coeff @angle:cd-na-p4 harmonic 64.080 127.730 # SOURCE3 7 same_as_cc-na-p4 - angle_coeff @angle:cd-na-p5 harmonic 60.690 124.700 # SOURCE3 13 1.4225 - angle_coeff @angle:cd-na-s4 harmonic 75.240 121.030 # SOURCE3 10 0.5589 - angle_coeff @angle:cd-na-s6 harmonic 77.180 122.190 # SOURCE3 10 0.9634 - angle_coeff @angle:cd-na-s harmonic 74.800 125.660 # SOURCE3 8 0.1880 - angle_coeff @angle:cd-na-sh harmonic 76.830 123.960 # SOURCE3 10 0.3424 - angle_coeff @angle:cd-na-ss harmonic 77.930 119.180 # SOURCE3 36 5.0538 - angle_coeff @angle:cl-na-cl harmonic 56.330 122.800 # SOURCE3 1 - angle_coeff @angle:cl-na-nc harmonic 59.890 119.360 # SOURCE3 4 1.7128 - angle_coeff @angle:cl-na-nd harmonic 59.890 119.360 # SOURCE3 4 same_as_cl-na-nc - angle_coeff @angle:cl-na-os harmonic 63.040 106.580 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-na-p2 harmonic 58.340 121.290 # SOURCE3 1 - angle_coeff @angle:cl-na-pc harmonic 58.780 120.510 # SOURCE3 3 2.1985 - angle_coeff @angle:cl-na-pd harmonic 58.780 120.510 # SOURCE3 3 same_as_cl-na-pc - angle_coeff @angle:cl-na-ss harmonic 77.180 111.910 # SOURCE3 1 0.0000 - angle_coeff @angle:f-na-f harmonic 62.220 120.200 # SOURCE3 1 - angle_coeff @angle:f-na-nc harmonic 66.640 118.050 # SOURCE3 4 1.7931 - angle_coeff @angle:f-na-nd harmonic 66.640 118.050 # SOURCE3 4 same_as_f-na-nc - angle_coeff @angle:f-na-os harmonic 69.150 103.860 # SOURCE3 1 0.0000 - angle_coeff @angle:f-na-p2 harmonic 59.680 119.950 # SOURCE3 1 - angle_coeff @angle:f-na-pc harmonic 60.340 119.100 # SOURCE3 3 2.3967 - angle_coeff @angle:f-na-pd harmonic 60.340 119.100 # SOURCE3 3 same_as_f-na-pc - angle_coeff @angle:f-na-ss harmonic 80.160 108.010 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-na-hn harmonic 39.830 116.800 # SOURCE3 1 - angle_coeff @angle:hn-na-n harmonic 50.900 111.260 # SOURCE4 5 1.1280 - angle_coeff @angle:hn-na-nc harmonic 50.000 119.610 # SOURCE3 16 1.8079 - angle_coeff @angle:hn-na-nd harmonic 50.000 119.610 # SOURCE3 16 1.8079 - angle_coeff @angle:hn-na-os harmonic 51.440 101.410 # SOURCE3 7 3.0814 - angle_coeff @angle:hn-na-p2 harmonic 40.320 122.520 # SOURCE3 1 - angle_coeff @angle:hn-na-pc harmonic 40.940 121.480 # SOURCE3 3 2.9355 - angle_coeff @angle:hn-na-pd harmonic 40.940 121.480 # SOURCE3 3 same_as_hn-na-pc - angle_coeff @angle:hn-na-ss harmonic 53.460 113.950 # SOURCE3 1 0.0000 - angle_coeff @angle:i-na-i harmonic 58.320 124.200 # SOURCE3 1 - angle_coeff @angle:i-na-nc harmonic 56.940 120.030 # SOURCE3 4 2.0032 - angle_coeff @angle:i-na-nd harmonic 56.940 120.030 # SOURCE3 4 same_as_i-na-nc - angle_coeff @angle:i-na-os harmonic 59.850 109.910 # SOURCE3 1 0.0000 - angle_coeff @angle:i-na-p2 harmonic 57.960 122.280 # SOURCE3 1 - angle_coeff @angle:i-na-pc harmonic 58.320 121.400 # SOURCE3 3 2.4763 - angle_coeff @angle:i-na-pd harmonic 58.320 121.400 # SOURCE3 3 same_as_i-na-pc - angle_coeff @angle:i-na-ss harmonic 74.730 118.400 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-na-n2 harmonic 70.350 116.710 # SOURCE3 1 - angle_coeff @angle:n2-na-nc harmonic 69.850 119.960 # SOURCE3 4 4.5041 - angle_coeff @angle:n2-na-nd harmonic 69.850 119.960 # SOURCE3 4 same_as_n2-na-nc - angle_coeff @angle:n2-na-os harmonic 70.330 111.530 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-na-p2 harmonic 61.200 124.880 # SOURCE3 1 - angle_coeff @angle:n2-na-pc harmonic 62.110 123.180 # SOURCE3 3 4.7947 - angle_coeff @angle:n2-na-pd harmonic 62.110 123.180 # SOURCE3 3 same_as_n2-na-pc - angle_coeff @angle:n2-na-ss harmonic 78.110 124.640 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-na-n3 harmonic 65.770 124.000 # SOURCE3 1 - angle_coeff @angle:n4-na-n4 harmonic 68.570 111.700 # SOURCE3 1 - angle_coeff @angle:n4-na-nc harmonic 69.090 116.440 # SOURCE3 4 3.6604 - angle_coeff @angle:n4-na-nd harmonic 69.090 116.440 # SOURCE3 4 same_as_n4-na-nc - angle_coeff @angle:n4-na-os harmonic 71.610 102.970 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-na-p2 harmonic 60.870 123.560 # SOURCE3 1 - angle_coeff @angle:n4-na-pc harmonic 61.710 121.980 # SOURCE3 3 4.4884 - angle_coeff @angle:n4-na-pd harmonic 61.710 121.980 # SOURCE3 3 same_as_n4-na-pc - angle_coeff @angle:na-na-na harmonic 66.770 123.600 # SOURCE3 1 - angle_coeff @angle:na-na-nc harmonic 69.080 119.640 # SOURCE3 4 1.6920 - angle_coeff @angle:na-na-nd harmonic 69.080 119.640 # SOURCE3 4 same_as_na-na-nc - angle_coeff @angle:na-na-os harmonic 70.250 109.470 # SOURCE3 1 0.0000 - angle_coeff @angle:na-na-p2 harmonic 61.690 121.720 # SOURCE3 1 - angle_coeff @angle:na-na-pc harmonic 62.360 120.910 # SOURCE3 3 2.3033 - angle_coeff @angle:na-na-pd harmonic 62.360 120.910 # SOURCE3 3 same_as_na-na-pc - angle_coeff @angle:na-na-ss harmonic 80.370 116.500 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-na-nc harmonic 71.200 117.080 # SOURCE3 31 1.8121 - angle_coeff @angle:nc-na-nd harmonic 69.530 122.770 # SOURCE4 5 0.1352 - angle_coeff @angle:nc-na-nh harmonic 68.820 120.550 # SOURCE3 8 1.1436 - angle_coeff @angle:nc-na-no harmonic 68.190 119.150 # SOURCE3 4 1.6049 - angle_coeff @angle:nc-na-o harmonic 72.040 122.790 # SOURCE3 6 1.3154 - angle_coeff @angle:nc-na-oh harmonic 69.710 119.220 # SOURCE3 4 1.7201 - angle_coeff @angle:nc-na-os harmonic 68.300 119.650 # SOURCE3 4 1.5019 - angle_coeff @angle:nc-na-p2 harmonic 62.600 119.990 # SOURCE3 4 3.6009 - angle_coeff @angle:nc-na-p3 harmonic 62.200 120.070 # SOURCE3 4 3.7188 - angle_coeff @angle:nc-na-p4 harmonic 68.140 119.770 # SOURCE3 3 0.3747 - angle_coeff @angle:nc-na-p5 harmonic 63.880 118.950 # SOURCE3 4 3.1194 - angle_coeff @angle:nc-na-pc harmonic 63.450 118.660 # SOURCE3 27 1.5082 - angle_coeff @angle:nc-na-s4 harmonic 77.870 119.200 # SOURCE3 4 2.3841 - angle_coeff @angle:nc-na-s6 harmonic 80.300 119.240 # SOURCE3 4 2.2262 - angle_coeff @angle:nc-na-s harmonic 77.910 122.260 # SOURCE3 4 0.9173 - angle_coeff @angle:nc-na-sh harmonic 80.100 120.500 # SOURCE3 4 1.5016 - angle_coeff @angle:nc-na-ss harmonic 79.650 120.500 # SOURCE3 4 1.5615 - angle_coeff @angle:nd-na-nd harmonic 71.200 117.080 # SOURCE3 31 1.8121 - angle_coeff @angle:nd-na-nh harmonic 68.820 120.550 # SOURCE3 8 same_as_nc-na-nh - angle_coeff @angle:nd-na-no harmonic 68.190 119.150 # SOURCE3 4 same_as_nc-na-no - angle_coeff @angle:nd-na-o harmonic 72.040 122.790 # SOURCE3 6 same_as_nc-na-o - angle_coeff @angle:nd-na-oh harmonic 69.710 119.220 # SOURCE3 4 same_as_nc-na-oh - angle_coeff @angle:nd-na-os harmonic 68.300 119.650 # SOURCE3 4 same_as_nc-na-os - angle_coeff @angle:nd-na-p2 harmonic 62.600 119.990 # SOURCE3 4 same_as_nc-na-p2 - angle_coeff @angle:nd-na-p3 harmonic 62.200 120.070 # SOURCE3 4 same_as_nc-na-p3 - angle_coeff @angle:nd-na-p4 harmonic 68.140 119.770 # SOURCE3 3 same_as_nc-na-p4 - angle_coeff @angle:nd-na-p5 harmonic 63.880 118.950 # SOURCE3 4 same_as_nc-na-p5 - angle_coeff @angle:nd-na-pd harmonic 63.450 118.660 # SOURCE3 27 same_as_nc-na-pc - angle_coeff @angle:nd-na-s4 harmonic 77.870 119.200 # SOURCE3 4 same_as_nc-na-s4 - angle_coeff @angle:nd-na-s6 harmonic 80.300 119.240 # SOURCE3 4 same_as_nc-na-s6 - angle_coeff @angle:nd-na-s harmonic 77.910 122.260 # SOURCE3 4 same_as_nc-na-s - angle_coeff @angle:nd-na-sh harmonic 80.100 120.500 # SOURCE3 4 same_as_nc-na-sh - angle_coeff @angle:nd-na-ss harmonic 79.650 120.500 # SOURCE3 4 same_as_nc-na-ss - angle_coeff @angle:nh-na-nh harmonic 66.770 123.600 # SOURCE3 1 - angle_coeff @angle:nh-na-os harmonic 69.650 111.370 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-na-p2 harmonic 61.900 120.860 # SOURCE3 1 - angle_coeff @angle:nh-na-pc harmonic 62.500 120.380 # SOURCE3 6 1.3513 - angle_coeff @angle:nh-na-pd harmonic 62.500 120.380 # SOURCE3 6 same_as_nh-na-pc - angle_coeff @angle:nh-na-ss harmonic 81.840 112.350 # SOURCE3 2 5.2951 - angle_coeff @angle:n-na-n harmonic 67.780 123.800 # SOURCE3 1 - angle_coeff @angle:n-na-nc harmonic 69.610 119.850 # SOURCE3 4 1.6156 - angle_coeff @angle:n-na-nd harmonic 69.610 119.850 # SOURCE3 4 same_as_n-na-nc - angle_coeff @angle:no-na-no harmonic 65.220 122.800 # SOURCE3 1 - angle_coeff @angle:no-na-os harmonic 70.300 106.550 # SOURCE3 1 0.0000 - angle_coeff @angle:no-na-pc harmonic 62.140 120.110 # SOURCE3 3 2.0821 - angle_coeff @angle:no-na-pd harmonic 62.140 120.110 # SOURCE3 3 same_as_no-na-pc - angle_coeff @angle:n-na-os harmonic 72.340 104.710 # SOURCE3 1 0.0000 - angle_coeff @angle:no-na-ss harmonic 80.360 114.950 # SOURCE3 1 0.0000 - angle_coeff @angle:n-na-p2 harmonic 61.990 121.350 # SOURCE3 1 - angle_coeff @angle:n-na-pc harmonic 62.650 120.640 # SOURCE3 3 2.0168 - angle_coeff @angle:n-na-pd harmonic 62.650 120.640 # SOURCE3 3 same_as_n-na-pc - angle_coeff @angle:n-na-ss harmonic 80.800 116.100 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-na-oh harmonic 68.130 122.200 # SOURCE3 1 - angle_coeff @angle:oh-na-p2 harmonic 62.330 120.760 # SOURCE3 1 - angle_coeff @angle:oh-na-pc harmonic 63.000 119.990 # SOURCE3 3 2.1734 - angle_coeff @angle:oh-na-pd harmonic 63.000 119.990 # SOURCE3 3 same_as_oh-na-pc - angle_coeff @angle:oh-na-ss harmonic 82.110 113.040 # SOURCE3 1 0.0000 - angle_coeff @angle:o-na-o harmonic 74.030 126.200 # SOURCE3 1 - angle_coeff @angle:o-na-os harmonic 70.760 118.390 # SOURCE3 1 0.0000 - angle_coeff @angle:o-na-p2 harmonic 62.830 122.800 # SOURCE3 1 - angle_coeff @angle:o-na-pc harmonic 63.490 122.340 # SOURCE3 3 1.2908 - angle_coeff @angle:o-na-pd harmonic 63.490 122.340 # SOURCE3 3 same_as_o-na-pc - angle_coeff @angle:os-na-os harmonic 71.290 104.450 # SOURCE3 2 0.0983 - angle_coeff @angle:os-na-p2 harmonic 62.590 117.860 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-p3 harmonic 66.040 104.700 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-p5 harmonic 65.290 111.410 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-pc harmonic 62.490 119.910 # SOURCE3 3 1.9002 - angle_coeff @angle:os-na-pd harmonic 62.490 119.910 # SOURCE3 3 same_as_os-na-pc - angle_coeff @angle:os-na-s4 harmonic 82.020 105.880 # SOURCE3 2 0.0000 - angle_coeff @angle:os-na-s6 harmonic 82.010 112.000 # SOURCE3 2 0.0000 - angle_coeff @angle:os-na-ss harmonic 82.680 109.640 # SOURCE3 3 4.1395 - angle_coeff @angle:p2-na-p2 harmonic 60.320 120.910 # SOURCE3 1 - angle_coeff @angle:p2-na-p3 harmonic 59.150 124.800 # SOURCE3 1 - angle_coeff @angle:p2-na-p5 harmonic 60.140 123.990 # SOURCE3 1 - angle_coeff @angle:p2-na-pc harmonic 60.660 120.720 # SOURCE3 3 0.2407 - angle_coeff @angle:p2-na-pd harmonic 60.660 120.720 # SOURCE3 3 same_as_p2-na-pc - angle_coeff @angle:p2-na-s4 harmonic 74.880 122.470 # SOURCE3 1 - angle_coeff @angle:p2-na-s6 harmonic 76.310 122.500 # SOURCE3 1 - angle_coeff @angle:p2-na-s harmonic 75.690 121.850 # SOURCE3 1 - angle_coeff @angle:p2-na-sh harmonic 76.680 121.750 # SOURCE3 1 - angle_coeff @angle:p2-na-ss harmonic 76.380 121.880 # SOURCE3 1 - angle_coeff @angle:p3-na-p3 harmonic 58.510 126.600 # SOURCE3 1 - angle_coeff @angle:p3-na-pc harmonic 59.780 123.320 # SOURCE3 3 4.1781 - angle_coeff @angle:p3-na-pd harmonic 59.780 123.320 # SOURCE3 3 same_as_p3-na-pc - angle_coeff @angle:p5-na-p5 harmonic 60.590 124.600 # SOURCE3 1 - angle_coeff @angle:p5-na-pc harmonic 60.760 122.690 # SOURCE3 3 3.6738 - angle_coeff @angle:p5-na-pd harmonic 60.760 122.690 # SOURCE3 3 same_as_p5-na-pc - angle_coeff @angle:p5-na-ss harmonic 78.220 118.520 # SOURCE3 1 0.0000 - angle_coeff @angle:pc-na-pc harmonic 60.940 120.780 # SOURCE3 27 1.6457 - angle_coeff @angle:pc-na-s4 harmonic 75.520 121.510 # SOURCE3 3 2.7242 - angle_coeff @angle:pc-na-s6 harmonic 76.990 121.550 # SOURCE3 3 2.7065 - angle_coeff @angle:pc-na-s harmonic 76.170 121.470 # SOURCE3 3 1.0668 - angle_coeff @angle:pc-na-sh harmonic 77.280 121.080 # SOURCE3 3 1.8942 - angle_coeff @angle:pc-na-ss harmonic 76.970 121.200 # SOURCE3 3 1.9295 - angle_coeff @angle:pd-na-pd harmonic 60.940 120.780 # SOURCE3 27 same_as_pc-na-pc - angle_coeff @angle:pd-na-s4 harmonic 75.520 121.510 # SOURCE3 3 same_as_pc-na-s4 - angle_coeff @angle:pd-na-s6 harmonic 76.990 121.550 # SOURCE3 3 same_as_pc-na-s6 - angle_coeff @angle:pd-na-s harmonic 76.170 121.470 # SOURCE3 3 same_as_pc-na-s - angle_coeff @angle:pd-na-sh harmonic 77.280 121.080 # SOURCE3 3 same_as_pc-na-sh - angle_coeff @angle:pd-na-ss harmonic 76.970 121.200 # SOURCE3 3 same_as_pc-na-ss - angle_coeff @angle:py-na-py harmonic 76.600 78.250 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-na-s4 harmonic 92.990 124.200 # SOURCE3 1 - angle_coeff @angle:s4-na-s6 harmonic 99.310 112.860 # SOURCE3 1 - angle_coeff @angle:s4-na-ss harmonic 99.570 111.920 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-na-s6 harmonic 96.930 123.200 # SOURCE3 1 - angle_coeff @angle:s6-na-ss harmonic 98.410 119.100 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-na-sh harmonic 96.720 124.600 # SOURCE3 1 - angle_coeff @angle:sh-na-ss harmonic 98.710 118.790 # SOURCE3 1 0.0000 - angle_coeff @angle:s-na-s harmonic 93.790 126.000 # SOURCE3 1 - angle_coeff @angle:s-na-ss harmonic 100.150 112.490 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-na-ss harmonic 100.760 113.240 # SOURCE3 2 6.6084 - angle_coeff @angle:sy-na-sy harmonic 96.930 123.200 # SOURCE3 1 - angle_coeff @angle:ca-nb-ca harmonic 68.590 115.860 # SOURCE3 46 1.1645 - angle_coeff @angle:ca-nb-cp harmonic 68.010 118.040 # SOURCE4 58 0.7819 - angle_coeff @angle:ca-nb-cq harmonic 68.010 118.040 # SOURCE4 58 same as ca-nb-cp - angle_coeff @angle:ca-nb-nb harmonic 69.370 118.890 # SOURCE3 10 0.6031 - angle_coeff @angle:cp-nb-nb harmonic 68.790 121.110 # SOURCE4 12 0.4315 - angle_coeff @angle:nb-nb-nb harmonic 70.440 121.040 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n-br harmonic 66.590 116.200 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n-c harmonic 61.850 120.770 # SOURCE3 5 2.6390 - angle_coeff @angle:br-n-ca harmonic 62.070 118.190 # SOURCE3 1 - angle_coeff @angle:br-n-cc harmonic 62.340 118.190 # SOURCE3 1 same_as_br-n-cd - angle_coeff @angle:br-n-cd harmonic 62.340 118.190 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n-c1 harmonic 73.520 102.690 # SOURCE3 1 - angle_coeff @angle:c1-n-ca harmonic 65.900 118.880 # SOURCE3 1 - angle_coeff @angle:c1-n-cc harmonic 67.020 118.880 # SOURCE3 1 same_as_c1-n-cd - angle_coeff @angle:c1-n-cd harmonic 67.020 118.880 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-c2 harmonic 65.180 116.750 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-c3 harmonic 63.060 119.980 # SOURCE4 23 2.3373 - angle_coeff @angle:c2-n-ca harmonic 64.880 116.540 # SOURCE3 1 - angle_coeff @angle:c2-n-cc harmonic 65.850 116.540 # SOURCE3 1 same_as_c2-n-cd - angle_coeff @angle:c2-n-cd harmonic 65.850 116.540 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-hn harmonic 47.330 118.360 # SOURCE4 40 1.8005 - angle_coeff @angle:c3-n-c3 harmonic 63.130 115.560 # SOURCE4 392 2.0191 - angle_coeff @angle:c3-n-ca harmonic 62.760 119.960 # SOURCE4 165 2.0808 - angle_coeff @angle:c3-n-cc harmonic 63.380 120.810 # SOURCE4 172 1.6565 - angle_coeff @angle:c3-n-cd harmonic 63.240 121.340 # SOURCE4 95 1.0297 - angle_coeff @angle:c3-n-cy harmonic 62.510 117.110 # SOURCE4 49 1.0344 - angle_coeff @angle:c3-n-hn harmonic 46.040 116.780 # SOURCE3 39 2.1985 - angle_coeff @angle:c3-n-n2 harmonic 64.890 121.680 # SOURCE4 52 1.3175 - angle_coeff @angle:c3-n-n harmonic 66.400 114.820 # SOURCE4 9 0.7008 - angle_coeff @angle:c3-n-nc harmonic 66.990 115.190 # SOURCE4 41 0.8150 - angle_coeff @angle:c3-n-nd harmonic 66.870 115.310 # SOURCE4 7 0.9993 - angle_coeff @angle:c3-n-oh harmonic 66.880 113.050 # SOURCE4 31 0.8144 - angle_coeff @angle:c3-n-os harmonic 66.990 112.650 # SOURCE4 16 1.5399 - angle_coeff @angle:c3-n-sy harmonic 76.610 121.270 # SOURCE4 5 1.1298 - angle_coeff @angle:ca-n-ca harmonic 64.310 117.390 # SOURCE4 39 1.6465 - angle_coeff @angle:ca-n-cc harmonic 64.270 121.000 # SOURCE4 16 1.8986 - angle_coeff @angle:ca-n-cd harmonic 68.060 107.900 # SOURCE4 18 0.3512 - angle_coeff @angle:ca-n-cl harmonic 61.550 117.720 # SOURCE3 1 - angle_coeff @angle:ca-n-f harmonic 64.620 114.920 # SOURCE3 1 - angle_coeff @angle:ca-n-hn harmonic 47.360 115.940 # SOURCE4 537 1.8890 - angle_coeff @angle:ca-n-i harmonic 56.580 119.300 # SOURCE3 1 - angle_coeff @angle:ca-n-n2 harmonic 65.720 122.170 # SOURCE4 5 0.2545 - angle_coeff @angle:ca-n-n4 harmonic 64.150 122.980 # SOURCE3 1 - angle_coeff @angle:ca-n-n harmonic 66.300 118.540 # SOURCE4 21 0.3399 - angle_coeff @angle:ca-n-na harmonic 66.330 119.310 # SOURCE4 16 0.3168 - angle_coeff @angle:ca-n-nc harmonic 68.180 114.630 # SOURCE4 5 0.3030 - angle_coeff @angle:ca-n-nd harmonic 68.570 113.030 # SOURCE3 1 same_as_ca-n-nc - angle_coeff @angle:ca-n-nh harmonic 66.600 116.450 # SOURCE3 1 - angle_coeff @angle:ca-n-p2 harmonic 62.890 112.320 # SOURCE3 1 - angle_coeff @angle:ca-n-p3 harmonic 58.640 125.110 # SOURCE3 1 - angle_coeff @angle:ca-n-s4 harmonic 75.900 118.400 # SOURCE3 1 - angle_coeff @angle:ca-n-s6 harmonic 78.480 117.320 # SOURCE3 1 - angle_coeff @angle:ca-n-ss harmonic 78.660 116.600 # SOURCE3 1 - angle_coeff @angle:c-n-c1 harmonic 68.470 117.040 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-c2 harmonic 65.090 122.150 # SOURCE3 9 5.1016 - angle_coeff @angle:c-n-c3 harmonic 63.920 121.350 # SOURCE3 54 2.3808 - angle_coeff @angle:c3-nc-cd harmonic 67.600 109.510 # SOURCE3 9 5.4142 - angle_coeff @angle:c-n-c harmonic 65.330 127.140 # SOURCE4 514 2.0111 - angle_coeff @angle:c-n-ca harmonic 64.290 123.710 # SOURCE3 10 3.8159 - angle_coeff @angle:ca-nc-ca harmonic 70.730 109.950 # SOURCE3 1 - angle_coeff @angle:ca-nc-cd harmonic 72.670 104.240 # SOURCE4 187 1.2216 - angle_coeff @angle:ca-nc-n harmonic 73.700 104.690 # SOURCE3 1 - angle_coeff @angle:ca-nc-na harmonic 74.610 102.630 # SOURCE4 13 0.2570 - angle_coeff @angle:ca-nc-os harmonic 73.070 104.500 # SOURCE4 9 0.1740 - angle_coeff @angle:ca-nc-ss harmonic 85.860 116.290 # SOURCE3 1 - angle_coeff @angle:c-n-cc harmonic 65.240 124.190 # SOURCE3 57 2.2262 - angle_coeff @angle:c-nc-ca harmonic 66.430 120.660 # SOURCE3 1 - angle_coeff @angle:cc-n-cc harmonic 68.800 108.920 # SOURCE3 11 0.3167 - angle_coeff @angle:cc-nc-cc harmonic 68.600 110.190 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-nc-cd harmonic 70.480 107.470 # SOURCE3 26 5.4053 - angle_coeff @angle:c-nc-cd harmonic 66.550 120.320 # SOURCE4 76 0.9196 - angle_coeff @angle:cc-n-cl harmonic 62.010 117.720 # SOURCE3 1 same_as_cd-n-cl - angle_coeff @angle:cc-nc-na harmonic 73.380 102.970 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-nc-nd harmonic 72.540 107.940 # SOURCE3 6 1.4052 - angle_coeff @angle:c-n-cd harmonic 65.240 124.190 # SOURCE3 57 2.2262 - angle_coeff @angle:cd-nc-cd harmonic 68.020 119.060 # SOURCE4 7 0.1559 - angle_coeff @angle:cd-nc-n harmonic 69.430 118.060 # SOURCE4 60 1.8266 - angle_coeff @angle:cd-nc-na harmonic 74.240 103.730 # SOURCE3 122 2.3292 - angle_coeff @angle:cd-nc-nc harmonic 72.470 106.430 # SOURCE4 9 0.7064 - angle_coeff @angle:cd-nc-os harmonic 73.170 104.300 # SOURCE4 58 1.0231 - angle_coeff @angle:cd-nc-ss harmonic 88.980 108.340 # SOURCE4 33 1.3882 - angle_coeff @angle:c-n-ce harmonic 62.210 131.830 # SOURCE4 146 1.3048 - angle_coeff @angle:cc-n-f harmonic 65.610 114.920 # SOURCE3 1 same_as_cd-n-f - angle_coeff @angle:cc-n-hn harmonic 48.080 118.710 # SOURCE4 170 2.2963 - angle_coeff @angle:cc-n-i harmonic 56.610 119.300 # SOURCE3 1 same_as_cd-n-i - angle_coeff @angle:c-n-cl harmonic 62.720 116.350 # SOURCE4 11 0.6829 - angle_coeff @angle:cc-n-n2 harmonic 70.090 110.870 # SOURCE3 1 same_as_cd-n-n2 - angle_coeff @angle:cc-n-n harmonic 66.530 121.370 # SOURCE3 1 same_as_cd-n-n - angle_coeff @angle:cc-n-na harmonic 67.870 117.570 # SOURCE3 1 same_as_cd-n-na - angle_coeff @angle:cc-n-nc harmonic 70.120 111.950 # SOURCE4 13 0.6972 - angle_coeff @angle:cc-n-nh harmonic 67.300 117.520 # SOURCE3 1 same_as_cd-n-nh - angle_coeff @angle:cc-n-no harmonic 66.400 115.920 # SOURCE3 1 same_as_cd-n-no - angle_coeff @angle:cc-n-o harmonic 70.070 120.540 # SOURCE3 1 same_as_cd-n-o - angle_coeff @angle:cc-n-oh harmonic 67.320 118.150 # SOURCE3 1 same_as_cd-n-oh - angle_coeff @angle:cc-n-os harmonic 68.060 115.560 # SOURCE3 1 same_as_cd-n-os - angle_coeff @angle:cc-n-p2 harmonic 63.340 112.320 # SOURCE3 1 same_as_cd-n-p2 - angle_coeff @angle:cc-n-p3 harmonic 59.020 125.110 # SOURCE3 1 same_as_cd-n-p3 - angle_coeff @angle:cc-n-p5 harmonic 61.710 121.000 # SOURCE3 1 same_as_cd-n-p5 - angle_coeff @angle:cc-n-s4 harmonic 76.360 118.400 # SOURCE3 1 same_as_cd-n-s4 - angle_coeff @angle:cc-n-s6 harmonic 79.070 117.320 # SOURCE3 1 same_as_cd-n-s6 - angle_coeff @angle:cc-n-s harmonic 76.920 118.290 # SOURCE3 1 same_as_cd-n-s - angle_coeff @angle:cc-n-sh harmonic 78.020 119.130 # SOURCE3 1 same_as_cd-n-sh - angle_coeff @angle:cc-n-ss harmonic 79.250 116.600 # SOURCE3 2 same_as_cd-n-ss - angle_coeff @angle:c-n-cx harmonic 64.220 122.070 # SOURCE4 11 1.9478 - angle_coeff @angle:c-n-cy harmonic 72.260 94.230 # SOURCE4 270 1.3777 - angle_coeff @angle:cd-n-cd harmonic 68.800 108.920 # SOURCE3 11 same_as_cc-n-cc - angle_coeff @angle:cd-n-cl harmonic 62.010 117.720 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-f harmonic 65.610 114.920 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-hn harmonic 47.860 119.820 # SOURCE4 106 1.1020 - angle_coeff @angle:cd-n-i harmonic 56.610 119.300 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-n2 harmonic 70.090 110.870 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-n harmonic 66.530 121.370 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-na harmonic 67.870 117.570 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-nd harmonic 69.680 113.030 # SOURCE3 1 same_as_cc-n-nc - angle_coeff @angle:cd-n-nh harmonic 67.300 117.520 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-no harmonic 66.400 115.920 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-o harmonic 70.070 120.540 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-oh harmonic 67.320 118.150 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-os harmonic 68.060 115.560 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p2 harmonic 63.340 112.320 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p3 harmonic 59.020 125.110 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p5 harmonic 61.710 121.000 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s4 harmonic 76.360 118.400 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s6 harmonic 79.070 117.320 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s harmonic 76.920 118.290 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-sh harmonic 78.020 119.130 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-ss harmonic 79.250 116.600 # SOURCE3 2 1.8318 - angle_coeff @angle:ce-n-cy harmonic 64.680 111.970 # SOURCE4 142 2.1245 - angle_coeff @angle:c-n-f harmonic 68.300 108.630 # SOURCE3 3 4.6785 - angle_coeff @angle:cf-n-cy harmonic 64.910 110.790 # SOURCE4 10 1.1677 - angle_coeff @angle:c-n-hn harmonic 49.210 118.460 # SOURCE3 157 2.4094 - angle_coeff @angle:c-n-i harmonic 56.340 120.380 # SOURCE3 5 2.1600 - angle_coeff @angle:cl-n-cl harmonic 63.240 111.690 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-n2 harmonic 68.060 120.590 # SOURCE3 9 3.2410 - angle_coeff @angle:c-n-n3 harmonic 67.130 120.430 # SOURCE3 5 0.9481 - angle_coeff @angle:c-n-n4 harmonic 68.850 112.320 # SOURCE3 5 1.2622 - angle_coeff @angle:c-n-n harmonic 68.180 118.420 # SOURCE3 10 2.8922 - angle_coeff @angle:c-n-na harmonic 68.250 119.200 # SOURCE3 11 2.3032 - angle_coeff @angle:na-nc-nd harmonic 75.970 105.470 # SOURCE3 6 0.6349 - angle_coeff @angle:c-n-nc harmonic 67.170 125.230 # SOURCE4 72 2.1204 - angle_coeff @angle:nc-nc-nd harmonic 73.150 111.150 # SOURCE3 3 same_as_nc-nd-nd - angle_coeff @angle:c-n-nd harmonic 67.140 124.930 # SOURCE4 12 2.2148 - angle_coeff @angle:nd-nc-os harmonic 74.420 107.220 # SOURCE3 3 0.4707 - angle_coeff @angle:c-n-nh harmonic 68.020 117.810 # SOURCE4 21 1.5935 - angle_coeff @angle:c-n-no harmonic 66.470 118.160 # SOURCE3 4 5.4870 - angle_coeff @angle:c-n-o harmonic 71.640 118.900 # SOURCE3 9 5.4085 - angle_coeff @angle:c-n-oh harmonic 69.530 113.390 # SOURCE3 6 1.3345 - angle_coeff @angle:c-n-os harmonic 69.600 113.140 # SOURCE3 7 3.0839 - angle_coeff @angle:c-n-p2 harmonic 60.460 124.560 # SOURCE3 8 3.6907 - angle_coeff @angle:c-n-p3 harmonic 59.910 122.540 # SOURCE3 9 4.4802 - angle_coeff @angle:c-n-p4 harmonic 60.710 123.440 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-p5 harmonic 60.230 128.500 # SOURCE4 6 0.5353 - angle_coeff @angle:c-n-pc harmonic 60.840 122.230 # SOURCE3 3 2.8787 - angle_coeff @angle:c-n-pd harmonic 60.840 122.230 # SOURCE3 3 same_as_c-n-pc - angle_coeff @angle:c-n-s4 harmonic 76.060 120.410 # SOURCE3 4 3.1760 - angle_coeff @angle:c-n-s6 harmonic 77.030 125.010 # SOURCE4 13 1.6314 - angle_coeff @angle:c-n-s harmonic 74.720 126.550 # SOURCE3 3 4.3365 - angle_coeff @angle:c-n-sh harmonic 78.300 119.540 # SOURCE3 4 1.7681 - angle_coeff @angle:c-n-ss harmonic 78.430 120.370 # SOURCE3 7 1.4450 - angle_coeff @angle:c-n-sy harmonic 77.090 124.810 # SOURCE4 51 1.0517 - angle_coeff @angle:cx-n-hn harmonic 46.260 118.580 # SOURCE4 5 0.3288 - angle_coeff @angle:cx-n-os harmonic 97.400 54.040 # SOURCE3 1 0.0000 - angle_coeff @angle:cy-n-hn harmonic 45.340 119.000 # SOURCE4 65 1.3840 - angle_coeff @angle:c3-nd-cc harmonic 67.600 109.510 # SOURCE3 9 same_as_c3-nc-cd - angle_coeff @angle:ca-nd-ca harmonic 70.730 109.950 # SOURCE3 1 same_as_ca-nc-ca - angle_coeff @angle:ca-nd-cc harmonic 72.240 105.470 # SOURCE4 250 2.4919 - angle_coeff @angle:ca-nd-n harmonic 73.580 104.690 # SOURCE3 1 same_as_ca-nc-n - angle_coeff @angle:ca-nd-na harmonic 74.060 104.160 # SOURCE3 1 same_as_ca-nc-na - angle_coeff @angle:ca-nd-nc harmonic 73.550 108.410 # SOURCE4 9 0.1575 - angle_coeff @angle:ca-nd-os harmonic 73.130 104.340 # SOURCE3 1 same_as_ca-nc-os - angle_coeff @angle:ca-nd-ss harmonic 85.860 116.290 # SOURCE3 1 same_as_ca-nc-ss - angle_coeff @angle:c-nd-ca harmonic 65.700 120.660 # SOURCE3 1 same_as_c-nc-ca - angle_coeff @angle:c-nd-cc harmonic 65.710 120.680 # SOURCE4 62 1.4340 - angle_coeff @angle:cc-nd-cc harmonic 68.900 116.040 # SOURCE4 10 0.2861 - angle_coeff @angle:cc-nd-cd harmonic 71.090 105.630 # SOURCE4 1214 2.1301 - angle_coeff @angle:cc-nd-n harmonic 73.800 104.150 # SOURCE3 4 same_as_cd-nc-n - angle_coeff @angle:cc-nd-na harmonic 74.240 103.730 # SOURCE3 122 2.3292 - angle_coeff @angle:cc-nd-nd harmonic 71.970 107.920 # SOURCE4 346 1.6831 - angle_coeff @angle:cc-nd-os harmonic 72.920 105.010 # SOURCE4 58 0.4186 - angle_coeff @angle:cc-nd-ss harmonic 89.270 107.640 # SOURCE4 12 0.4724 - angle_coeff @angle:cd-nd-cd harmonic 70.890 103.170 # SOURCE4 5 0.0317 - angle_coeff @angle:cd-nd-na harmonic 73.380 102.970 # SOURCE3 1 same_as_cc-nc-na - angle_coeff @angle:cd-nd-nc harmonic 72.540 107.940 # SOURCE3 6 1.4052 - angle_coeff @angle:na-nd-nc harmonic 75.970 105.470 # SOURCE3 6 0.6349 - angle_coeff @angle:nc-nd-nd harmonic 73.100 111.300 # SOURCE4 58 0.2082 - angle_coeff @angle:nc-nd-os harmonic 74.420 107.220 # SOURCE3 3 same_as_nd-nc-os - angle_coeff @angle:c1-ne-ca harmonic 60.080 152.480 # SOURCE4 8 1.5840 - angle_coeff @angle:c1-ne-cg harmonic 66.000 140.000 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-ne-ca harmonic 66.060 120.920 # SOURCE4 53 1.9651 - angle_coeff @angle:c2-ne-ce harmonic 67.330 118.170 # SOURCE3 3 1.2374 - angle_coeff @angle:c2-ne-cg harmonic 68.360 123.580 # SOURCE4 12 0.8560 - angle_coeff @angle:c2-ne-n2 harmonic 74.560 113.310 # SOURCE3 1 - angle_coeff @angle:c2-ne-ne harmonic 69.170 110.860 # SOURCE3 7 4.5874 - angle_coeff @angle:c2-ne-p2 harmonic 63.870 134.030 # SOURCE3 1 - angle_coeff @angle:c2-ne-pe harmonic 62.610 120.520 # SOURCE3 8 8.1381 - angle_coeff @angle:c2-ne-px harmonic 63.660 117.750 # SOURCE3 5 0.8581 - angle_coeff @angle:c2-ne-py harmonic 66.630 117.040 # SOURCE3 3 1.4398 - angle_coeff @angle:c2-ne-sx harmonic 77.140 111.980 # SOURCE3 3 0.4090 - angle_coeff @angle:c2-ne-sy harmonic 77.530 120.970 # SOURCE4 6 0.2394 - angle_coeff @angle:ca-ne-cf harmonic 65.630 121.760 # SOURCE4 9 1.9872 - angle_coeff @angle:ca-ne-n2 harmonic 69.660 114.270 # SOURCE4 9 0.4600 - angle_coeff @angle:ca-ne-nf harmonic 69.710 115.050 # SOURCE4 22 0.7409 - angle_coeff @angle:ca-ne-o harmonic 71.100 113.960 # SOURCE3 3 1.1253 - angle_coeff @angle:ca-ne-p2 harmonic 65.650 118.090 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ne-s harmonic 83.220 120.110 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ne-c2 harmonic 67.860 118.530 # SOURCE3 3 3.2058 - angle_coeff @angle:ce-ne-n2 harmonic 71.160 111.190 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-o harmonic 72.260 112.160 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-p2 harmonic 66.250 117.020 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-s harmonic 84.980 116.280 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-n1 harmonic 71.710 120.200 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ne-n2 harmonic 73.160 113.390 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-o harmonic 74.430 114.700 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ne-p2 harmonic 66.960 119.570 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-s harmonic 86.420 117.700 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ne-sy harmonic 78.040 116.050 # SOURCE4 6 1.2661 - angle_coeff @angle:n2-ne-n2 harmonic 78.590 107.220 # SOURCE3 1 - angle_coeff @angle:n2-ne-ne harmonic 70.940 110.720 # SOURCE3 9 6.1488 - angle_coeff @angle:n2-ne-o harmonic 78.090 114.100 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-p2 harmonic 72.370 109.660 # SOURCE3 1 - angle_coeff @angle:n2-ne-pe harmonic 66.510 112.150 # SOURCE3 7 6.5273 - angle_coeff @angle:n2-ne-px harmonic 65.740 115.970 # SOURCE3 3 1.9854 - angle_coeff @angle:n2-ne-py harmonic 69.010 114.600 # SOURCE3 3 2.9261 - angle_coeff @angle:n2-ne-s harmonic 90.200 115.900 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-sx harmonic 80.750 107.290 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-sy harmonic 82.850 111.210 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-ne-o harmonic 72.280 110.450 # SOURCE3 10 1.8535 - angle_coeff @angle:ne-ne-p2 harmonic 67.420 114.390 # SOURCE3 6 4.0528 - angle_coeff @angle:ne-ne-s harmonic 85.550 115.950 # SOURCE3 6 3.4604 - angle_coeff @angle:o-ne-o harmonic 76.910 124.090 # SOURCE3 2 8.7534 - angle_coeff @angle:o-ne-pe harmonic 61.880 132.320 # SOURCE3 11 23.9559 - angle_coeff @angle:o-ne-px harmonic 68.040 110.620 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ne-py harmonic 71.120 110.790 # SOURCE3 4 1.6818 - angle_coeff @angle:o-ne-s harmonic 91.120 117.190 # SOURCE3 2 0.0225 - angle_coeff @angle:o-ne-sx harmonic 80.740 108.920 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ne-sy harmonic 83.600 111.340 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-pe harmonic 65.270 116.810 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-px harmonic 62.490 128.350 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-py harmonic 65.650 123.470 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-sx harmonic 80.480 112.120 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-sy harmonic 81.800 115.730 # SOURCE3 1 0.0000 - angle_coeff @angle:pe-ne-s harmonic 83.520 115.730 # SOURCE3 1 0.0000 - angle_coeff @angle:px-ne-s harmonic 78.540 131.840 # SOURCE3 1 0.0000 - angle_coeff @angle:py-ne-s harmonic 86.300 116.180 # SOURCE3 4 3.7135 - angle_coeff @angle:s-ne-s harmonic 109.960 120.870 # SOURCE3 1 0.0000 - angle_coeff @angle:s-ne-sx harmonic 101.960 112.960 # SOURCE3 1 0.0000 - angle_coeff @angle:s-ne-sy harmonic 102.420 119.630 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nf-ca harmonic 63.220 137.740 # SOURCE3 1 same_as_c1-ne-ca - angle_coeff @angle:c1-nf-ch harmonic 66.000 140.000 # SOURCE2 1 same_as_c1-ne-cg - angle_coeff @angle:c2-nf-ca harmonic 66.690 118.670 # SOURCE3 2 same_as_c2-ne-ca - angle_coeff @angle:c2-nf-cf harmonic 67.330 118.170 # SOURCE3 3 same_as_c2-ne-ce - angle_coeff @angle:c2-nf-n2 harmonic 74.560 113.310 # SOURCE3 1 same_as_c2-ne-n2 - angle_coeff @angle:c2-nf-nf harmonic 69.170 110.860 # SOURCE3 7 same_as_c2-ne-ne - angle_coeff @angle:c2-nf-p2 harmonic 63.870 134.030 # SOURCE3 1 same_as_c2-ne-p2 - angle_coeff @angle:c2-nf-pf harmonic 62.610 120.520 # SOURCE3 8 same_as_c2-ne-pe - angle_coeff @angle:c2-nf-px harmonic 63.660 117.750 # SOURCE3 5 same_as_c2-ne-px - angle_coeff @angle:c2-nf-py harmonic 66.630 117.040 # SOURCE3 3 same_as_c2-ne-py - angle_coeff @angle:c2-nf-sx harmonic 77.140 111.980 # SOURCE3 3 same_as_c2-ne-sx - angle_coeff @angle:c2-nf-sy harmonic 79.580 114.810 # SOURCE3 3 same_as_c2-ne-sy - angle_coeff @angle:ca-nf-ce harmonic 65.450 122.300 # SOURCE4 6 1.8938 - angle_coeff @angle:ca-nf-n2 harmonic 70.020 113.110 # SOURCE3 2 same_as_ca-ne-n2 - angle_coeff @angle:ca-nf-ne harmonic 69.660 115.190 # SOURCE4 22 0.6536 - angle_coeff @angle:ca-nf-o harmonic 71.100 113.960 # SOURCE3 3 same_as_ca-ne-o - angle_coeff @angle:ca-nf-p2 harmonic 65.650 118.090 # SOURCE3 1 same_as_ca-ne-p2 - angle_coeff @angle:ca-nf-s harmonic 83.220 120.110 # SOURCE3 1 same_as_ca-ne-s - angle_coeff @angle:c-nf-c2 harmonic 67.770 118.530 # SOURCE3 3 same_as_c-ne-c2 - angle_coeff @angle:cf-nf-n2 harmonic 71.160 111.190 # SOURCE3 1 same_as_ce-ne-n2 - angle_coeff @angle:cf-nf-o harmonic 72.260 112.160 # SOURCE3 1 same_as_ce-ne-o - angle_coeff @angle:cf-nf-p2 harmonic 66.250 117.020 # SOURCE3 1 same_as_ce-ne-p2 - angle_coeff @angle:cf-nf-s harmonic 84.980 116.280 # SOURCE3 1 same_as_ce-ne-s - angle_coeff @angle:ch-nf-n1 harmonic 71.710 120.200 # SOURCE2 1 same_as_cg-ne-n1 - angle_coeff @angle:ch-nf-n2 harmonic 73.160 113.390 # SOURCE3 1 same_as_cg-ne-n2 - angle_coeff @angle:ch-nf-o harmonic 74.430 114.700 # SOURCE2 1 same_as_cg-ne-o - angle_coeff @angle:ch-nf-p2 harmonic 66.960 119.570 # SOURCE3 1 same_as_cg-ne-p2 - angle_coeff @angle:ch-nf-s harmonic 86.420 117.700 # SOURCE3 1 same_as_cg-ne-s - angle_coeff @angle:f-n-f harmonic 67.900 102.980 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-nf-n2 harmonic 78.590 107.220 # SOURCE3 1 same_as_n2-ne-n2 - angle_coeff @angle:n2-nf-nf harmonic 70.940 110.720 # SOURCE3 9 same_as_n2-ne-ne - angle_coeff @angle:n2-nf-o harmonic 78.090 114.100 # SOURCE3 1 same_as_n2-ne-o - angle_coeff @angle:n2-nf-p2 harmonic 72.370 109.660 # SOURCE3 1 same_as_n2-ne-p2 - angle_coeff @angle:n2-nf-pf harmonic 66.510 112.150 # SOURCE3 7 same_as_n2-ne-pe - angle_coeff @angle:n2-nf-px harmonic 65.740 115.970 # SOURCE3 3 same_as_n2-ne-px - angle_coeff @angle:n2-nf-py harmonic 69.010 114.600 # SOURCE3 3 same_as_n2-ne-py - angle_coeff @angle:n2-nf-s harmonic 90.200 115.900 # SOURCE3 1 same_as_n2-ne-s - angle_coeff @angle:n2-nf-sx harmonic 80.750 107.290 # SOURCE3 1 same_as_n2-ne-sx - angle_coeff @angle:n2-nf-sy harmonic 82.850 111.210 # SOURCE3 1 same_as_n2-ne-sy - angle_coeff @angle:nf-nf-o harmonic 72.280 110.450 # SOURCE3 10 same_as_ne-ne-o - angle_coeff @angle:nf-nf-p2 harmonic 67.420 114.390 # SOURCE3 6 same_as_ne-ne-p2 - angle_coeff @angle:nf-nf-s harmonic 85.550 115.950 # SOURCE3 6 same_as_ne-ne-s - angle_coeff @angle:o-nf-o harmonic 76.910 124.090 # SOURCE3 2 same_as_o-ne-o - angle_coeff @angle:o-nf-pf harmonic 61.880 132.320 # SOURCE3 11 same_as_o-ne-pe - angle_coeff @angle:o-nf-px harmonic 68.040 110.620 # SOURCE3 1 same_as_o-ne-px - angle_coeff @angle:o-nf-py harmonic 71.120 110.790 # SOURCE3 4 same_as_o-ne-py - angle_coeff @angle:o-nf-s harmonic 91.120 117.190 # SOURCE3 2 same_as_o-ne-s - angle_coeff @angle:o-nf-sx harmonic 80.740 108.920 # SOURCE3 1 same_as_o-ne-sx - angle_coeff @angle:o-nf-sy harmonic 83.600 111.340 # SOURCE3 1 same_as_o-ne-sy - angle_coeff @angle:p2-nf-pf harmonic 65.270 116.810 # SOURCE3 1 same_as_p2-ne-pe - angle_coeff @angle:p2-nf-px harmonic 62.490 128.350 # SOURCE3 1 same_as_p2-ne-px - angle_coeff @angle:p2-nf-py harmonic 65.650 123.470 # SOURCE3 1 same_as_p2-ne-py - angle_coeff @angle:p2-nf-sx harmonic 80.480 112.120 # SOURCE3 1 same_as_p2-ne-sx - angle_coeff @angle:p2-nf-sy harmonic 81.800 115.730 # SOURCE3 1 same_as_p2-ne-sy - angle_coeff @angle:pf-nf-s harmonic 83.520 115.730 # SOURCE3 1 same_as_pe-ne-s - angle_coeff @angle:px-nf-s harmonic 78.540 131.840 # SOURCE3 1 same_as_px-ne-s - angle_coeff @angle:py-nf-s harmonic 86.300 116.180 # SOURCE3 4 same_as_py-ne-s - angle_coeff @angle:s-nf-s harmonic 109.960 120.870 # SOURCE3 1 same_as_s-ne-s - angle_coeff @angle:s-nf-sx harmonic 101.960 112.960 # SOURCE3 1 same_as_s-ne-sx - angle_coeff @angle:s-nf-sy harmonic 102.420 119.630 # SOURCE3 1 same_as_s-ne-sy - angle_coeff @angle:br-nh-br harmonic 67.090 106.270 # SOURCE3 1 - angle_coeff @angle:br-nh-ca harmonic 62.040 111.880 # SOURCE3 1 0.0000 - angle_coeff @angle:br-nh-hn harmonic 42.110 101.560 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nh-c1 harmonic 68.330 116.980 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nh-c2 harmonic 66.360 122.710 # SOURCE4 5 1.0077 - angle_coeff @angle:c1-nh-ca harmonic 66.220 122.360 # SOURCE3 3 1.2016 - angle_coeff @angle:c1-nh-hn harmonic 49.550 117.300 # SOURCE4 8 0.7120 - angle_coeff @angle:c2-nh-c2 harmonic 65.540 124.500 # SOURCE4 43 1.7515 - angle_coeff @angle:c2-nh-c3 harmonic 63.170 123.710 # SOURCE3 8 3.5348 - angle_coeff @angle:c2-nh-ca harmonic 64.590 127.340 # SOURCE4 97 2.4321 - angle_coeff @angle:c2-nh-cc harmonic 64.990 125.770 # SOURCE4 6 1.4868 - angle_coeff @angle:c2-nh-cd harmonic 64.840 126.330 # SOURCE4 5 0.9167 - angle_coeff @angle:c2-nh-cx harmonic 63.080 124.440 # SOURCE4 10 1.6817 - angle_coeff @angle:c2-nh-hn harmonic 49.620 114.890 # SOURCE4 1000 1.4571 - angle_coeff @angle:c2-nh-n2 harmonic 68.360 120.000 # SOURCE4 33 1.1823 - angle_coeff @angle:c2-nh-n3 harmonic 67.570 116.980 # SOURCE4 14 1.4183 - angle_coeff @angle:c2-nh-no harmonic 66.090 125.630 # SOURCE4 7 0.7554 - angle_coeff @angle:c2-nh-oh harmonic 69.450 112.510 # SOURCE4 12 1.1687 - angle_coeff @angle:c2-nh-os harmonic 69.270 112.930 # SOURCE4 6 0.3945 - angle_coeff @angle:c2-nh-sy harmonic 78.160 121.130 # SOURCE4 10 0.5133 - angle_coeff @angle:c3-nh-c3 harmonic 63.530 114.440 # SOURCE4 523 2.1428 - angle_coeff @angle:c3-nh-ca harmonic 64.560 117.770 # SOURCE3 8 1.7521 - angle_coeff @angle:c3-nh-cc harmonic 63.650 121.180 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-nh-cd harmonic 64.170 119.220 # SOURCE4 162 2.4515 - angle_coeff @angle:c3-nh-cf harmonic 63.620 119.920 # SOURCE4 20 1.8571 - angle_coeff @angle:c3-nh-cz harmonic 63.010 125.510 # SOURCE4 12 0.5177 - angle_coeff @angle:c3-nh-hn harmonic 46.460 114.950 # SOURCE3 19 2.4787 - angle_coeff @angle:c3-nh-n2 harmonic 67.890 112.350 # SOURCE3 9 4.0058 - angle_coeff @angle:c3-nh-n harmonic 67.100 111.710 # SOURCE4 6 2.4251 - angle_coeff @angle:c3-nh-na harmonic 66.920 112.430 # SOURCE4 8 1.4219 - angle_coeff @angle:c3-nh-p2 harmonic 60.930 123.350 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-nh-sy harmonic 78.350 116.120 # SOURCE4 13 1.2830 - angle_coeff @angle:ca-nh-ca harmonic 64.340 127.460 # SOURCE3 2 0.0002 - angle_coeff @angle:ca-nh-cc harmonic 63.730 129.910 # SOURCE4 29 1.3269 - angle_coeff @angle:ca-nh-cd harmonic 63.880 129.310 # SOURCE4 9 1.5610 - angle_coeff @angle:ca-nh-cl harmonic 62.010 113.150 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-cx harmonic 63.110 123.630 # SOURCE4 36 0.5899 - angle_coeff @angle:ca-nh-f harmonic 67.900 106.090 # SOURCE3 3 1.0660 - angle_coeff @angle:ca-nh-hn harmonic 49.080 116.130 # SOURCE4 1780 1.2853 - angle_coeff @angle:ca-nh-i harmonic 55.550 117.830 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-n1 harmonic 69.370 117.130 # HF/6-31G* 1 - angle_coeff @angle:ca-nh-n2 harmonic 67.820 121.110 # SOURCE4 19 0.9700 - angle_coeff @angle:ca-nh-n3 harmonic 68.180 114.210 # SOURCE3 6 2.2412 - angle_coeff @angle:ca-nh-n4 harmonic 68.560 108.940 # SOURCE3 5 0.6562 - angle_coeff @angle:ca-nh-n harmonic 68.070 116.150 # SOURCE4 12 0.8135 - angle_coeff @angle:ca-nh-na harmonic 68.580 114.540 # SOURCE3 8 0.7807 - angle_coeff @angle:ca-nh-nh harmonic 68.490 114.870 # SOURCE3 6 2.1432 - angle_coeff @angle:ca-nh-no harmonic 69.190 113.920 # SOURCE3 4 2.9561 - angle_coeff @angle:ca-nh-o harmonic 69.640 121.920 # SOURCE3 2 3.9630 - angle_coeff @angle:ca-nh-oh harmonic 69.150 112.800 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-os harmonic 69.930 110.170 # SOURCE3 3 0.6448 - angle_coeff @angle:ca-nh-p2 harmonic 61.620 125.270 # SOURCE3 8 5.1798 - angle_coeff @angle:ca-nh-p3 harmonic 60.110 125.700 # SOURCE3 3 5.7796 - angle_coeff @angle:ca-nh-p4 harmonic 61.180 124.010 # SOURCE3 3 2.5810 - angle_coeff @angle:ca-nh-p5 harmonic 61.760 125.610 # SOURCE3 3 0.5287 - angle_coeff @angle:ca-nh-s4 harmonic 78.630 115.620 # SOURCE3 3 0.3434 - angle_coeff @angle:ca-nh-s6 harmonic 77.920 123.530 # SOURCE4 33 2.0385 - angle_coeff @angle:ca-nh-s harmonic 75.150 122.540 # SOURCE3 3 2.7001 - angle_coeff @angle:ca-nh-sh harmonic 78.190 121.410 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-ss harmonic 78.160 121.500 # SOURCE3 3 2.6255 - angle_coeff @angle:ca-nh-sy harmonic 76.750 125.260 # SOURCE4 41 1.7517 - angle_coeff @angle:cc-nh-cx harmonic 63.320 122.820 # SOURCE4 42 1.1841 - angle_coeff @angle:cc-nh-hn harmonic 48.860 117.160 # SOURCE3 11 2.6137 - angle_coeff @angle:cc-nh-n2 harmonic 68.230 119.660 # SOURCE4 5 1.3903 - angle_coeff @angle:cc-nh-sy harmonic 77.480 122.910 # SOURCE4 23 1.2029 - angle_coeff @angle:cd-nh-cx harmonic 62.500 126.090 # SOURCE4 16 2.3269 - angle_coeff @angle:cd-nh-hn harmonic 48.860 117.160 # SOURCE3 11 2.6137 - angle_coeff @angle:ce-nh-hn harmonic 48.340 115.620 # SOURCE4 187 1.0421 - angle_coeff @angle:ce-nh-o harmonic 66.820 129.430 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-nh-sy harmonic 80.450 112.970 # SOURCE4 7 1.0636 - angle_coeff @angle:cf-nh-hn harmonic 48.620 115.620 # SOURCE4 16 1.3549 - angle_coeff @angle:cf-nh-o harmonic 67.070 129.430 # SOURCE3 1 same_as_ce-nh-o - angle_coeff @angle:cl-nh-cl harmonic 62.930 106.600 # SOURCE3 1 - angle_coeff @angle:cl-nh-hn harmonic 43.080 104.140 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-nh-cx harmonic 86.530 62.020 # SOURCE4 45 0.6189 - angle_coeff @angle:cx-nh-hn harmonic 45.790 118.890 # SOURCE4 8 0.1391 - angle_coeff @angle:cz-nh-hn harmonic 48.790 121.240 # SOURCE4 40 0.5682 - angle_coeff @angle:f-nh-f harmonic 66.930 101.700 # SOURCE3 1 0.0000 - angle_coeff @angle:f-nh-hn harmonic 49.800 101.230 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-hn harmonic 40.050 114.850 # SOURCE4 1108 2.0811 - angle_coeff @angle:hn-nh-i harmonic 36.550 107.570 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-n1 harmonic 52.310 110.570 # HF/6-31G* 1 - angle_coeff @angle:hn-nh-n2 harmonic 50.080 118.220 # SOURCE4 75 2.3319 - angle_coeff @angle:hn-nh-n3 harmonic 50.050 109.120 # SOURCE3 5 2.3680 - angle_coeff @angle:hn-nh-n4 harmonic 49.690 104.400 # SOURCE3 3 0.5056 - angle_coeff @angle:hn-nh-n harmonic 50.890 107.960 # SOURCE4 16 1.2025 - angle_coeff @angle:hn-nh-na harmonic 50.950 107.910 # SOURCE3 26 1.5528 - angle_coeff @angle:hn-nh-nh harmonic 50.320 110.640 # SOURCE4 8 1.3390 - angle_coeff @angle:hn-nh-no harmonic 50.990 109.930 # SOURCE4 7 0.2027 - angle_coeff @angle:hn-nh-o harmonic 52.990 116.450 # SOURCE3 2 0.6063 - angle_coeff @angle:hn-nh-oh harmonic 51.130 106.550 # SOURCE4 8 0.4590 - angle_coeff @angle:hn-nh-os harmonic 51.510 104.760 # SOURCE3 3 0.4883 - angle_coeff @angle:hn-nh-p2 harmonic 42.970 118.180 # SOURCE3 21 3.6927 - angle_coeff @angle:hn-nh-p3 harmonic 41.930 116.190 # SOURCE3 3 3.0539 - angle_coeff @angle:hn-nh-p4 harmonic 43.250 112.600 # SOURCE3 3 0.8237 - angle_coeff @angle:hn-nh-p5 harmonic 43.730 115.260 # SOURCE3 3 0.9168 - angle_coeff @angle:hn-nh-s4 harmonic 54.500 107.480 # SOURCE3 3 1.3960 - angle_coeff @angle:hn-nh-s harmonic 51.650 114.370 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-s6 harmonic 55.730 109.980 # SOURCE4 29 0.7478 - angle_coeff @angle:hn-nh-sh harmonic 54.760 112.250 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-ss harmonic 54.360 113.890 # SOURCE3 3 1.4030 - angle_coeff @angle:hn-nh-sy harmonic 54.780 111.230 # SOURCE4 62 1.1413 - angle_coeff @angle:i-nh-i harmonic 59.800 115.820 # SOURCE3 1 - angle_coeff @angle:n1-nh-n1 harmonic 75.130 106.710 # HF/6-31G* 1 - angle_coeff @angle:n2-nh-n2 harmonic 70.760 117.500 # SOURCE3 2 1.1907 - angle_coeff @angle:n2-nh-n3 harmonic 69.630 115.540 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-nh-o harmonic 70.400 126.060 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-nh-n3 harmonic 69.520 110.980 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-nh-n4 harmonic 68.150 108.360 # SOURCE3 1 0.0000 - angle_coeff @angle:na-nh-na harmonic 70.140 112.010 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-hn harmonic 39.730 117.850 # SOURCE3 15 2.3694 - angle_coeff @angle:nh-nh-nh harmonic 70.070 112.230 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-i harmonic 36.080 117.240 # SOURCE3 2 0.4435 - angle_coeff @angle:hn-n-n2 harmonic 49.620 118.330 # SOURCE3 5 2.2377 - angle_coeff @angle:hn-n-n3 harmonic 48.690 117.220 # SOURCE4 37 1.3737 - angle_coeff @angle:hn-n-n4 harmonic 48.900 112.680 # SOURCE3 3 1.9746 - angle_coeff @angle:hn-n-n harmonic 50.140 113.120 # SOURCE3 7 3.2954 - angle_coeff @angle:hn-n-na harmonic 50.400 113.550 # SOURCE3 8 1.9324 - angle_coeff @angle:hn-n-nc harmonic 50.760 115.240 # SOURCE4 10 0.4966 - angle_coeff @angle:hn-n-nh harmonic 49.740 113.130 # SOURCE4 12 1.2125 - angle_coeff @angle:hn-n-no harmonic 48.710 110.110 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-o harmonic 53.830 116.320 # SOURCE3 2 0.0175 - angle_coeff @angle:n-nh-o harmonic 72.070 115.630 # SOURCE3 1 - angle_coeff @angle:hn-n-oh harmonic 50.330 110.710 # SOURCE4 46 1.1278 - angle_coeff @angle:no-nh-no harmonic 72.070 108.550 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-os harmonic 50.520 109.820 # SOURCE4 12 0.6996 - angle_coeff @angle:hn-n-p2 harmonic 41.490 118.050 # SOURCE3 7 3.0564 - angle_coeff @angle:hn-n-p3 harmonic 40.240 119.630 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n-p4 harmonic 41.880 115.710 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-p5 harmonic 43.060 113.200 # SOURCE4 6 1.0341 - angle_coeff @angle:hn-n-s4 harmonic 52.120 112.460 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-s harmonic 52.060 114.920 # SOURCE3 2 0.0260 - angle_coeff @angle:hn-n-s6 harmonic 54.500 112.180 # SOURCE4 6 0.6101 - angle_coeff @angle:hn-n-sh harmonic 53.400 114.910 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-ss harmonic 53.620 115.600 # SOURCE3 3 0.6414 - angle_coeff @angle:hn-n-sy harmonic 54.450 112.340 # SOURCE4 38 0.6039 - angle_coeff @angle:oh-nh-oh harmonic 72.150 106.270 # SOURCE3 1 - angle_coeff @angle:o-nh-o harmonic 72.240 128.060 # SOURCE3 1 - angle_coeff @angle:os-nh-os harmonic 72.410 105.270 # SOURCE3 1 - angle_coeff @angle:p2-nh-p2 harmonic 61.230 127.330 # SOURCE3 2 2.7857 - angle_coeff @angle:p3-nh-p3 harmonic 59.950 125.080 # SOURCE3 1 - angle_coeff @angle:p5-nh-p5 harmonic 65.370 112.760 # SOURCE3 1 - angle_coeff @angle:s4-nh-s4 harmonic 100.210 112.390 # SOURCE3 1 - angle_coeff @angle:s6-nh-s6 harmonic 99.870 120.270 # SOURCE3 1 - angle_coeff @angle:sh-nh-sh harmonic 99.730 119.000 # SOURCE3 1 - angle_coeff @angle:s-nh-s harmonic 95.590 118.730 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-nh-ss harmonic 99.620 119.250 # SOURCE3 1 - angle_coeff @angle:i-n-i harmonic 60.660 118.200 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n-n2 harmonic 70.160 116.890 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n-n3 harmonic 68.020 117.940 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n-n4 harmonic 68.420 112.690 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n-na harmonic 69.610 117.380 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-n-nc harmonic 71.080 116.410 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-n-p2 harmonic 63.760 117.210 # SOURCE3 1 - angle_coeff @angle:nc-n-pc harmonic 63.550 117.210 # SOURCE3 1 0.0000 - angle_coeff @angle:nd-n-nd harmonic 70.860 116.410 # SOURCE3 1 same_as_nc-n-nc - angle_coeff @angle:nd-n-p2 harmonic 63.720 117.210 # SOURCE3 1 same_as_nc-n-p2 - angle_coeff @angle:nd-n-pd harmonic 63.510 117.210 # SOURCE3 1 same_as_nc-n-pc - angle_coeff @angle:nh-n-nh harmonic 69.100 115.180 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n-n harmonic 69.890 114.620 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n-no harmonic 68.520 108.660 # SOURCE3 1 0.0000 - angle_coeff @angle:br-no-o harmonic 58.480 113.190 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-no-o harmonic 71.340 116.630 # SOURCE3 6 0.0000 - angle_coeff @angle:c2-no-o harmonic 69.870 116.870 # SOURCE3 8 0.4200 - angle_coeff @angle:c3-no-o harmonic 66.960 116.560 # SOURCE3 6 0.3959 - angle_coeff @angle:ca-no-o harmonic 68.740 118.100 # SOURCE3 10 1.1524 - angle_coeff @angle:cc-no-o harmonic 70.340 117.520 # SOURCE4 198 0.6255 - angle_coeff @angle:cl-no-o harmonic 61.610 115.080 # SOURCE3 2 0.0000 - angle_coeff @angle:c-no-o harmonic 67.100 115.260 # SOURCE3 1 - angle_coeff @angle:hn-no-o harmonic 55.310 115.490 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-n-oh harmonic 72.050 107.260 # SOURCE3 1 0.0000 - angle_coeff @angle:i-no-o harmonic 54.600 116.310 # SOURCE3 2 0.0000 - angle_coeff @angle:n1-no-o harmonic 73.780 115.000 # HF/6-31G* 1 - angle_coeff @angle:n2-no-o harmonic 65.790 115.100 # SOURCE2 2 2.4000 - angle_coeff @angle:n3-no-o harmonic 72.010 115.560 # SOURCE3 6 0.6427 - angle_coeff @angle:n4-no-o harmonic 72.870 109.000 # SOURCE3 2 0.0000 - angle_coeff @angle:na-no-o harmonic 72.240 115.490 # SOURCE3 18 0.5640 - angle_coeff @angle:nh-no-o harmonic 74.080 115.710 # SOURCE3 8 0.4811 - angle_coeff @angle:n-no-o harmonic 71.670 115.410 # SOURCE3 8 0.3748 - angle_coeff @angle:no-no-o harmonic 59.920 112.380 # SOURCE3 4 0.0000 - angle_coeff @angle:o-n-o harmonic 73.390 128.610 # SOURCE3 3 1.0626 - angle_coeff @angle:o-no-o harmonic 77.150 125.130 # SOURCE4 461 0.7605 - angle_coeff @angle:o-no-oh harmonic 74.090 114.700 # SOURCE3 2 0.0000 - angle_coeff @angle:o-no-os harmonic 73.710 114.010 # SOURCE3 8 0.9778 - angle_coeff @angle:o-no-p2 harmonic 64.840 117.380 # SOURCE3 20 0.8083 - angle_coeff @angle:o-no-p3 harmonic 61.420 116.780 # SOURCE3 6 0.4929 - angle_coeff @angle:o-no-p4 harmonic 60.600 116.640 # SOURCE3 6 0.0089 - angle_coeff @angle:o-no-p5 harmonic 61.770 116.690 # SOURCE3 8 0.4507 - angle_coeff @angle:o-no-s4 harmonic 72.320 114.490 # SOURCE3 6 0.5674 - angle_coeff @angle:o-no-s6 harmonic 73.140 114.390 # SOURCE3 6 0.8311 - angle_coeff @angle:o-no-s harmonic 81.060 119.810 # SOURCE3 4 0.0042 - angle_coeff @angle:o-no-sh harmonic 79.650 116.100 # SOURCE3 2 0.0000 - angle_coeff @angle:o-no-ss harmonic 78.810 115.580 # SOURCE3 6 0.5860 - angle_coeff @angle:os-n-os harmonic 72.280 106.530 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n-p2 harmonic 61.200 119.620 # SOURCE3 1 - angle_coeff @angle:p3-n-p3 harmonic 62.850 108.730 # SOURCE3 3 0.2591 - angle_coeff @angle:p4-n-p4 harmonic 64.210 108.550 # SOURCE3 1 - angle_coeff @angle:p5-n-p5 harmonic 67.920 99.990 # SOURCE3 1 - angle_coeff @angle:pc-n-pc harmonic 60.950 119.620 # SOURCE3 1 0.0000 - angle_coeff @angle:pd-n-pd harmonic 60.950 119.620 # SOURCE3 1 same_as_pc-n-pc - angle_coeff @angle:s4-n-s4 harmonic 97.760 113.750 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-n-s6 harmonic 99.030 119.680 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n-sh harmonic 98.560 119.030 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n-s harmonic 93.680 126.000 # SOURCE3 1 - angle_coeff @angle:ss-n-ss harmonic 99.420 118.490 # SOURCE3 1 0.0000 - angle_coeff @angle:br-oh-ho harmonic 42.150 101.600 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-oh-ho harmonic 50.200 108.760 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-oh-ho harmonic 49.910 108.980 # SOURCE3 6 2.2379 - angle_coeff @angle:c3-oh-ho harmonic 47.090 108.160 # SOURCE3 42 1.3034 - angle_coeff @angle:ca-oh-ho harmonic 48.850 109.470 # SOURCE3 7 1.0405 - angle_coeff @angle:cc-oh-ho harmonic 50.060 106.970 # SOURCE4 63 1.4230 - angle_coeff @angle:cd-oh-ho harmonic 49.840 107.160 # SOURCE4 54 1.4035 - angle_coeff @angle:ce-oh-ho harmonic 49.700 106.840 # SOURCE4 23 1.5653 - angle_coeff @angle:cf-oh-ho harmonic 50.070 107.190 # SOURCE4 11 0.9954 - angle_coeff @angle:c-oh-ho harmonic 51.190 107.370 # SOURCE3 34 1.6830 - angle_coeff @angle:cl-oh-ho harmonic 43.560 102.400 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-oh-ho harmonic 49.640 106.170 # SOURCE3 3 0.0644 - angle_coeff @angle:cy-oh-ho harmonic 47.620 107.320 # SOURCE4 5 0.4955 - angle_coeff @angle:f-oh-ho harmonic 48.470 96.800 # SOURCE2 1 0.0000 - angle_coeff @angle:ho-oh-ho harmonic 41.930 104.800 # SOURCE2 1 0.0000 - angle_coeff @angle:ho-oh-i harmonic 35.670 107.980 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-n1 harmonic 52.550 107.810 # HF/6-31G* 1 - angle_coeff @angle:ho-oh-n2 harmonic 50.570 102.740 # SOURCE3 9 2.1286 - angle_coeff @angle:ho-oh-n3 harmonic 50.610 102.330 # SOURCE3 5 1.2591 - angle_coeff @angle:ho-oh-n4 harmonic 49.440 106.630 # SOURCE3 3 0.2770 - angle_coeff @angle:ho-oh-n harmonic 50.460 101.030 # SOURCE3 6 1.4086 - angle_coeff @angle:ho-oh-na harmonic 50.240 103.710 # SOURCE3 9 1.2590 - angle_coeff @angle:ho-oh-nh harmonic 49.970 102.420 # SOURCE4 15 0.6819 - angle_coeff @angle:ho-oh-no harmonic 50.310 102.170 # SOURCE3 1 0.0000 - angle_coeff @angle:ho-oh-o harmonic 47.260 100.870 # SOURCE3 1 - angle_coeff @angle:ho-oh-oh harmonic 49.340 98.720 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-os harmonic 49.580 99.690 # SOURCE4 18 0.3384 - angle_coeff @angle:ho-oh-p2 harmonic 44.140 109.450 # SOURCE3 8 3.3491 - angle_coeff @angle:ho-oh-p3 harmonic 42.540 110.640 # SOURCE3 3 0.5191 - angle_coeff @angle:ho-oh-p4 harmonic 43.670 110.190 # SOURCE3 4 0.2372 - angle_coeff @angle:ho-oh-p5 harmonic 44.150 110.140 # SOURCE3 92 3.8033 - angle_coeff @angle:ho-oh-py harmonic 44.390 110.730 # SOURCE3 79 1.7835 - angle_coeff @angle:ho-oh-s4 harmonic 54.130 106.760 # SOURCE4 9 0.4035 - angle_coeff @angle:ho-oh-s harmonic 51.720 100.150 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-s6 harmonic 57.540 109.200 # SOURCE3 13 0.1856 - angle_coeff @angle:ho-oh-sh harmonic 54.390 106.240 # SOURCE3 2 0.0661 - angle_coeff @angle:ho-oh-ss harmonic 54.540 107.060 # SOURCE3 4 0.9967 - angle_coeff @angle:ho-oh-sy harmonic 55.940 106.410 # SOURCE4 33 0.3729 - angle_coeff @angle:br-os-br harmonic 65.080 110.630 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-os-c1 harmonic 66.990 115.020 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-os-c3 harmonic 64.470 113.390 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-c2 harmonic 65.950 113.140 # SOURCE3 6 2.1932 - angle_coeff @angle:c2-os-c3 harmonic 64.210 112.090 # SOURCE3 7 4.1809 - angle_coeff @angle:c2-os-ca harmonic 65.430 113.590 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-n2 harmonic 64.910 118.130 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-na harmonic 68.210 103.850 # SOURCE3 4 0.6297 - angle_coeff @angle:c2-os-os harmonic 68.350 102.770 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-p5 harmonic 61.090 126.370 # SOURCE4 7 1.7939 - angle_coeff @angle:c2-os-ss harmonic 79.830 108.130 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-c3 harmonic 62.390 112.450 # SOURCE4 1293 1.6468 - angle_coeff @angle:c3-os-ca harmonic 62.270 117.970 # SOURCE4 2495 1.4576 - angle_coeff @angle:c3-os-cc harmonic 62.430 117.580 # SOURCE4 118 1.0660 - angle_coeff @angle:c3-os-cd harmonic 62.560 117.110 # SOURCE4 130 1.0230 - angle_coeff @angle:c3-os-ce harmonic 62.850 115.700 # SOURCE4 31 2.2296 - angle_coeff @angle:c3-os-cf harmonic 62.540 117.850 # SOURCE4 6 1.2514 - angle_coeff @angle:c3-os-cl harmonic 60.430 110.500 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-os-cy harmonic 61.670 115.650 # SOURCE4 5 0.2390 - angle_coeff @angle:c3-os-i harmonic 54.880 113.700 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-n1 harmonic 66.310 113.500 # HF/6-31G* 1 - angle_coeff @angle:c3-os-n2 harmonic 65.920 108.120 # SOURCE3 7 0.3048 - angle_coeff @angle:c3-os-n3 harmonic 64.520 110.280 # SOURCE4 14 1.9026 - angle_coeff @angle:c3-os-n4 harmonic 64.880 110.500 # SOURCE3 3 0.5426 - angle_coeff @angle:c3-os-n harmonic 65.400 109.520 # SOURCE4 14 0.6827 - angle_coeff @angle:c3-os-na harmonic 64.540 109.910 # SOURCE3 9 1.8268 - angle_coeff @angle:c3-os-nc harmonic 64.800 112.730 # SOURCE3 2 1.0358 - angle_coeff @angle:c3-os-nd harmonic 64.800 112.730 # SOURCE3 2 same_as_c3-os-nc - angle_coeff @angle:c3-os-nh harmonic 65.220 109.690 # SOURCE4 8 0.1662 - angle_coeff @angle:c3-os-no harmonic 63.890 113.800 # SOURCE4 42 0.2726 - angle_coeff @angle:c3-os-o harmonic 65.620 103.000 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-oh harmonic 65.240 107.970 # SOURCE4 11 0.4333 - angle_coeff @angle:c3-os-os harmonic 65.890 105.010 # SOURCE3 7 0.6328 - angle_coeff @angle:c3-os-p2 harmonic 63.400 115.470 # SOURCE3 8 2.6374 - angle_coeff @angle:c3-os-p3 harmonic 60.450 115.970 # SOURCE3 3 0.3597 - angle_coeff @angle:c3-os-p4 harmonic 61.300 117.480 # SOURCE3 4 0.3850 - angle_coeff @angle:c3-os-p5 harmonic 62.000 118.000 # SOURCE3 31 1.2882 - angle_coeff @angle:c3-os-py harmonic 61.690 117.800 # SOURCE3 16 0.9654 - angle_coeff @angle:c3-os-s4 harmonic 77.610 111.500 # SOURCE3 6 1.4240 - angle_coeff @angle:c3-os-s6 harmonic 80.000 115.790 # SOURCE4 60 1.2588 - angle_coeff @angle:c3-os-s harmonic 75.020 109.550 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-sh harmonic 78.050 112.820 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-ss harmonic 76.870 113.190 # SOURCE3 3 0.2455 - angle_coeff @angle:ca-os-ca harmonic 63.310 119.950 # SOURCE4 107 1.6535 - angle_coeff @angle:ca-os-cc harmonic 67.320 106.320 # SOURCE4 56 2.1614 - angle_coeff @angle:ca-os-cd harmonic 66.250 109.770 # SOURCE3 6 5.0326 - angle_coeff @angle:ca-os-n3 harmonic 65.390 112.190 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-os-na harmonic 66.470 108.240 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-os-nc harmonic 66.090 113.680 # SOURCE3 2 - angle_coeff @angle:ca-os-nd harmonic 66.090 113.680 # SOURCE3 2 - angle_coeff @angle:ca-os-p5 harmonic 61.600 123.420 # SOURCE4 54 1.1358 - angle_coeff @angle:ca-os-s6 harmonic 80.940 116.970 # SOURCE4 15 0.9514 - angle_coeff @angle:c-os-c2 harmonic 64.910 118.020 # SOURCE4 7 0.3666 - angle_coeff @angle:c-os-c3 harmonic 63.630 115.140 # SOURCE3 17 1.8967 - angle_coeff @angle:c-os-c harmonic 64.540 120.640 # SOURCE4 7 1.5114 - angle_coeff @angle:c-os-ca harmonic 63.750 120.870 # SOURCE4 257 1.7209 - angle_coeff @angle:c-os-cc harmonic 64.150 119.620 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-cc harmonic 67.250 106.760 # SOURCE4 192 0.6652 - angle_coeff @angle:cc-os-cd harmonic 63.800 118.620 # SOURCE4 14 1.9764 - angle_coeff @angle:c-os-cd harmonic 64.150 119.620 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-na harmonic 65.510 111.660 # SOURCE3 28 4.1343 - angle_coeff @angle:cc-os-nc harmonic 68.120 107.230 # SOURCE3 6 2.7507 - angle_coeff @angle:cc-os-os harmonic 66.270 108.470 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-os-ss harmonic 75.750 119.590 # SOURCE3 1 0.0000 - angle_coeff @angle:c-os-cy harmonic 71.750 91.100 # SOURCE3 2 0.0155 - angle_coeff @angle:cd-os-cd harmonic 67.350 106.450 # SOURCE4 60 0.9115 - angle_coeff @angle:cd-os-na harmonic 65.510 111.660 # SOURCE3 28 4.1343 - angle_coeff @angle:cd-os-nd harmonic 68.120 107.230 # SOURCE3 6 2.7507 - angle_coeff @angle:cd-os-os harmonic 66.270 108.470 # SOURCE3 2 same_as_cc-os-os - angle_coeff @angle:cd-os-ss harmonic 75.750 119.590 # SOURCE3 1 same_as_cc-os-ss - angle_coeff @angle:cl-os-cl harmonic 60.450 110.760 # SOURCE3 2 0.0000 - angle_coeff @angle:c-os-n2 harmonic 66.950 112.080 # SOURCE4 6 0.1154 - angle_coeff @angle:c-os-n harmonic 66.830 112.100 # SOURCE4 6 0.6163 - angle_coeff @angle:c-os-oh harmonic 66.500 110.500 # SOURCE3 1 0.0000 - angle_coeff @angle:c-os-os harmonic 66.250 110.280 # SOURCE4 10 1.3612 - angle_coeff @angle:c-os-p5 harmonic 62.330 122.100 # SOURCE4 5 0.5870 - angle_coeff @angle:c-os-sy harmonic 78.280 113.490 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-os-cx harmonic 85.270 61.820 # SOURCE4 107 0.1793 - angle_coeff @angle:cx-os-n harmonic 88.980 59.990 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-os-os harmonic 90.380 56.520 # SOURCE3 2 0.0000 - angle_coeff @angle:cy-os-cy harmonic 68.810 93.400 # SOURCE2 2 1.4000 - angle_coeff @angle:f-os-f harmonic 63.940 103.300 # SOURCE2 1 0.0000 - angle_coeff @angle:f-os-os harmonic 63.940 109.500 # SOURCE2 1 0.0000 - angle_coeff @angle:i-os-i harmonic 58.060 115.670 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-os-n1 harmonic 70.280 117.790 # HF/6-31G* 1 - angle_coeff @angle:n2-os-n2 harmonic 68.760 106.830 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-os-s6 harmonic 84.320 111.300 # SOURCE4 7 0.5651 - angle_coeff @angle:n3-os-n3 harmonic 67.760 104.880 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-os-n4 harmonic 65.660 114.680 # SOURCE3 1 0.0000 - angle_coeff @angle:na-os-na harmonic 66.100 109.590 # SOURCE3 1 0.0000 - angle_coeff @angle:na-os-ss harmonic 81.940 104.340 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-os-nc harmonic 68.170 110.400 # SOURCE2 1 0.0000 - angle_coeff @angle:nc-os-ss harmonic 80.210 110.970 # SOURCE3 1 0.0000 - angle_coeff @angle:nd-os-nd harmonic 68.170 110.400 # SOURCE2 1 same_as_nc-os-nc - angle_coeff @angle:nd-os-ss harmonic 80.210 110.970 # SOURCE3 1 same_as_nc-os-ss - angle_coeff @angle:nh-os-nh harmonic 67.810 108.290 # SOURCE3 1 0.0000 - angle_coeff @angle:n-os-n harmonic 68.080 108.310 # SOURCE3 1 0.0000 - angle_coeff @angle:no-os-no harmonic 66.400 111.860 # SOURCE3 1 0.0000 - angle_coeff @angle:n-os-s6 harmonic 83.370 113.620 # SOURCE4 5 0.0928 - angle_coeff @angle:o-os-o harmonic 62.760 114.680 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-os-p2 harmonic 64.670 120.020 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-os-p5 harmonic 67.590 107.860 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-os-p3 harmonic 60.040 121.220 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-os-py harmonic 65.620 105.580 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-os-p5 harmonic 61.920 126.250 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-os-s4 harmonic 99.450 111.630 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-os-s6 harmonic 103.740 119.070 # SOURCE3 2 0.4318 - angle_coeff @angle:sh-os-sh harmonic 97.950 118.950 # SOURCE3 1 0.0000 - angle_coeff @angle:s-os-s harmonic 91.270 118.080 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-os-ss harmonic 97.420 115.640 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-br harmonic 65.020 108.600 # SOURCE3 1 - angle_coeff @angle:br-p2-c2 harmonic 63.020 102.320 # SOURCE3 2 0.0146 - angle_coeff @angle:br-p2-n2 harmonic 64.590 103.330 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-o harmonic 63.020 110.870 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-p2 harmonic 63.350 115.460 # SOURCE3 4 7.8622 - angle_coeff @angle:br-p2-s harmonic 82.100 110.520 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p2-c1 harmonic 62.650 99.040 # SOURCE3 1 - angle_coeff @angle:c1-p2-c2 harmonic 63.650 101.290 # SOURCE3 1 - angle_coeff @angle:c1-p2-n2 harmonic 66.100 101.790 # SOURCE3 1 - angle_coeff @angle:c1-p2-o harmonic 66.040 107.620 # SOURCE3 1 - angle_coeff @angle:c1-p2-p2 harmonic 67.310 99.540 # SOURCE3 1 - angle_coeff @angle:c1-p2-s harmonic 82.930 105.900 # SOURCE3 1 - angle_coeff @angle:c2-p2-c2 harmonic 64.650 104.500 # SOURCE3 1 - angle_coeff @angle:c2-p2-c3 harmonic 61.690 101.900 # SOURCE3 4 0.1132 - angle_coeff @angle:c2-p2-ca harmonic 61.990 101.950 # SOURCE3 1 - angle_coeff @angle:c2-p2-cl harmonic 61.200 102.720 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p2-f harmonic 66.480 103.470 # SOURCE3 2 0.0136 - angle_coeff @angle:c2-p2-hp harmonic 48.160 97.190 # SOURCE3 3 0.0216 - angle_coeff @angle:c2-p2-i harmonic 54.100 101.940 # SOURCE3 2 0.0368 - angle_coeff @angle:c2-p2-n2 harmonic 69.040 99.880 # SOURCE3 1 - angle_coeff @angle:c2-p2-n3 harmonic 67.110 101.800 # SOURCE3 1 - angle_coeff @angle:c2-p2-n4 harmonic 62.450 98.260 # SOURCE3 6 0.1522 - angle_coeff @angle:c2-p2-n harmonic 65.340 103.280 # SOURCE3 4 3.3113 - angle_coeff @angle:c2-p2-na harmonic 64.790 103.990 # SOURCE3 8 1.6834 - angle_coeff @angle:c2-p2-nh harmonic 65.840 105.170 # SOURCE3 8 0.8263 - angle_coeff @angle:c2-p2-no harmonic 66.990 97.970 # SOURCE3 3 0.4175 - angle_coeff @angle:c2-p2-o harmonic 66.350 115.160 # SOURCE3 1 - angle_coeff @angle:c2-p2-oh harmonic 67.930 102.890 # SOURCE3 3 0.8191 - angle_coeff @angle:c2-p2-os harmonic 69.280 102.120 # SOURCE3 4 0.8783 - angle_coeff @angle:c2-p2-p2 harmonic 69.100 99.560 # SOURCE3 1 - angle_coeff @angle:c2-p2-p3 harmonic 60.750 99.270 # SOURCE3 4 1.1590 - angle_coeff @angle:c2-p2-p4 harmonic 60.850 96.940 # SOURCE3 1 - angle_coeff @angle:c2-p2-p5 harmonic 60.620 97.610 # SOURCE3 1 - angle_coeff @angle:c2-p2-s4 harmonic 77.420 95.150 # SOURCE3 1 - angle_coeff @angle:c2-p2-s6 harmonic 77.560 95.510 # SOURCE3 1 - angle_coeff @angle:c2-p2-s harmonic 85.340 105.530 # SOURCE3 1 - angle_coeff @angle:c2-p2-sh harmonic 81.290 101.490 # SOURCE3 3 0.0057 - angle_coeff @angle:c2-p2-ss harmonic 81.300 101.810 # SOURCE3 4 0.5883 - angle_coeff @angle:c3-p2-c3 harmonic 59.710 99.300 # SOURCE3 1 - angle_coeff @angle:c3-p2-n2 harmonic 64.420 100.820 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-o harmonic 64.090 106.720 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-os harmonic 65.020 101.340 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-p2 harmonic 65.390 100.480 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-s harmonic 80.980 105.680 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p2-ca harmonic 60.070 99.700 # SOURCE3 1 - angle_coeff @angle:ca-p2-n2 harmonic 64.770 100.820 # SOURCE3 1 - angle_coeff @angle:ca-p2-n harmonic 66.610 89.970 # SOURCE3 1 - angle_coeff @angle:ca-p2-na harmonic 66.630 89.210 # SOURCE3 1 - angle_coeff @angle:ca-p2-o harmonic 64.430 106.880 # SOURCE3 1 - angle_coeff @angle:ca-p2-s harmonic 80.490 107.930 # SOURCE3 1 - angle_coeff @angle:c-p2-c2 harmonic 62.160 97.300 # SOURCE3 1 - angle_coeff @angle:c-p2-c harmonic 61.190 90.100 # SOURCE3 1 - angle_coeff @angle:ce-p2-o harmonic 64.940 107.440 # SOURCE3 1 - angle_coeff @angle:ce-p2-s harmonic 82.030 105.540 # SOURCE3 1 - angle_coeff @angle:cf-p2-o harmonic 64.940 107.440 # SOURCE3 1 same_as_ce-p2-o - angle_coeff @angle:cf-p2-s harmonic 82.030 105.540 # SOURCE3 1 same_as_ce-p2-s - angle_coeff @angle:cl-p2-cl harmonic 59.120 108.700 # SOURCE3 1 - angle_coeff @angle:cl-p2-n2 harmonic 63.020 103.380 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-o harmonic 61.870 110.570 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-p2 harmonic 64.880 103.110 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-s harmonic 79.650 110.110 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-f harmonic 67.450 107.100 # SOURCE3 1 - angle_coeff @angle:f-p2-n2 harmonic 69.660 103.570 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-o harmonic 70.010 110.610 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-p2 harmonic 68.870 103.480 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-s harmonic 83.240 114.710 # SOURCE3 2 5.2794 - angle_coeff @angle:hp-p2-hp harmonic 36.510 98.760 # SOURCE3 1 - angle_coeff @angle:hp-p2-n1 harmonic 49.670 95.180 # SOURCE3 2 1.5708 - angle_coeff @angle:hp-p2-n2 harmonic 51.270 95.540 # SOURCE3 19 4.7352 - angle_coeff @angle:hp-p2-ne harmonic 51.040 100.100 # SOURCE3 14 6.1290 - angle_coeff @angle:hp-p2-nf harmonic 51.040 100.100 # SOURCE3 14 same_as_hp-p2-ne - angle_coeff @angle:hp-p2-o harmonic 51.210 105.580 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-p2 harmonic 48.180 101.880 # SOURCE3 27 12.9535 - angle_coeff @angle:hp-p2-p4 harmonic 41.290 94.510 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-p5 harmonic 42.510 89.070 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-pe harmonic 47.430 97.250 # SOURCE3 16 8.8916 - angle_coeff @angle:hp-p2-pf harmonic 47.430 97.250 # SOURCE3 16 same_as_hp-p2-pe - angle_coeff @angle:hp-p2-s4 harmonic 53.260 89.990 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-s harmonic 61.200 102.520 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-s6 harmonic 54.080 88.130 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-i harmonic 57.140 104.160 # SOURCE3 1 - angle_coeff @angle:i-p2-n2 harmonic 55.340 101.770 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-o harmonic 53.280 109.510 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-p2 harmonic 58.360 102.630 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-s harmonic 71.170 110.600 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-p2-n1 harmonic 74.350 86.220 # HF/6-31G* 1 - angle_coeff @angle:n2-p2-n2 harmonic 72.910 98.000 # SOURCE3 1 - angle_coeff @angle:n2-p2-n3 harmonic 70.540 100.420 # SOURCE3 1 - angle_coeff @angle:n2-p2-n4 harmonic 66.370 93.420 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-na harmonic 68.130 102.030 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-nh harmonic 69.830 101.870 # SOURCE3 2 0.8491 - angle_coeff @angle:n2-p2-no harmonic 69.740 98.120 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-o harmonic 69.560 115.340 # SOURCE3 1 - angle_coeff @angle:n2-p2-oh harmonic 68.760 109.720 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-os harmonic 72.480 102.290 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-p3 harmonic 62.580 99.510 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-p4 harmonic 61.230 101.730 # SOURCE3 1 - angle_coeff @angle:n2-p2-p5 harmonic 63.780 93.680 # SOURCE3 1 - angle_coeff @angle:n2-p2-s4 harmonic 78.670 97.830 # SOURCE3 1 - angle_coeff @angle:n2-p2-s6 harmonic 78.860 98.140 # SOURCE3 1 - angle_coeff @angle:n2-p2-s harmonic 85.870 112.940 # SOURCE3 1 - angle_coeff @angle:n2-p2-sh harmonic 84.460 100.820 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-ss harmonic 84.230 101.760 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p2-n3 harmonic 67.280 106.300 # SOURCE3 1 - angle_coeff @angle:n3-p2-o harmonic 70.570 106.830 # SOURCE3 1 - angle_coeff @angle:n3-p2-p2 harmonic 70.440 100.580 # SOURCE3 1 - angle_coeff @angle:n3-p2-s harmonic 87.340 105.750 # SOURCE3 1 - angle_coeff @angle:n4-p2-n4 harmonic 63.300 88.800 # SOURCE3 1 - angle_coeff @angle:n4-p2-o harmonic 65.000 101.360 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p2-p2 harmonic 66.570 96.530 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p2-s harmonic 81.040 104.980 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p2-na harmonic 64.300 106.100 # SOURCE3 1 - angle_coeff @angle:na-p2-o harmonic 68.270 107.460 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p2-s harmonic 84.570 108.150 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-p2-o harmonic 73.070 107.710 # SOURCE3 1 - angle_coeff @angle:ne-p2-s harmonic 89.700 105.500 # SOURCE3 1 - angle_coeff @angle:nf-p2-o harmonic 73.070 107.710 # SOURCE3 1 same_as_ne-p2-o - angle_coeff @angle:nf-p2-s harmonic 89.700 105.500 # SOURCE3 1 same_as_ne-p2-s - angle_coeff @angle:nh-p2-nh harmonic 67.650 104.000 # SOURCE3 1 - angle_coeff @angle:nh-p2-o harmonic 69.920 108.110 # SOURCE3 2 0.6773 - angle_coeff @angle:nh-p2-p2 harmonic 67.910 107.730 # SOURCE3 3 3.1678 - angle_coeff @angle:nh-p2-s harmonic 85.580 109.620 # SOURCE3 2 1.7725 - angle_coeff @angle:n-p2-n2 harmonic 69.610 98.850 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p2-o harmonic 69.470 105.080 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p2-no harmonic 67.260 98.200 # SOURCE3 1 - angle_coeff @angle:no-p2-o harmonic 69.400 104.870 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p2-p2 harmonic 66.610 108.570 # SOURCE3 3 8.2121 - angle_coeff @angle:no-p2-s harmonic 84.470 109.060 # SOURCE3 2 5.4074 - angle_coeff @angle:n-p2-p2 harmonic 68.780 102.120 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p2-s harmonic 83.340 112.340 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-p2-oh harmonic 71.860 100.100 # SOURCE3 1 - angle_coeff @angle:oh-p2-p2 harmonic 69.090 107.820 # SOURCE3 2 2.6708 - angle_coeff @angle:oh-p2-s harmonic 87.090 109.750 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-o harmonic 70.950 119.960 # SOURCE3 1 - angle_coeff @angle:o-p2-oh harmonic 70.850 110.460 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-os harmonic 72.860 108.810 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-p2 harmonic 68.910 114.230 # SOURCE3 1 - angle_coeff @angle:o-p2-p3 harmonic 61.190 106.690 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-p4 harmonic 61.150 104.370 # SOURCE3 1 - angle_coeff @angle:o-p2-p5 harmonic 61.090 104.490 # SOURCE3 1 - angle_coeff @angle:o-p2-pe harmonic 59.000 145.960 # SOURCE3 1 - angle_coeff @angle:o-p2-pf harmonic 59.000 145.960 # SOURCE3 1 same_as_o-p2-pe - angle_coeff @angle:o-p2-s4 harmonic 76.220 106.590 # SOURCE3 1 - angle_coeff @angle:o-p2-s6 harmonic 77.110 105.040 # SOURCE3 1 - angle_coeff @angle:o-p2-s harmonic 86.500 117.420 # SOURCE3 1 - angle_coeff @angle:o-p2-sh harmonic 82.540 109.600 # SOURCE3 1 0.0000 - angle_coeff @angle:os-p2-os harmonic 75.140 98.300 # SOURCE3 1 - angle_coeff @angle:os-p2-p2 harmonic 72.150 101.460 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-ss harmonic 82.710 109.600 # SOURCE3 1 0.0000 - angle_coeff @angle:os-p2-s harmonic 88.770 108.470 # SOURCE3 3 1.7065 - angle_coeff @angle:p2-p2-n2 harmonic 72.700 97.400 # SOURCE3 1 - angle_coeff @angle:p2-p2-p3 harmonic 63.950 101.730 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-p2-p4 harmonic 63.280 101.980 # SOURCE3 1 - angle_coeff @angle:p2-p2-p5 harmonic 64.100 99.330 # SOURCE3 1 - angle_coeff @angle:p2-p2-s4 harmonic 82.350 95.730 # SOURCE3 1 - angle_coeff @angle:p2-p2-s6 harmonic 82.540 95.950 # SOURCE3 1 - angle_coeff @angle:p2-p2-s harmonic 87.130 111.280 # SOURCE3 1 - angle_coeff @angle:p2-p2-sh harmonic 81.160 113.940 # SOURCE3 3 8.5009 - angle_coeff @angle:p3-p2-p3 harmonic 59.740 101.000 # SOURCE3 1 - angle_coeff @angle:p3-p2-s harmonic 76.850 113.280 # SOURCE3 2 6.7035 - angle_coeff @angle:p4-p2-s harmonic 79.510 103.890 # SOURCE3 1 - angle_coeff @angle:p5-p2-p5 harmonic 62.680 89.400 # SOURCE3 1 - angle_coeff @angle:p5-p2-s harmonic 80.520 101.210 # SOURCE3 1 - angle_coeff @angle:pe-p2-s harmonic 87.030 106.350 # SOURCE3 1 - angle_coeff @angle:pf-p2-s harmonic 87.030 106.350 # SOURCE3 1 same_as_pe-p2-s - angle_coeff @angle:s4-p2-s4 harmonic 102.320 85.300 # SOURCE3 1 - angle_coeff @angle:s6-p2-s6 harmonic 95.800 98.200 # SOURCE3 1 - angle_coeff @angle:sh-p2-sh harmonic 105.800 98.500 # SOURCE3 1 - angle_coeff @angle:s-p2-s harmonic 113.120 106.600 # SOURCE3 1 - angle_coeff @angle:s-p2-s4 harmonic 99.570 105.290 # SOURCE3 1 - angle_coeff @angle:s-p2-s6 harmonic 99.150 106.930 # SOURCE3 1 - angle_coeff @angle:s-p2-sh harmonic 104.500 110.730 # SOURCE3 2 0.0232 - angle_coeff @angle:s-p2-ss harmonic 103.090 114.140 # SOURCE3 4 5.9223 - angle_coeff @angle:ss-p2-ss harmonic 106.390 97.900 # SOURCE3 1 - angle_coeff @angle:br-p3-br harmonic 65.960 103.540 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p3-hp harmonic 43.060 96.360 # SOURCE3 4 0.6701 - angle_coeff @angle:c1-p3-c1 harmonic 61.500 100.500 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p3-f harmonic 65.100 96.900 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-p3-hp harmonic 44.980 97.670 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p3-c2 harmonic 59.650 101.770 # SOURCE3 3 0.0000 - angle_coeff @angle:c2-p3-hp harmonic 44.060 97.850 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-p3-c3 harmonic 59.950 99.660 # SOURCE3 40 0.9854 - angle_coeff @angle:c3-p3-ca harmonic 59.600 101.940 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-cl harmonic 61.420 99.890 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p3-f harmonic 63.510 97.800 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-p3-hp harmonic 43.910 97.660 # SOURCE3 9 0.4096 - angle_coeff @angle:c3-p3-n2 harmonic 63.720 96.550 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-n3 harmonic 62.780 101.180 # SOURCE3 10 2.2338 - angle_coeff @angle:c3-p3-n4 harmonic 61.660 96.940 # SOURCE3 6 0.4815 - angle_coeff @angle:c3-p3-n harmonic 61.970 101.770 # SOURCE3 12 2.4449 - angle_coeff @angle:c3-p3-na harmonic 62.590 100.170 # SOURCE3 4 0.0554 - angle_coeff @angle:c3-p3-nh harmonic 61.770 104.500 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-no harmonic 62.270 96.980 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-o harmonic 62.860 111.670 # SOURCE3 28 5.3387 - angle_coeff @angle:c3-p3-oh harmonic 64.890 98.210 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-os harmonic 64.330 99.530 # SOURCE3 3 1.7678 - angle_coeff @angle:c3-p3-p3 harmonic 57.790 100.310 # SOURCE3 18 2.1836 - angle_coeff @angle:c3-p3-p5 harmonic 57.640 100.900 # SOURCE3 10 2.7070 - angle_coeff @angle:c3-p3-s4 harmonic 76.740 98.880 # SOURCE3 8 6.2235 - angle_coeff @angle:c3-p3-s6 harmonic 76.100 101.180 # SOURCE3 12 6.4536 - angle_coeff @angle:c3-p3-sh harmonic 75.720 98.710 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-ss harmonic 75.730 99.370 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-p3-ca harmonic 60.550 99.860 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p3-hp harmonic 44.340 97.500 # SOURCE3 2 0.0000 - angle_coeff @angle:c-p3-c3 harmonic 60.100 97.060 # SOURCE3 3 1.1490 - angle_coeff @angle:c-p3-c harmonic 58.350 100.900 # SOURCE3 1 0.0000 - angle_coeff @angle:c-p3-hp harmonic 43.390 96.550 # SOURCE3 6 0.5223 - angle_coeff @angle:cl-p3-cl harmonic 62.670 102.820 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p3-f harmonic 63.640 99.200 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-p3-hp harmonic 44.110 96.300 # SOURCE3 3 0.6203 - angle_coeff @angle:c-p3-os harmonic 70.240 81.320 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-p3-hp harmonic 44.010 95.200 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-f harmonic 68.840 97.400 # SOURCE2 8 1.6636 - angle_coeff @angle:f-p3-hp harmonic 48.850 96.410 # SOURCE3 2 0.0000 - angle_coeff @angle:f-p3-n3 harmonic 66.890 100.600 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-os harmonic 67.790 102.200 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-p3 harmonic 59.520 97.200 # SOURCE2 1 0.0000 - angle_coeff @angle:hp-p3-hp harmonic 35.200 95.520 # SOURCE3 44 2.4200 - angle_coeff @angle:hp-p3-i harmonic 37.430 96.190 # SOURCE3 4 0.6454 - angle_coeff @angle:hp-p3-n1 harmonic 49.970 92.980 # HF/6-31G* 1 - angle_coeff @angle:hp-p3-n2 harmonic 46.470 98.280 # SOURCE3 10 1.8860 - angle_coeff @angle:hp-p3-n3 harmonic 48.110 94.460 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-n4 harmonic 45.300 93.210 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-n harmonic 47.100 95.150 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-na harmonic 46.750 97.270 # SOURCE3 12 0.9318 - angle_coeff @angle:hp-p3-nh harmonic 48.200 94.100 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-no harmonic 46.080 93.060 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-o harmonic 51.150 101.020 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-oh harmonic 49.120 95.950 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-os harmonic 48.580 97.350 # SOURCE3 6 2.8326 - angle_coeff @angle:hp-p3-p2 harmonic 40.920 99.110 # SOURCE3 16 4.3022 - angle_coeff @angle:hp-p3-p3 harmonic 40.500 95.520 # SOURCE3 4 0.0844 - angle_coeff @angle:hp-p3-p4 harmonic 40.370 95.950 # SOURCE3 6 0.0489 - angle_coeff @angle:hp-p3-p5 harmonic 40.510 95.540 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-s4 harmonic 54.390 95.490 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-s6 harmonic 55.380 92.950 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-sh harmonic 53.620 94.210 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-ss harmonic 53.780 94.610 # SOURCE3 2 0.0000 - angle_coeff @angle:i-p3-i harmonic 58.550 105.250 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-p3-n1 harmonic 73.380 90.440 # HF/6-31G* 1 - angle_coeff @angle:n2-p3-n2 harmonic 64.560 103.460 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p3-n3 harmonic 62.770 113.800 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p3-o harmonic 68.780 107.100 # SOURCE3 4 0.0000 - angle_coeff @angle:n3-p3-oh harmonic 68.930 98.360 # SOURCE3 1 - angle_coeff @angle:n4-p3-n4 harmonic 61.460 100.530 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p3-na harmonic 63.790 106.220 # SOURCE3 1 - angle_coeff @angle:nh-p3-nh harmonic 64.100 109.110 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p3-n harmonic 64.000 104.580 # SOURCE3 1 - angle_coeff @angle:n-p3-o harmonic 68.400 104.990 # SOURCE3 4 0.0000 - angle_coeff @angle:no-p3-no harmonic 63.350 98.330 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-p3-oh harmonic 68.360 104.480 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p3-o harmonic 69.980 122.180 # SOURCE3 2 7.8556 - angle_coeff @angle:o-p3-p3 harmonic 56.940 116.740 # SOURCE3 14 0.7525 - angle_coeff @angle:o-p3-p5 harmonic 59.320 107.620 # SOURCE3 4 0.0000 - angle_coeff @angle:o-p3-s4 harmonic 78.140 110.700 # SOURCE3 4 0.7259 - angle_coeff @angle:o-p3-s6 harmonic 79.950 106.660 # SOURCE3 6 3.4017 - angle_coeff @angle:os-p3-os harmonic 67.300 106.650 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-p3-p2 harmonic 58.990 103.580 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-p3-p3 harmonic 56.870 105.310 # SOURCE3 4 3.5864 - angle_coeff @angle:p4-p3-p4 harmonic 58.570 99.090 # SOURCE3 1 - angle_coeff @angle:p5-p3-p5 harmonic 58.650 99.100 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-p3-s4 harmonic 100.040 98.260 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-p3-s6 harmonic 100.770 97.780 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-p3-sh harmonic 93.590 107.580 # SOURCE3 1 0.0000 - angle_coeff @angle:s-p3-s harmonic 87.250 131.320 # SOURCE3 1 - angle_coeff @angle:ss-p3-ss harmonic 93.360 109.240 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p4-br harmonic 65.640 110.410 # SOURCE3 1 - angle_coeff @angle:br-p4-o harmonic 60.420 124.800 # SOURCE3 1 - angle_coeff @angle:c2-p4-c2 harmonic 59.340 104.210 # SOURCE3 1 - angle_coeff @angle:c2-p4-hp harmonic 44.230 99.500 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p4-o harmonic 63.010 113.590 # SOURCE3 1 - angle_coeff @angle:c3-p4-c3 harmonic 59.460 102.550 # SOURCE3 4 0.0192 - angle_coeff @angle:c3-p4-n2 harmonic 62.470 103.170 # SOURCE3 1 - angle_coeff @angle:c3-p4-n3 harmonic 63.130 102.370 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-n4 harmonic 60.000 99.570 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-n harmonic 62.290 103.260 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-na harmonic 60.600 117.670 # SOURCE3 5 19.0404 - angle_coeff @angle:c3-p4-nh harmonic 62.860 102.790 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-no harmonic 61.120 99.800 # SOURCE3 3 0.2151 - angle_coeff @angle:c3-p4-o harmonic 61.960 116.440 # SOURCE3 25 2.6494 - angle_coeff @angle:c3-p4-oh harmonic 65.550 98.560 # SOURCE3 2 0.4558 - angle_coeff @angle:c3-p4-os harmonic 65.800 98.010 # SOURCE3 2 0.0931 - angle_coeff @angle:c3-p4-p2 harmonic 56.110 109.270 # SOURCE3 1 - angle_coeff @angle:c3-p4-p3 harmonic 56.940 103.530 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-p4 harmonic 60.790 102.120 # SOURCE3 1 - angle_coeff @angle:c3-p4-p5 harmonic 56.380 104.150 # SOURCE3 1 - angle_coeff @angle:c3-p4-sh harmonic 75.720 100.170 # SOURCE3 2 0.0815 - angle_coeff @angle:c3-p4-ss harmonic 75.600 101.190 # SOURCE3 1 - angle_coeff @angle:ca-p4-ca harmonic 58.870 107.770 # SOURCE3 1 - angle_coeff @angle:ca-p4-o harmonic 63.970 111.640 # SOURCE3 1 - angle_coeff @angle:cl-p4-cl harmonic 62.460 103.510 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p4-o harmonic 61.910 116.530 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p4-hp harmonic 36.070 99.210 # SOURCE3 4 6.4572 - angle_coeff @angle:hp-p4-n1 harmonic 48.330 99.910 # HF/6-31G* 1 - angle_coeff @angle:hp-p4-o harmonic 50.250 109.350 # SOURCE3 6 10.8284 - angle_coeff @angle:hp-p4-p3 harmonic 39.650 98.960 # SOURCE3 4 0.0000 - angle_coeff @angle:hp-p4-s harmonic 49.200 110.240 # SOURCE3 4 4.1081 - angle_coeff @angle:i-p4-i harmonic 61.590 113.220 # SOURCE3 2 6.7916 - angle_coeff @angle:i-p4-o harmonic 60.270 110.220 # SOURCE3 4 9.7726 - angle_coeff @angle:n1-p4-n1 harmonic 68.740 100.610 # HF/6-31G* 1 - angle_coeff @angle:n1-p4-o harmonic 67.970 114.590 # HF/6-31G* 1 - angle_coeff @angle:n2-p4-n2 harmonic 66.360 102.540 # SOURCE3 1 - angle_coeff @angle:n2-p4-o harmonic 65.230 120.280 # SOURCE3 1 - angle_coeff @angle:n3-p4-o harmonic 67.920 113.270 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p4-o harmonic 63.230 107.610 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p4-o harmonic 72.190 110.600 # SOURCE3 5 1.3133 - angle_coeff @angle:nh-p4-nh harmonic 69.560 95.300 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-p4-o harmonic 66.920 115.860 # SOURCE3 3 3.2712 - angle_coeff @angle:n-p4-o harmonic 65.600 117.990 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p4-o harmonic 63.000 114.690 # SOURCE3 3 0.1070 - angle_coeff @angle:oh-p4-oh harmonic 72.990 95.710 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p4-o harmonic 72.010 117.220 # SOURCE3 6 2.7792 - angle_coeff @angle:o-p4-oh harmonic 68.540 117.390 # SOURCE3 4 1.0083 - angle_coeff @angle:o-p4-os harmonic 68.880 116.670 # SOURCE3 4 0.6923 - angle_coeff @angle:o-p4-p2 harmonic 56.720 121.350 # SOURCE3 1 - angle_coeff @angle:o-p4-p3 harmonic 57.580 114.000 # SOURCE3 3 0.6663 - angle_coeff @angle:o-p4-p4 harmonic 61.640 116.430 # SOURCE3 1 - angle_coeff @angle:o-p4-p5 harmonic 58.150 109.760 # SOURCE3 1 - angle_coeff @angle:o-p4-s4 harmonic 72.350 112.190 # SOURCE3 1 - angle_coeff @angle:o-p4-s6 harmonic 71.250 113.890 # SOURCE3 1 - angle_coeff @angle:o-p4-s harmonic 75.540 112.780 # SOURCE3 2 0.0000 - angle_coeff @angle:o-p4-sh harmonic 74.810 118.090 # SOURCE3 1 - angle_coeff @angle:os-p4-os harmonic 71.510 100.340 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p4-ss harmonic 75.800 116.140 # SOURCE3 4 1.0636 - angle_coeff @angle:p2-p4-p2 harmonic 56.350 110.710 # SOURCE3 1 - angle_coeff @angle:p3-p4-p3 harmonic 54.380 114.980 # SOURCE3 1 0.0000 - angle_coeff @angle:p4-p4-p4 harmonic 61.300 107.380 # SOURCE3 1 - angle_coeff @angle:p5-p4-p5 harmonic 55.630 107.780 # SOURCE3 1 - angle_coeff @angle:s4-p4-s4 harmonic 93.720 96.240 # SOURCE3 1 - angle_coeff @angle:s6-p4-s6 harmonic 90.160 102.360 # SOURCE3 1 - angle_coeff @angle:sh-p4-sh harmonic 98.440 98.810 # SOURCE3 1 0.0000 - angle_coeff @angle:s-p4-s harmonic 93.540 106.300 # SOURCE3 2 25.0119 - angle_coeff @angle:ss-p4-ss harmonic 96.270 104.410 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p5-br harmonic 67.070 103.380 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p5-o harmonic 62.390 114.650 # SOURCE3 3 1.0910 - angle_coeff @angle:br-p5-oh harmonic 65.360 102.920 # SOURCE3 4 0.5468 - angle_coeff @angle:c1-p5-c1 harmonic 62.070 102.890 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p5-o harmonic 64.450 115.770 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-p5-oh harmonic 66.220 102.790 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p5-c2 harmonic 57.300 106.560 # SOURCE3 1 - angle_coeff @angle:c2-p5-o harmonic 63.330 109.240 # SOURCE4 7 2.2628 - angle_coeff @angle:c2-p5-oh harmonic 64.000 101.690 # SOURCE3 1 - angle_coeff @angle:c2-p5-os harmonic 63.780 103.340 # SOURCE3 1 - angle_coeff @angle:c3-p5-c3 harmonic 59.060 106.230 # SOURCE3 14 2.6389 - angle_coeff @angle:c3-p5-hp harmonic 43.230 103.620 # SOURCE4 7 1.1616 - angle_coeff @angle:c3-p5-n3 harmonic 63.940 102.760 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p5-o harmonic 63.790 112.500 # SOURCE3 23 4.4203 - angle_coeff @angle:c3-p5-oh harmonic 65.260 101.560 # SOURCE3 17 2.1803 - angle_coeff @angle:c3-p5-os harmonic 65.840 100.770 # SOURCE4 51 2.0928 - angle_coeff @angle:c3-p5-p4 harmonic 55.960 106.270 # SOURCE3 1 - angle_coeff @angle:c3-p5-s harmonic 75.870 113.400 # SOURCE3 4 2.0067 - angle_coeff @angle:c3-p5-ss harmonic 74.660 103.760 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p5-ca harmonic 59.290 107.530 # SOURCE3 1 - angle_coeff @angle:ca-p5-o harmonic 63.850 113.980 # SOURCE3 1 - angle_coeff @angle:ca-p5-oh harmonic 65.600 101.770 # SOURCE3 1 - angle_coeff @angle:ca-p5-os harmonic 65.310 103.750 # SOURCE3 1 - angle_coeff @angle:c-p5-c harmonic 57.470 104.160 # SOURCE3 1 - angle_coeff @angle:cl-p5-cl harmonic 62.400 103.700 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-p5-o harmonic 62.360 115.320 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-p5-oh harmonic 65.050 102.440 # SOURCE3 2 0.0000 - angle_coeff @angle:c-p5-o harmonic 63.510 107.190 # SOURCE4 16 0.5711 - angle_coeff @angle:c-p5-oh harmonic 63.500 102.120 # SOURCE3 1 - angle_coeff @angle:f-p5-f harmonic 67.910 99.960 # SOURCE2 4 0.9197 - angle_coeff @angle:f-p5-o harmonic 69.070 112.030 # SOURCE4 7 0.5178 - angle_coeff @angle:f-p5-oh harmonic 69.260 101.980 # SOURCE3 2 0.0000 - angle_coeff @angle:f-p5-os harmonic 69.530 102.700 # SOURCE4 5 0.1524 - angle_coeff @angle:f-p5-s harmonic 77.040 117.400 # SOURCE2 1 0.0000 - angle_coeff @angle:hp-p5-hp harmonic 34.260 101.090 # SOURCE3 4 1.3036 - angle_coeff @angle:hp-p5-n1 harmonic 49.690 101.320 # HF/6-31G* 1 - angle_coeff @angle:hp-p5-o harmonic 48.280 116.580 # SOURCE3 7 1.3282 - angle_coeff @angle:hp-p5-oh harmonic 48.850 101.450 # SOURCE3 5 0.9084 - angle_coeff @angle:hp-p5-s harmonic 52.540 119.200 # SOURCE2 1 0.0000 - angle_coeff @angle:i-p5-i harmonic 57.350 107.170 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p5-o harmonic 52.720 115.930 # SOURCE3 3 0.0415 - angle_coeff @angle:i-p5-oh harmonic 56.650 102.260 # SOURCE3 4 1.9577 - angle_coeff @angle:n1-p5-n1 harmonic 73.170 101.550 # HF/6-31G* 1 - angle_coeff @angle:n1-p5-o harmonic 71.450 113.780 # HF/6-31G* 1 - angle_coeff @angle:n2-p5-n2 harmonic 70.250 106.340 # SOURCE3 1 - angle_coeff @angle:n2-p5-o harmonic 70.800 113.530 # SOURCE3 1 - angle_coeff @angle:n2-p5-oh harmonic 71.420 102.400 # SOURCE3 1 - angle_coeff @angle:n3-p5-n3 harmonic 68.510 103.370 # SOURCE4 47 2.1009 - angle_coeff @angle:n3-p5-nh harmonic 68.130 104.020 # SOURCE4 5 1.8740 - angle_coeff @angle:n3-p5-o harmonic 68.760 114.640 # SOURCE4 76 2.2728 - angle_coeff @angle:n3-p5-oh harmonic 69.420 104.180 # SOURCE3 6 0.4373 - angle_coeff @angle:n3-p5-os harmonic 70.640 101.940 # SOURCE4 34 2.3553 - angle_coeff @angle:n3-p5-s harmonic 78.990 117.120 # SOURCE4 7 0.7109 - angle_coeff @angle:n4-p5-n4 harmonic 62.620 102.200 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p5-o harmonic 65.690 109.780 # SOURCE3 5 2.7519 - angle_coeff @angle:n4-p5-oh harmonic 67.490 98.480 # SOURCE3 6 0.4104 - angle_coeff @angle:n4-p5-os harmonic 69.210 94.550 # SOURCE3 2 0.0000 - angle_coeff @angle:na-p5-na harmonic 64.830 108.570 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p5-o harmonic 67.730 113.430 # SOURCE3 11 0.8968 - angle_coeff @angle:na-p5-oh harmonic 68.960 102.070 # SOURCE3 16 1.4144 - angle_coeff @angle:na-p5-os harmonic 69.040 103.060 # SOURCE3 4 0.7463 - angle_coeff @angle:nh-p5-nh harmonic 69.500 99.510 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-p5-o harmonic 67.300 118.910 # SOURCE3 3 1.3237 - angle_coeff @angle:nh-p5-oh harmonic 69.360 103.810 # SOURCE3 2 0.0000 - angle_coeff @angle:nh-p5-os harmonic 70.950 100.510 # SOURCE3 2 0.0000 - angle_coeff @angle:n-p5-n3 harmonic 67.330 104.110 # SOURCE4 11 1.4088 - angle_coeff @angle:n-p5-n harmonic 66.800 103.090 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p5-o harmonic 69.370 108.730 # SOURCE4 5 0.2571 - angle_coeff @angle:n-p5-oh harmonic 68.990 102.440 # SOURCE3 4 0.0999 - angle_coeff @angle:no-p5-no harmonic 64.570 95.680 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p5-o harmonic 64.720 112.750 # SOURCE3 4 3.3684 - angle_coeff @angle:no-p5-oh harmonic 66.430 101.350 # SOURCE3 2 0.0000 - angle_coeff @angle:no-p5-os harmonic 66.640 101.700 # SOURCE3 4 0.0565 - angle_coeff @angle:n-p5-os harmonic 70.090 100.480 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-p5-oh harmonic 71.250 102.450 # SOURCE3 39 2.4223 - angle_coeff @angle:oh-p5-os harmonic 71.770 102.370 # SOURCE3 8 1.5063 - angle_coeff @angle:oh-p5-p2 harmonic 60.920 103.530 # SOURCE3 1 - angle_coeff @angle:oh-p5-p3 harmonic 60.040 103.830 # SOURCE3 13 0.4303 - angle_coeff @angle:oh-p5-p4 harmonic 60.070 101.790 # SOURCE3 1 - angle_coeff @angle:oh-p5-p5 harmonic 64.950 100.450 # SOURCE3 1 - angle_coeff @angle:oh-p5-s4 harmonic 81.520 103.240 # SOURCE3 1 - angle_coeff @angle:oh-p5-s6 harmonic 82.230 101.480 # SOURCE3 1 - angle_coeff @angle:oh-p5-s harmonic 85.370 102.880 # SOURCE3 3 1.6044 - angle_coeff @angle:oh-p5-sh harmonic 80.940 101.410 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-p5-ss harmonic 78.780 104.330 # SOURCE3 6 2.0112 - angle_coeff @angle:o-p5-o harmonic 73.530 115.800 # SOURCE3 17 5.7902 - angle_coeff @angle:o-p5-oh harmonic 69.980 115.260 # SOURCE4 740 1.3004 - angle_coeff @angle:o-p5-os harmonic 70.340 116.090 # SOURCE3 35 3.2062 - angle_coeff @angle:o-p5-p2 harmonic 58.380 114.600 # SOURCE3 1 - angle_coeff @angle:o-p5-p3 harmonic 57.310 115.480 # SOURCE3 9 2.1084 - angle_coeff @angle:o-p5-p4 harmonic 56.910 114.660 # SOURCE3 1 - angle_coeff @angle:o-p5-p5 harmonic 62.020 113.440 # SOURCE3 1 - angle_coeff @angle:o-p5-s4 harmonic 80.110 110.230 # SOURCE3 1 - angle_coeff @angle:o-p5-s6 harmonic 79.570 111.750 # SOURCE3 1 - angle_coeff @angle:o-p5-s harmonic 81.840 116.940 # SOURCE3 3 2.9506 - angle_coeff @angle:o-p5-sh harmonic 77.150 114.560 # SOURCE3 3 1.7645 - angle_coeff @angle:os-p5-os harmonic 72.510 101.770 # SOURCE4 243 2.0816 - angle_coeff @angle:os-p5-p3 harmonic 60.190 103.670 # SOURCE3 2 0.0000 - angle_coeff @angle:os-p5-p5 harmonic 63.870 104.480 # SOURCE3 1 - angle_coeff @angle:os-p5-s4 harmonic 82.050 102.520 # SOURCE3 1 - angle_coeff @angle:os-p5-s6 harmonic 82.310 101.890 # SOURCE3 1 - angle_coeff @angle:o-p5-ss harmonic 76.760 112.460 # SOURCE3 6 2.7392 - angle_coeff @angle:os-p5-s harmonic 80.280 117.280 # SOURCE4 74 0.7542 - angle_coeff @angle:os-p5-sh harmonic 79.910 104.590 # SOURCE3 2 0.0000 - angle_coeff @angle:os-p5-ss harmonic 79.620 102.650 # SOURCE4 25 1.8093 - angle_coeff @angle:p2-p5-p2 harmonic 57.260 107.140 # SOURCE3 1 - angle_coeff @angle:p3-p5-p3 harmonic 56.920 105.230 # SOURCE3 3 5.1024 - angle_coeff @angle:p4-p5-p4 harmonic 57.300 101.620 # SOURCE3 1 - angle_coeff @angle:p5-p5-p5 harmonic 59.250 112.720 # SOURCE3 1 - angle_coeff @angle:s6-p5-s6 harmonic 98.920 105.180 # SOURCE3 1 - angle_coeff @angle:sh-p5-sh harmonic 97.210 104.560 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-p5-ss harmonic 95.280 107.130 # SOURCE3 1 - angle_coeff @angle:s-p5-s harmonic 100.790 114.130 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-p5-ss harmonic 93.470 109.610 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-pc-n harmonic 68.330 90.800 # SOURCE3 3 2.3423 - angle_coeff @angle:cd-pc-na harmonic 68.730 90.180 # SOURCE3 81 2.7619 - angle_coeff @angle:cc-pd-n harmonic 68.330 90.800 # SOURCE3 3 same_as_cd-pc-n - angle_coeff @angle:cc-pd-na harmonic 68.730 90.180 # SOURCE3 81 same_as_cd-pc-na - angle_coeff @angle:c2-pe-ca harmonic 62.070 101.440 # SOURCE3 3 0.7177 - angle_coeff @angle:c2-pe-ce harmonic 61.820 103.010 # SOURCE3 4 1.4470 - angle_coeff @angle:c2-pe-cg harmonic 65.280 104.030 # SOURCE3 3 3.8740 - angle_coeff @angle:c2-pe-n2 harmonic 71.820 94.140 # SOURCE3 1 - angle_coeff @angle:c2-pe-ne harmonic 66.880 98.700 # SOURCE3 12 5.3383 - angle_coeff @angle:c2-pe-o harmonic 65.620 115.160 # SOURCE3 2 0.0149 - angle_coeff @angle:c2-pe-p2 harmonic 64.330 107.820 # SOURCE3 1 - angle_coeff @angle:c2-pe-pe harmonic 60.830 102.990 # SOURCE3 9 8.2860 - angle_coeff @angle:c2-pe-px harmonic 64.550 97.370 # SOURCE3 4 0.6655 - angle_coeff @angle:c2-pe-py harmonic 64.310 96.710 # SOURCE3 4 1.2755 - angle_coeff @angle:c2-pe-s harmonic 83.060 111.160 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-pe-sx harmonic 77.900 95.110 # SOURCE3 4 0.2676 - angle_coeff @angle:c2-pe-sy harmonic 76.420 95.560 # SOURCE3 2 0.0462 - angle_coeff @angle:ca-pe-n2 harmonic 65.480 102.030 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-pe-o harmonic 64.570 106.880 # SOURCE3 2 0.0018 - angle_coeff @angle:ca-pe-p2 harmonic 64.350 100.790 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-pe-pf harmonic 61.170 99.700 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-pe-s harmonic 81.050 107.930 # SOURCE3 1 0.0000 - angle_coeff @angle:c-pe-c2 harmonic 61.660 97.300 # SOURCE3 3 0.0335 - angle_coeff @angle:ce-pe-n2 harmonic 66.250 100.550 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-o harmonic 64.690 107.440 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-p2 harmonic 64.930 99.560 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-s harmonic 82.230 105.540 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-n2 harmonic 70.820 101.790 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-o harmonic 69.640 107.620 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-p2 harmonic 66.260 104.680 # SOURCE3 2 5.1435 - angle_coeff @angle:cg-pe-s harmonic 85.560 108.600 # SOURCE3 4 2.6981 - angle_coeff @angle:n2-pe-n2 harmonic 72.340 108.140 # SOURCE3 1 - angle_coeff @angle:n2-pe-ne harmonic 68.550 106.800 # SOURCE3 6 4.5981 - angle_coeff @angle:n2-pe-o harmonic 70.860 115.390 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-p2 harmonic 66.740 111.600 # SOURCE3 1 - angle_coeff @angle:n2-pe-pe harmonic 61.500 109.400 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-px harmonic 63.500 110.300 # SOURCE3 3 6.0548 - angle_coeff @angle:n2-pe-py harmonic 68.340 93.680 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-s harmonic 86.860 114.840 # SOURCE3 3 3.6512 - angle_coeff @angle:n2-pe-sx harmonic 79.730 97.830 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-sy harmonic 78.100 98.140 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-pe-o harmonic 68.170 110.240 # SOURCE3 3 3.8478 - angle_coeff @angle:ne-pe-p2 harmonic 66.630 104.480 # SOURCE3 2 7.1207 - angle_coeff @angle:ne-pe-s harmonic 85.380 109.190 # SOURCE3 5 3.6708 - angle_coeff @angle:o-pe-o harmonic 70.340 119.960 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-p2 harmonic 66.560 114.230 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-pe harmonic 53.630 145.960 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-px harmonic 65.790 104.370 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-py harmonic 65.210 104.490 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-s harmonic 86.750 117.420 # SOURCE3 2 0.0426 - angle_coeff @angle:o-pe-sx harmonic 76.900 106.590 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-sy harmonic 75.980 105.040 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-pe harmonic 65.430 98.240 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-px harmonic 63.970 108.280 # SOURCE3 2 6.2959 - angle_coeff @angle:p2-pe-py harmonic 62.850 110.870 # SOURCE3 3 8.1645 - angle_coeff @angle:p2-pe-s harmonic 85.370 111.280 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-sx harmonic 81.920 95.730 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-sy harmonic 80.670 95.950 # SOURCE3 1 0.0000 - angle_coeff @angle:pe-pe-s harmonic 80.550 107.910 # SOURCE3 2 1.5577 - angle_coeff @angle:px-pe-s harmonic 83.060 107.620 # SOURCE3 2 3.7266 - angle_coeff @angle:py-pe-s harmonic 82.090 108.730 # SOURCE3 3 5.3201 - angle_coeff @angle:s-pe-s harmonic 88.130 178.440 # SOURCE3 1 0.0000 - angle_coeff @angle:s-pe-sx harmonic 99.120 108.320 # SOURCE3 2 3.0318 - angle_coeff @angle:s-pe-sy harmonic 98.190 106.930 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-pf-ca harmonic 62.070 101.440 # SOURCE3 3 same_as_c2-pe-ca - angle_coeff @angle:c2-pf-cf harmonic 61.820 103.010 # SOURCE3 4 same_as_c2-pe-ce - angle_coeff @angle:c2-pf-ch harmonic 65.280 104.030 # SOURCE3 3 same_as_c2-pe-cg - angle_coeff @angle:c2-pf-n2 harmonic 71.820 94.140 # SOURCE3 1 same_as_c2-pe-n2 - angle_coeff @angle:c2-pf-nf harmonic 66.880 98.700 # SOURCE3 12 same_as_c2-pe-ne - angle_coeff @angle:c2-pf-o harmonic 65.620 115.160 # SOURCE3 2 same_as_c2-pe-o - angle_coeff @angle:c2-pf-p2 harmonic 64.330 107.820 # SOURCE3 1 same_as_c2-pe-p2 - angle_coeff @angle:c2-pf-pf harmonic 60.830 102.990 # SOURCE3 9 same_as_c2-pe-pe - angle_coeff @angle:c2-pf-px harmonic 64.550 97.370 # SOURCE3 4 same_as_c2-pe-px - angle_coeff @angle:c2-pf-py harmonic 64.310 96.710 # SOURCE3 4 same_as_c2-pe-py - angle_coeff @angle:c2-pf-s harmonic 83.060 111.160 # SOURCE3 2 same_as_c2-pe-s - angle_coeff @angle:c2-pf-sx harmonic 77.900 95.110 # SOURCE3 4 same_as_c2-pe-sx - angle_coeff @angle:c2-pf-sy harmonic 76.420 95.560 # SOURCE3 2 same_as_c2-pe-sy - angle_coeff @angle:ca-pf-n2 harmonic 65.480 102.030 # SOURCE3 1 same_as_ca-pe-n2 - angle_coeff @angle:ca-pf-o harmonic 64.570 106.880 # SOURCE3 2 same_as_ca-pe-o - angle_coeff @angle:ca-pf-p2 harmonic 64.350 100.790 # SOURCE3 1 same_as_ca-pe-p2 - angle_coeff @angle:ca-pf-pe harmonic 61.170 99.700 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-pf-s harmonic 81.050 107.930 # SOURCE3 1 same_as_ca-pe-s - angle_coeff @angle:c-pf-c2 harmonic 61.660 97.300 # SOURCE3 3 same_as_c-pe-c2 - angle_coeff @angle:cf-pf-n2 harmonic 66.250 100.550 # SOURCE3 1 same_as_ce-pe-n2 - angle_coeff @angle:cf-pf-o harmonic 64.690 107.440 # SOURCE3 1 same_as_ce-pe-o - angle_coeff @angle:cf-pf-p2 harmonic 64.930 99.560 # SOURCE3 1 same_as_ce-pe-p2 - angle_coeff @angle:cf-pf-s harmonic 82.230 105.540 # SOURCE3 1 same_as_ce-pe-s - angle_coeff @angle:ch-pf-n2 harmonic 70.820 101.790 # SOURCE3 1 same_as_cg-pe-n2 - angle_coeff @angle:ch-pf-o harmonic 69.640 107.620 # SOURCE3 1 same_as_cg-pe-o - angle_coeff @angle:ch-pf-p2 harmonic 66.260 104.680 # SOURCE3 2 same_as_cg-pe-p2 - angle_coeff @angle:ch-pf-s harmonic 85.560 108.600 # SOURCE3 4 same_as_cg-pe-s - angle_coeff @angle:n2-pf-n2 harmonic 72.340 108.140 # SOURCE3 1 same_as_n2-pe-n2 - angle_coeff @angle:n2-pf-nf harmonic 68.550 106.800 # SOURCE3 6 same_as_n2-pe-ne - angle_coeff @angle:n2-pf-o harmonic 70.860 115.390 # SOURCE3 1 same_as_n2-pe-o - angle_coeff @angle:n2-pf-p2 harmonic 66.740 111.600 # SOURCE3 1 same_as_n2-pe-p2 - angle_coeff @angle:n2-pf-pf harmonic 61.500 109.400 # SOURCE3 1 same_as_n2-pe-pe - angle_coeff @angle:n2-pf-px harmonic 63.500 110.300 # SOURCE3 3 same_as_n2-pe-px - angle_coeff @angle:n2-pf-py harmonic 68.340 93.680 # SOURCE3 1 same_as_n2-pe-py - angle_coeff @angle:n2-pf-s harmonic 86.860 114.840 # SOURCE3 3 same_as_n2-pe-s - angle_coeff @angle:n2-pf-sx harmonic 79.730 97.830 # SOURCE3 1 same_as_n2-pe-sx - angle_coeff @angle:n2-pf-sy harmonic 78.100 98.140 # SOURCE3 1 same_as_n2-pe-sy - angle_coeff @angle:nf-pf-o harmonic 68.170 110.240 # SOURCE3 3 same_as_ne-pe-o - angle_coeff @angle:nf-pf-p2 harmonic 66.630 104.480 # SOURCE3 2 same_as_ne-pe-p2 - angle_coeff @angle:nf-pf-s harmonic 85.380 109.190 # SOURCE3 5 same_as_ne-pe-s - angle_coeff @angle:o-pf-o harmonic 70.340 119.960 # SOURCE3 1 same_as_o-pe-o - angle_coeff @angle:o-pf-p2 harmonic 66.560 114.230 # SOURCE3 1 same_as_o-pe-p2 - angle_coeff @angle:o-pf-pf harmonic 53.630 145.960 # SOURCE3 1 same_as_o-pe-pe - angle_coeff @angle:o-pf-px harmonic 65.790 104.370 # SOURCE3 1 same_as_o-pe-px - angle_coeff @angle:o-pf-py harmonic 65.210 104.490 # SOURCE3 1 same_as_o-pe-py - angle_coeff @angle:o-pf-s harmonic 86.750 117.420 # SOURCE3 2 same_as_o-pe-s - angle_coeff @angle:o-pf-sx harmonic 76.900 106.590 # SOURCE3 1 same_as_o-pe-sx - angle_coeff @angle:o-pf-sy harmonic 75.980 105.040 # SOURCE3 1 same_as_o-pe-sy - angle_coeff @angle:p2-pf-pf harmonic 65.430 98.240 # SOURCE3 1 same_as_p2-pe-pe - angle_coeff @angle:p2-pf-px harmonic 63.970 108.280 # SOURCE3 2 same_as_p2-pe-px - angle_coeff @angle:p2-pf-py harmonic 62.850 110.870 # SOURCE3 3 same_as_p2-pe-py - angle_coeff @angle:p2-pf-s harmonic 85.370 111.280 # SOURCE3 1 same_as_p2-pe-s - angle_coeff @angle:p2-pf-sx harmonic 81.920 95.730 # SOURCE3 1 same_as_p2-pe-sx - angle_coeff @angle:p2-pf-sy harmonic 80.670 95.950 # SOURCE3 1 same_as_p2-pe-sy - angle_coeff @angle:pf-pf-s harmonic 80.550 107.910 # SOURCE3 2 same_as_pe-pe-s - angle_coeff @angle:px-pf-s harmonic 83.060 107.620 # SOURCE3 2 same_as_px-pe-s - angle_coeff @angle:py-pf-s harmonic 82.090 108.730 # SOURCE3 3 same_as_py-pe-s - angle_coeff @angle:s-pf-s harmonic 88.130 178.440 # SOURCE3 1 same_as_s-pe-s - angle_coeff @angle:s-pf-sx harmonic 99.120 108.320 # SOURCE3 2 same_as_s-pe-sx - angle_coeff @angle:s-pf-sy harmonic 98.190 106.930 # SOURCE3 1 same_as_s-pe-sy - angle_coeff @angle:c3-px-ca harmonic 59.090 104.790 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-px-ce harmonic 59.140 104.860 # SOURCE3 4 0.6354 - angle_coeff @angle:c3-px-cf harmonic 59.140 104.860 # SOURCE3 4 same_as_c3-px-ce - angle_coeff @angle:c3-px-ne harmonic 63.210 102.460 # SOURCE3 7 1.8685 - angle_coeff @angle:c3-px-nf harmonic 63.210 102.460 # SOURCE3 7 same_as_c3-px-ne - angle_coeff @angle:c3-px-o harmonic 62.960 113.680 # SOURCE3 28 4.8990 - angle_coeff @angle:c3-px-pe harmonic 60.390 105.730 # SOURCE3 10 4.4059 - angle_coeff @angle:c3-px-pf harmonic 60.390 105.730 # SOURCE3 10 same_as_c3-px-pe - angle_coeff @angle:c3-px-py harmonic 57.460 103.110 # SOURCE3 3 0.8680 - angle_coeff @angle:c3-px-sx harmonic 72.950 99.550 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-px-sy harmonic 71.410 103.410 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-px-ca harmonic 59.260 104.150 # SOURCE3 2 3.6168 - angle_coeff @angle:ca-px-o harmonic 64.720 107.500 # SOURCE3 5 5.7355 - angle_coeff @angle:c-px-c3 harmonic 58.650 101.720 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-px-ce harmonic 59.370 104.210 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-px-o harmonic 63.000 113.790 # SOURCE3 6 0.3877 - angle_coeff @angle:cf-px-cf harmonic 59.370 104.210 # SOURCE3 1 same_as_ce-px-ce - angle_coeff @angle:cf-px-o harmonic 63.000 113.790 # SOURCE3 6 same_as_ce-px-o - angle_coeff @angle:c-px-o harmonic 60.710 114.470 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-px-ne harmonic 66.990 103.220 # SOURCE3 2 0.6807 - angle_coeff @angle:ne-px-o harmonic 67.560 114.130 # SOURCE3 11 8.9737 - angle_coeff @angle:nf-px-nf harmonic 66.990 103.220 # SOURCE3 2 same_as_ne-px-ne - angle_coeff @angle:nf-px-o harmonic 67.560 114.130 # SOURCE3 11 same_as_ne-px-o - angle_coeff @angle:o-px-pe harmonic 62.400 116.500 # SOURCE3 12 8.2925 - angle_coeff @angle:o-px-pf harmonic 62.400 116.500 # SOURCE3 12 same_as_o-px-pe - angle_coeff @angle:o-px-py harmonic 57.960 114.200 # SOURCE3 5 1.7165 - angle_coeff @angle:o-px-sx harmonic 72.440 112.810 # SOURCE3 3 0.8799 - angle_coeff @angle:o-px-sy harmonic 71.990 113.540 # SOURCE3 3 0.5010 - angle_coeff @angle:pe-px-pe harmonic 61.250 110.710 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-px-pf harmonic 61.250 110.710 # SOURCE3 1 same_as_pe-px-pe - angle_coeff @angle:py-px-py harmonic 56.600 107.780 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-px-sx harmonic 94.100 96.240 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-px-sy harmonic 90.960 102.360 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-py-n4 harmonic 59.670 103.830 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-py-na harmonic 61.950 106.890 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-o harmonic 62.250 117.870 # SOURCE3 13 2.3554 - angle_coeff @angle:c3-py-oh harmonic 65.880 100.160 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-os harmonic 64.170 105.390 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-py-px harmonic 56.690 106.270 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-py harmonic 54.980 113.970 # SOURCE3 10 1.6346 - angle_coeff @angle:c3-py-sx harmonic 70.270 106.360 # SOURCE3 4 0.0000 - angle_coeff @angle:ca-py-ca harmonic 59.130 107.550 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-py-o harmonic 63.640 113.980 # SOURCE3 3 0.5309 - angle_coeff @angle:ca-py-oh harmonic 65.370 102.680 # SOURCE4 5 1.2945 - angle_coeff @angle:ca-py-os harmonic 64.980 103.750 # SOURCE3 2 0.0000 - angle_coeff @angle:c-py-c3 harmonic 57.070 110.360 # SOURCE3 1 0.0000 - angle_coeff @angle:c-py-c harmonic 57.910 104.200 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-py-ce harmonic 59.600 106.540 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-py-o harmonic 64.310 112.160 # SOURCE3 5 3.2594 - angle_coeff @angle:ce-py-oh harmonic 64.850 104.770 # SOURCE3 6 2.1852 - angle_coeff @angle:ce-py-os harmonic 65.240 103.340 # SOURCE3 2 0.0000 - angle_coeff @angle:cf-py-cf harmonic 59.600 106.540 # SOURCE3 1 same_as_ce-py-ce - angle_coeff @angle:cf-py-o harmonic 64.310 112.160 # SOURCE3 5 same_as_ce-py-o - angle_coeff @angle:cf-py-oh harmonic 64.850 104.770 # SOURCE3 6 same_as_ce-py-oh - angle_coeff @angle:cf-py-os harmonic 65.240 103.340 # SOURCE3 2 same_as_ce-py-os - angle_coeff @angle:c-py-o harmonic 61.560 115.250 # SOURCE3 6 2.6519 - angle_coeff @angle:c-py-oh harmonic 63.980 102.140 # SOURCE3 6 1.0654 - angle_coeff @angle:c-py-os harmonic 66.040 95.740 # SOURCE3 3 9.0999 - angle_coeff @angle:n3-py-ne harmonic 67.010 108.440 # SOURCE4 12 0.9498 - angle_coeff @angle:n4-py-o harmonic 62.060 115.580 # SOURCE3 4 0.0000 - angle_coeff @angle:n4-py-py harmonic 79.860 55.100 # SOURCE3 4 0.0000 - angle_coeff @angle:na-py-o harmonic 65.180 122.400 # SOURCE3 2 0.0000 - angle_coeff @angle:na-py-py harmonic 85.440 50.880 # SOURCE3 2 0.0000 - angle_coeff @angle:ne-py-ne harmonic 69.540 106.290 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-py-o harmonic 70.320 113.210 # SOURCE3 15 3.8894 - angle_coeff @angle:ne-py-oh harmonic 70.530 104.700 # SOURCE3 26 2.7513 - angle_coeff @angle:ne-py-os harmonic 71.610 101.330 # SOURCE3 2 0.0000 - angle_coeff @angle:nf-py-nf harmonic 69.540 106.290 # SOURCE3 1 same_as_ne-py-ne - angle_coeff @angle:nf-py-o harmonic 70.320 113.210 # SOURCE3 15 same_as_ne-py-o - angle_coeff @angle:nf-py-oh harmonic 70.530 104.700 # SOURCE3 26 same_as_ne-py-oh - angle_coeff @angle:nf-py-os harmonic 71.610 101.330 # SOURCE3 2 same_as_ne-py-os - angle_coeff @angle:oh-py-oh harmonic 72.010 101.780 # SOURCE3 35 2.2937 - angle_coeff @angle:oh-py-pe harmonic 64.390 104.840 # SOURCE3 22 2.0337 - angle_coeff @angle:oh-py-pf harmonic 64.390 104.840 # SOURCE3 22 same_as_oh-py-pe - angle_coeff @angle:oh-py-px harmonic 60.300 104.300 # SOURCE3 8 1.2772 - angle_coeff @angle:oh-py-py harmonic 61.760 100.450 # SOURCE3 6 0.0000 - angle_coeff @angle:oh-py-sx harmonic 75.730 100.940 # SOURCE3 4 0.0000 - angle_coeff @angle:oh-py-sy harmonic 77.890 101.470 # SOURCE3 6 0.2490 - angle_coeff @angle:o-py-oh harmonic 69.900 116.140 # SOURCE3 79 2.1455 - angle_coeff @angle:o-py-os harmonic 69.600 116.790 # SOURCE3 17 1.3534 - angle_coeff @angle:o-py-pe harmonic 62.460 114.560 # SOURCE3 12 3.6114 - angle_coeff @angle:o-py-pf harmonic 62.460 114.560 # SOURCE3 12 same_as_o-py-pe - angle_coeff @angle:o-py-px harmonic 58.710 111.370 # SOURCE3 5 0.3803 - angle_coeff @angle:o-py-py harmonic 56.790 120.430 # SOURCE3 16 6.0629 - angle_coeff @angle:os-py-os harmonic 72.020 101.250 # SOURCE3 8 2.0860 - angle_coeff @angle:os-py-py harmonic 60.540 104.480 # SOURCE3 4 0.0000 - angle_coeff @angle:os-py-sx harmonic 74.640 103.860 # SOURCE3 2 0.0000 - angle_coeff @angle:os-py-sy harmonic 77.620 102.120 # SOURCE3 2 0.0000 - angle_coeff @angle:o-py-sx harmonic 70.140 118.560 # SOURCE3 7 6.2976 - angle_coeff @angle:o-py-sy harmonic 74.750 111.710 # SOURCE3 5 1.1937 - angle_coeff @angle:pe-py-pe harmonic 61.640 107.140 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-py-pf harmonic 61.640 107.140 # SOURCE3 1 same_as_pe-py-pe - angle_coeff @angle:py-py-py harmonic 55.680 112.700 # SOURCE3 1 0.0000 - angle_coeff @angle:py-py-sx harmonic 93.740 61.540 # SOURCE3 4 0.0000 - angle_coeff @angle:sy-py-sy harmonic 92.490 105.170 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s2-o harmonic 41.150 117.250 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-s2-n2 harmonic 42.960 110.840 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-s2-o harmonic 41.410 114.700 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-s2-n1 harmonic 35.940 117.700 # SOURCE2 1 0.0000 - angle_coeff @angle:f-s2-n1 harmonic 41.390 116.900 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-s2-o harmonic 45.710 108.460 # HF/6-31G* 1 - angle_coeff @angle:n2-s2-o harmonic 42.500 121.200 # SOURCE2 2 0.8000 - angle_coeff @angle:o-s2-o harmonic 42.540 116.170 # SOURCE3 1 0.0000 - angle_coeff @angle:o-s2-s harmonic 50.510 118.300 # SOURCE2 1 0.0000 - angle_coeff @angle:s-s2-s harmonic 63.640 115.040 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s4-br harmonic 40.430 98.020 # SOURCE3 1 - angle_coeff @angle:br-s4-c3 harmonic 38.910 92.980 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s4-o harmonic 37.040 112.070 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s4-c1 harmonic 40.890 93.550 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s4-o harmonic 41.280 110.360 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-s4-c2 harmonic 38.790 102.290 # SOURCE3 1 - angle_coeff @angle:c2-s4-c3 harmonic 39.720 94.950 # SOURCE3 1 - angle_coeff @angle:c2-s4-o harmonic 41.680 107.090 # SOURCE3 1 - angle_coeff @angle:c3-s4-c3 harmonic 38.840 96.820 # SOURCE3 11 1.5580 - angle_coeff @angle:c3-s4-ca harmonic 39.410 95.000 # SOURCE3 1 - angle_coeff @angle:c3-s4-f harmonic 41.500 91.700 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-hs harmonic 29.130 90.600 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-i harmonic 33.080 90.530 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-n2 harmonic 43.220 90.590 # SOURCE3 1 - angle_coeff @angle:c3-s4-n3 harmonic 40.780 94.490 # SOURCE3 4 1.5570 - angle_coeff @angle:c3-s4-n harmonic 40.220 96.070 # SOURCE3 4 1.0354 - angle_coeff @angle:c3-s4-n4 harmonic 38.790 92.470 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-na harmonic 40.740 93.070 # SOURCE3 10 1.8813 - angle_coeff @angle:c3-s4-nh harmonic 40.360 97.080 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-no harmonic 39.130 89.530 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-o harmonic 41.060 106.210 # SOURCE3 60 2.0426 - angle_coeff @angle:c3-s4-oh harmonic 42.680 90.250 # SOURCE4 8 0.3023 - angle_coeff @angle:c3-s4-os harmonic 42.690 90.060 # SOURCE3 4 0.4484 - angle_coeff @angle:c3-s4-p2 harmonic 37.780 94.370 # SOURCE3 1 - angle_coeff @angle:c3-s4-p3 harmonic 38.650 96.540 # SOURCE3 4 1.3634 - angle_coeff @angle:c3-s4-p4 harmonic 36.430 97.400 # SOURCE3 1 - angle_coeff @angle:c3-s4-p5 harmonic 38.720 99.180 # SOURCE3 1 - angle_coeff @angle:c3-s4-s4 harmonic 50.930 89.500 # SOURCE3 1 - angle_coeff @angle:c3-s4-s harmonic 48.550 98.720 # SOURCE3 2 0.0185 - angle_coeff @angle:c3-s4-s6 harmonic 48.800 97.480 # SOURCE3 1 - angle_coeff @angle:c3-s4-sh harmonic 48.100 94.660 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-ss harmonic 47.970 95.310 # SOURCE3 3 1.4101 - angle_coeff @angle:ca-s4-ca harmonic 39.580 95.210 # SOURCE3 1 - angle_coeff @angle:ca-s4-o harmonic 41.300 106.630 # SOURCE3 1 - angle_coeff @angle:c-s4-c3 harmonic 38.500 95.070 # SOURCE3 1 - angle_coeff @angle:c-s4-c harmonic 39.630 86.830 # SOURCE3 1 - angle_coeff @angle:cl-s4-cl harmonic 38.990 97.680 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-s4-o harmonic 39.110 108.340 # SOURCE3 2 0.0000 - angle_coeff @angle:c-s4-o harmonic 40.030 106.170 # SOURCE3 1 - angle_coeff @angle:cx-s4-cx harmonic 54.250 48.800 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-s4-o harmonic 40.110 110.000 # SOURCE2 1 0.0000 - angle_coeff @angle:f-s4-f harmonic 43.790 92.710 # SOURCE2 3 0.1490 - angle_coeff @angle:f-s4-o harmonic 43.870 106.810 # SOURCE2 2 0.0100 - angle_coeff @angle:f-s4-s harmonic 47.340 107.500 # SOURCE2 1 0.0000 - angle_coeff @angle:hs-s4-hs harmonic 23.650 87.000 # SOURCE3 2 0.0202 - angle_coeff @angle:hs-s4-n1 harmonic 32.050 90.510 # HF/6-31G* 1 - angle_coeff @angle:hs-s4-o harmonic 31.160 110.270 # SOURCE3 5 0.1908 - angle_coeff @angle:i-s4-i harmonic 34.070 97.290 # SOURCE3 1 - angle_coeff @angle:i-s4-o harmonic 29.610 113.910 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-s4-n1 harmonic 45.300 94.020 # HF/6-31G* 1 - angle_coeff @angle:n1-s4-o harmonic 43.950 110.090 # HF/6-31G* 1 - angle_coeff @angle:n2-s4-n2 harmonic 47.410 90.170 # SOURCE3 1 - angle_coeff @angle:n2-s4-o harmonic 45.130 107.570 # SOURCE3 1 - angle_coeff @angle:n3-s4-n3 harmonic 43.100 91.190 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-s4-o harmonic 42.290 109.070 # SOURCE3 6 2.3605 - angle_coeff @angle:n4-s4-n4 harmonic 37.790 94.610 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-s4-o harmonic 39.520 104.910 # SOURCE3 3 0.4370 - angle_coeff @angle:na-s4-na harmonic 39.810 103.100 # SOURCE3 1 - angle_coeff @angle:na-s4-o harmonic 41.620 109.750 # SOURCE3 10 2.6919 - angle_coeff @angle:nh-s4-nh harmonic 43.150 92.240 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-s4-o harmonic 42.790 107.540 # SOURCE3 3 0.0401 - angle_coeff @angle:n-s4-n harmonic 42.570 91.300 # SOURCE3 1 - angle_coeff @angle:n-s4-o harmonic 42.600 105.700 # SOURCE3 4 1.6857 - angle_coeff @angle:no-s4-no harmonic 39.760 83.400 # SOURCE3 1 0.0000 - angle_coeff @angle:no-s4-o harmonic 39.370 103.580 # SOURCE3 3 1.5109 - angle_coeff @angle:oh-s4-oh harmonic 43.170 100.340 # SOURCE3 1 - angle_coeff @angle:o-s4-o harmonic 46.570 110.610 # SOURCE3 5 3.6413 - angle_coeff @angle:o-s4-oh harmonic 43.430 110.130 # SOURCE4 10 0.5760 - angle_coeff @angle:o-s4-os harmonic 43.590 109.020 # SOURCE3 8 1.5005 - angle_coeff @angle:o-s4-p2 harmonic 37.660 106.770 # SOURCE3 1 - angle_coeff @angle:o-s4-p3 harmonic 39.430 106.510 # SOURCE3 8 4.0943 - angle_coeff @angle:o-s4-p4 harmonic 37.270 103.360 # SOURCE3 1 - angle_coeff @angle:o-s4-p5 harmonic 42.180 96.950 # SOURCE3 1 - angle_coeff @angle:o-s4-s4 harmonic 50.530 104.550 # SOURCE3 1 - angle_coeff @angle:o-s4-s harmonic 48.850 112.220 # SOURCE3 4 2.8682 - angle_coeff @angle:o-s4-s6 harmonic 50.940 102.840 # SOURCE3 1 - angle_coeff @angle:o-s4-sh harmonic 47.960 107.510 # SOURCE3 3 0.7511 - angle_coeff @angle:os-s4-os harmonic 44.590 93.680 # SOURCE3 2 2.4166 - angle_coeff @angle:o-s4-ss harmonic 47.560 109.490 # SOURCE3 5 1.8509 - angle_coeff @angle:p2-s4-p2 harmonic 38.360 92.620 # SOURCE3 1 - angle_coeff @angle:p3-s4-p3 harmonic 39.590 95.710 # SOURCE3 2 1.2239 - angle_coeff @angle:p5-s4-p5 harmonic 40.900 93.860 # SOURCE3 1 - angle_coeff @angle:s4-s4-s4 harmonic 65.560 90.170 # SOURCE3 1 - angle_coeff @angle:s4-s4-s6 harmonic 65.560 90.170 # SOURCE3 1 - angle_coeff @angle:s6-s4-s6 harmonic 64.380 93.520 # SOURCE3 1 - angle_coeff @angle:sh-s4-sh harmonic 58.920 102.760 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-s4-ss harmonic 58.980 102.640 # SOURCE3 1 - angle_coeff @angle:s-s4-s harmonic 60.000 108.080 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-s4-ss harmonic 61.190 95.470 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-br harmonic 41.990 101.570 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-c3 harmonic 39.570 98.990 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-f harmonic 39.450 100.600 # SOURCE2 1 0.0000 - angle_coeff @angle:br-s6-o harmonic 39.980 107.580 # SOURCE3 6 0.3000 - angle_coeff @angle:c1-s6-c1 harmonic 40.100 99.990 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s6-o harmonic 42.610 108.230 # SOURCE3 4 0.0000 - angle_coeff @angle:c2-s6-c2 harmonic 38.710 102.750 # SOURCE3 1 - angle_coeff @angle:c2-s6-c3 harmonic 38.310 104.050 # SOURCE3 1 - angle_coeff @angle:c2-s6-o harmonic 42.250 106.580 # SOURCE3 1 - angle_coeff @angle:c3-s6-c3 harmonic 38.390 102.830 # SOURCE3 7 1.2531 - angle_coeff @angle:c3-s6-ca harmonic 38.480 103.170 # SOURCE3 1 - angle_coeff @angle:c3-s6-cy harmonic 39.140 94.570 # SOURCE4 8 0.4183 - angle_coeff @angle:c3-s6-f harmonic 41.130 97.110 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-hs harmonic 28.120 100.620 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-i harmonic 31.800 97.740 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-n2 harmonic 39.680 112.950 # SOURCE4 11 0.7920 - angle_coeff @angle:c3-s6-n3 harmonic 41.120 101.380 # SOURCE4 60 0.9507 - angle_coeff @angle:c3-s6-n harmonic 39.940 102.970 # SOURCE3 4 0.8785 - angle_coeff @angle:c3-s6-n4 harmonic 38.370 99.400 # SOURCE3 3 0.4695 - angle_coeff @angle:c3-s6-na harmonic 39.840 102.810 # SOURCE3 10 3.1256 - angle_coeff @angle:c3-s6-nh harmonic 39.880 104.310 # SOURCE4 34 1.5848 - angle_coeff @angle:c3-s6-no harmonic 37.590 99.570 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-o harmonic 41.660 108.320 # SOURCE3 112 1.8014 - angle_coeff @angle:c3-s6-oh harmonic 42.370 98.600 # SOURCE4 42 0.8366 - angle_coeff @angle:c3-s6-os harmonic 42.970 96.320 # SOURCE4 30 0.4539 - angle_coeff @angle:c3-s6-p2 harmonic 35.860 106.470 # SOURCE3 1 - angle_coeff @angle:c3-s6-p3 harmonic 37.690 103.400 # SOURCE3 3 0.8516 - angle_coeff @angle:c3-s6-p4 harmonic 35.150 104.120 # SOURCE3 1 - angle_coeff @angle:c3-s6-p5 harmonic 38.150 103.460 # SOURCE3 1 - angle_coeff @angle:c3-s6-s4 harmonic 48.920 98.100 # SOURCE3 1 - angle_coeff @angle:c3-s6-s harmonic 48.070 104.500 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-s6 harmonic 47.990 101.950 # SOURCE3 1 - angle_coeff @angle:c3-s6-sh harmonic 47.570 101.840 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-ss harmonic 47.260 102.470 # SOURCE3 3 1.7451 - angle_coeff @angle:ca-s6-ca harmonic 38.670 103.080 # SOURCE3 1 - angle_coeff @angle:ca-s6-o harmonic 42.780 104.070 # SOURCE4 59 0.5636 - angle_coeff @angle:c-s6-c3 harmonic 37.620 101.240 # SOURCE3 1 - angle_coeff @angle:c-s6-c harmonic 36.960 99.820 # SOURCE3 1 - angle_coeff @angle:cc-s6-o harmonic 42.850 103.630 # SOURCE4 9 0.5934 - angle_coeff @angle:cl-s6-cl harmonic 38.290 101.250 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-s6-f harmonic 38.940 99.000 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-s6-o harmonic 39.360 107.660 # SOURCE3 4 0.0000 - angle_coeff @angle:c-s6-o harmonic 40.020 107.970 # SOURCE3 1 - angle_coeff @angle:c-s6-os harmonic 40.270 102.120 # SOURCE3 1 - angle_coeff @angle:cx-s6-cx harmonic 53.940 54.700 # SOURCE2 1 0.0000 - angle_coeff @angle:cy-s6-o harmonic 39.940 110.220 # SOURCE4 20 1.1009 - angle_coeff @angle:f-s6-f harmonic 44.300 94.700 # SOURCE2 3 0.9899 - angle_coeff @angle:f-s6-o harmonic 45.290 106.480 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-s6-hs harmonic 22.430 99.020 # SOURCE3 2 0.0595 - angle_coeff @angle:hs-s6-n1 harmonic 34.230 97.270 # HF/6-31G* 1 - angle_coeff @angle:hs-s6-o harmonic 32.480 107.600 # SOURCE3 10 0.0343 - angle_coeff @angle:i-s6-i harmonic 33.730 99.250 # SOURCE3 1 - angle_coeff @angle:i-s6-o harmonic 29.870 109.740 # SOURCE3 2 0.0000 - angle_coeff @angle:n1-s6-n1 harmonic 52.370 95.520 # HF/6-31G* 1 - angle_coeff @angle:n1-s6-o harmonic 49.300 107.520 # HF/6-31G* 1 - angle_coeff @angle:n2-s6-n2 harmonic 47.050 98.610 # SOURCE3 1 - angle_coeff @angle:n2-s6-o harmonic 45.100 116.410 # SOURCE3 3 5.0830 - angle_coeff @angle:n2-s6-oh harmonic 44.890 106.960 # SOURCE3 2 0.0000 - angle_coeff @angle:n2-s6-os harmonic 45.860 103.250 # SOURCE3 1 - angle_coeff @angle:n3-s6-n3 harmonic 44.730 98.570 # SOURCE4 7 0.2690 - angle_coeff @angle:n3-s6-o harmonic 45.610 106.800 # SOURCE3 14 1.7908 - angle_coeff @angle:n3-s6-os harmonic 45.580 99.260 # SOURCE4 8 0.5141 - angle_coeff @angle:n4-s6-n4 harmonic 37.520 101.850 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-s6-o harmonic 41.190 102.920 # SOURCE3 10 1.5434 - angle_coeff @angle:na-s6-na harmonic 42.390 98.040 # SOURCE3 1 - angle_coeff @angle:na-s6-o harmonic 44.090 105.670 # SOURCE3 20 0.8019 - angle_coeff @angle:nh-s6-nh harmonic 43.940 94.560 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-s6-o harmonic 43.940 109.120 # SOURCE3 6 0.9556 - angle_coeff @angle:n-s6-n harmonic 41.410 104.160 # SOURCE3 1 - angle_coeff @angle:n-s6-o harmonic 44.260 105.910 # SOURCE3 8 0.2953 - angle_coeff @angle:no-s6-no harmonic 38.320 91.630 # SOURCE3 1 0.0000 - angle_coeff @angle:no-s6-o harmonic 39.210 107.430 # SOURCE3 6 1.5494 - angle_coeff @angle:n-s6-os harmonic 44.300 99.230 # SOURCE4 5 0.9794 - angle_coeff @angle:oh-s6-oh harmonic 46.090 100.340 # SOURCE3 6 0.0076 - angle_coeff @angle:oh-s6-os harmonic 47.130 96.620 # SOURCE4 26 0.6688 - angle_coeff @angle:oh-s6-p2 harmonic 37.140 109.670 # SOURCE3 2 0.0000 - angle_coeff @angle:o-s6-o harmonic 46.660 119.730 # SOURCE4 324 2.0530 - angle_coeff @angle:o-s6-oh harmonic 46.380 108.210 # SOURCE3 18 0.7437 - angle_coeff @angle:o-s6-os harmonic 46.660 107.840 # SOURCE3 12 0.7025 - angle_coeff @angle:o-s6-p2 harmonic 37.890 106.610 # SOURCE3 1 - angle_coeff @angle:o-s6-p3 harmonic 39.630 107.070 # SOURCE3 22 1.0550 - angle_coeff @angle:o-s6-p4 harmonic 36.540 105.670 # SOURCE3 1 - angle_coeff @angle:o-s6-p5 harmonic 40.380 106.640 # SOURCE3 1 - angle_coeff @angle:o-s6-s4 harmonic 49.910 107.850 # SOURCE3 1 - angle_coeff @angle:o-s6-s harmonic 50.300 110.290 # SOURCE3 6 2.2405 - angle_coeff @angle:o-s6-s6 harmonic 50.330 106.070 # SOURCE3 1 - angle_coeff @angle:o-s6-sh harmonic 49.520 106.810 # SOURCE3 6 0.6292 - angle_coeff @angle:os-s6-os harmonic 46.800 98.700 # SOURCE3 1 0.0000 - angle_coeff @angle:o-s6-ss harmonic 49.150 107.430 # SOURCE3 10 1.1423 - angle_coeff @angle:p3-s6-p3 harmonic 37.080 110.170 # SOURCE3 4 5.3678 - angle_coeff @angle:p5-s6-p5 harmonic 38.770 104.490 # SOURCE3 1 - angle_coeff @angle:s4-s6-s4 harmonic 61.650 101.990 # SOURCE3 1 - angle_coeff @angle:s4-s6-s6 harmonic 65.560 90.170 # SOURCE3 1 - angle_coeff @angle:s6-s6-s6 harmonic 61.260 103.290 # SOURCE3 1 - angle_coeff @angle:sh-s6-sh harmonic 59.550 106.430 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-s6-ss harmonic 60.490 102.640 # SOURCE3 1 - angle_coeff @angle:s-s6-s harmonic 60.770 109.340 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-s6-ss harmonic 60.590 101.820 # SOURCE3 1 0.0000 - angle_coeff @angle:br-sh-hs harmonic 27.240 95.640 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-sh-hs harmonic 30.170 95.990 # calculated_based_on_C#C-SH 0 - angle_coeff @angle:c2-sh-hs harmonic 28.660 97.080 # SOURCE4 5 0.3132 - angle_coeff @angle:c3-sh-hs harmonic 28.120 96.600 # SOURCE3 12 0.8009 - angle_coeff @angle:ca-sh-hs harmonic 28.980 94.840 # SOURCE4 13 0.4130 - angle_coeff @angle:cc-sh-hs harmonic 29.040 95.380 # SOURCE4 8 1.1410 - angle_coeff @angle:c-sh-hs harmonic 28.760 96.070 # SOURCE3 6 1.1164 - angle_coeff @angle:f-sh-hs harmonic 30.090 96.500 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-hs harmonic 23.430 93.720 # SOURCE3 3 0.4777 - angle_coeff @angle:hs-sh-i harmonic 23.210 96.440 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-n1 harmonic 32.340 93.510 # HF/6-31G* 1 - angle_coeff @angle:hs-sh-n2 harmonic 30.110 95.820 # SOURCE3 5 3.1495 - angle_coeff @angle:hs-sh-n harmonic 30.290 95.590 # SOURCE3 4 3.9065 - angle_coeff @angle:hs-sh-n3 harmonic 30.070 95.980 # SOURCE3 3 1.1735 - angle_coeff @angle:hs-sh-n4 harmonic 29.500 93.130 # SOURCE3 3 0.1675 - angle_coeff @angle:hs-sh-na harmonic 30.110 97.380 # SOURCE3 9 1.0223 - angle_coeff @angle:hs-sh-nh harmonic 29.730 101.110 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-no harmonic 29.630 92.930 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-o harmonic 30.170 109.230 # SOURCE3 2 0.0068 - angle_coeff @angle:hs-sh-oh harmonic 30.500 98.640 # SOURCE3 2 0.0605 - angle_coeff @angle:hs-sh-os harmonic 30.880 98.150 # SOURCE3 3 0.1661 - angle_coeff @angle:hs-sh-p2 harmonic 27.940 99.120 # SOURCE3 10 5.4110 - angle_coeff @angle:hs-sh-p3 harmonic 26.260 95.810 # SOURCE3 3 0.4396 - angle_coeff @angle:hs-sh-p4 harmonic 26.700 94.220 # SOURCE3 4 0.7605 - angle_coeff @angle:hs-sh-p5 harmonic 27.090 94.520 # SOURCE3 3 0.5589 - angle_coeff @angle:hs-sh-s harmonic 32.420 102.870 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-sh-s4 harmonic 33.290 92.160 # SOURCE3 3 1.6519 - angle_coeff @angle:hs-sh-s6 harmonic 33.980 93.830 # SOURCE3 3 1.2561 - angle_coeff @angle:hs-sh-sh harmonic 33.890 99.070 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-sh-ss harmonic 33.730 99.170 # SOURCE3 3 0.2457 - angle_coeff @angle:br-ss-br harmonic 41.920 102.920 # SOURCE3 1 0.0000 - angle_coeff @angle:br-ss-c3 harmonic 39.460 99.030 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-ss-c1 harmonic 41.480 98.300 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-ss-c3 harmonic 39.350 99.900 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-ss-c2 harmonic 39.870 99.560 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-c3 harmonic 38.710 100.370 # SOURCE4 100 2.3280 - angle_coeff @angle:c2-ss-cy harmonic 40.860 88.610 # SOURCE4 27 0.4481 - angle_coeff @angle:c2-ss-n2 harmonic 40.330 106.760 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-na harmonic 40.680 100.510 # SOURCE3 6 6.9702 - angle_coeff @angle:c2-ss-os harmonic 43.660 89.760 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-ss harmonic 51.300 92.260 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-c3 harmonic 37.940 99.920 # SOURCE3 14 2.0723 - angle_coeff @angle:c3-ss-ca harmonic 38.040 102.120 # SOURCE4 161 1.3084 - angle_coeff @angle:c3-ss-cc harmonic 38.610 100.850 # SOURCE4 74 1.3149 - angle_coeff @angle:c3-ss-cd harmonic 38.730 100.210 # SOURCE4 13 1.3340 - angle_coeff @angle:c3-ss-cl harmonic 37.940 99.400 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-ss-cy harmonic 38.750 94.320 # SOURCE4 62 0.3646 - angle_coeff @angle:c3-ss-f harmonic 39.670 97.490 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-i harmonic 35.060 100.000 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-n1 harmonic 41.250 98.440 # HF/6-31G* 1 - angle_coeff @angle:c3-ss-n2 harmonic 41.260 96.420 # SOURCE3 5 1.3604 - angle_coeff @angle:c3-ss-n3 harmonic 40.110 98.830 # SOURCE3 3 0.2909 - angle_coeff @angle:c3-ss-n harmonic 39.860 100.300 # SOURCE3 4 0.6579 - angle_coeff @angle:c3-ss-n4 harmonic 39.380 97.790 # SOURCE3 3 0.2002 - angle_coeff @angle:c3-ss-na harmonic 39.740 100.140 # SOURCE3 12 1.7415 - angle_coeff @angle:c3-ss-nh harmonic 39.890 100.630 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-no harmonic 39.050 98.620 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-o harmonic 40.460 106.600 # SOURCE3 2 1.6714 - angle_coeff @angle:c3-ss-oh harmonic 40.850 98.280 # SOURCE3 2 1.4326 - angle_coeff @angle:c3-ss-os harmonic 40.650 98.210 # SOURCE3 4 1.7097 - angle_coeff @angle:c3-ss-p2 harmonic 39.660 98.410 # SOURCE3 8 0.9454 - angle_coeff @angle:c3-ss-p3 harmonic 37.720 98.700 # SOURCE3 3 0.0356 - angle_coeff @angle:c3-ss-p4 harmonic 38.030 98.160 # SOURCE3 4 0.1361 - angle_coeff @angle:c3-ss-p5 harmonic 37.500 100.220 # SOURCE4 23 1.1410 - angle_coeff @angle:c3-ss-s4 harmonic 47.600 96.370 # SOURCE3 3 0.0202 - angle_coeff @angle:c3-ss-s harmonic 47.470 101.900 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-s6 harmonic 48.260 96.760 # SOURCE3 3 1.5680 - angle_coeff @angle:c3-ss-sh harmonic 47.800 101.930 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-ss harmonic 47.780 103.100 # SOURCE4 70 1.3377 - angle_coeff @angle:ca-ss-ca harmonic 39.270 98.710 # SOURCE4 97 1.2321 - angle_coeff @angle:ca-ss-cc harmonic 41.730 89.010 # SOURCE4 88 1.2324 - angle_coeff @angle:ca-ss-cd harmonic 41.420 90.360 # SOURCE4 46 0.9833 - angle_coeff @angle:ca-ss-cl harmonic 37.980 101.050 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ss-n harmonic 41.150 97.160 # SOURCE3 1 - angle_coeff @angle:ca-ss-na harmonic 40.520 99.320 # SOURCE3 1 - angle_coeff @angle:ca-ss-nc harmonic 43.300 94.760 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ss-nd harmonic 43.300 94.760 # SOURCE3 1 same_as_ca-ss-nc - angle_coeff @angle:ca-ss-ss harmonic 47.820 104.900 # SOURCE4 19 0.8743 - angle_coeff @angle:c-ss-c2 harmonic 41.060 92.430 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ss-c3 harmonic 38.470 100.290 # SOURCE3 5 2.2127 - angle_coeff @angle:c-ss-c harmonic 38.920 101.400 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ss-cc harmonic 41.050 92.430 # SOURCE4 14 2.3600 - angle_coeff @angle:cc-ss-cc harmonic 41.930 89.910 # SOURCE3 11 2.2164 - angle_coeff @angle:cc-ss-cd harmonic 41.970 89.740 # SOURCE4 49 0.7509 - angle_coeff @angle:cc-ss-n harmonic 41.560 97.160 # SOURCE3 1 same_as_cd-ss-n - angle_coeff @angle:cc-ss-na harmonic 40.910 99.330 # SOURCE3 18 same_as_cd-ss-na - angle_coeff @angle:cc-ss-nc harmonic 44.100 93.610 # SOURCE4 10 0.8252 - angle_coeff @angle:cc-ss-os harmonic 41.600 98.810 # SOURCE3 2 2.1583 - angle_coeff @angle:cc-ss-ss harmonic 48.670 102.460 # SOURCE3 2 0.0000 - angle_coeff @angle:cd-ss-cd harmonic 41.930 89.910 # SOURCE3 11 2.2164 - angle_coeff @angle:cd-ss-n harmonic 41.560 97.160 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-ss-na harmonic 40.910 99.330 # SOURCE3 18 2.5847 - angle_coeff @angle:cd-ss-nd harmonic 43.630 95.660 # SOURCE3 3 0.0000 - angle_coeff @angle:cd-ss-os harmonic 41.600 98.810 # SOURCE3 2 same_as_cc-ss-os - angle_coeff @angle:cd-ss-ss harmonic 50.980 93.360 # SOURCE4 11 0.3795 - angle_coeff @angle:cl-ss-cl harmonic 37.900 103.370 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-ss-cx harmonic 54.740 48.300 # SOURCE2 1 0.0000 - angle_coeff @angle:f-ss-f harmonic 41.410 98.300 # SOURCE2 1 0.0000 - angle_coeff @angle:f-ss-ss harmonic 47.400 108.300 # SOURCE2 1 0.0000 - angle_coeff @angle:i-ss-i harmonic 36.380 106.290 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-ss-n1 harmonic 45.720 96.960 # HF/6-31G* 1 - angle_coeff @angle:n2-ss-n2 harmonic 44.500 96.750 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-ss-n3 harmonic 41.610 102.340 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-ss-n4 harmonic 39.760 101.190 # SOURCE3 1 0.0000 - angle_coeff @angle:na-ss-na harmonic 41.250 102.810 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-ss-nc harmonic 46.990 97.750 # SOURCE4 8 0.3345 - angle_coeff @angle:nd-ss-nd harmonic 46.580 99.500 # SOURCE2 1 same_as_nc-ss-nc - angle_coeff @angle:nh-ss-nh harmonic 40.860 107.890 # SOURCE3 1 0.0000 - angle_coeff @angle:n-ss-n harmonic 41.570 103.100 # SOURCE3 1 0.0000 - angle_coeff @angle:no-ss-no harmonic 38.430 106.430 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-ss-oh harmonic 42.690 104.250 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-o harmonic 43.680 119.300 # SOURCE2 1 0.0000 - angle_coeff @angle:o-ss-p5 harmonic 38.880 106.410 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-s6 harmonic 49.380 105.390 # SOURCE3 1 - angle_coeff @angle:os-ss-os harmonic 42.400 102.990 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-ss harmonic 49.130 112.700 # SOURCE2 1 0.0000 - angle_coeff @angle:p2-ss-p2 harmonic 41.220 99.520 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-ss-p3 harmonic 37.800 101.670 # SOURCE3 1 - angle_coeff @angle:p5-ss-p5 harmonic 40.330 89.830 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-ss-s4 harmonic 60.990 96.080 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-ss-s6 harmonic 60.060 101.260 # SOURCE3 1 - angle_coeff @angle:s6-ss-s6 harmonic 60.590 101.810 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-ss-sh harmonic 60.410 107.540 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-ss-ss harmonic 60.950 106.530 # SOURCE3 1 - angle_coeff @angle:s-ss-s harmonic 57.790 115.040 # SOURCE3 1 - angle_coeff @angle:ss-ss-ss harmonic 60.570 108.760 # SOURCE4 8 0.2385 - angle_coeff @angle:c3-sx-ca harmonic 38.700 96.410 # SOURCE4 13 0.3130 - angle_coeff @angle:c3-sx-cc harmonic 39.120 95.110 # SOURCE4 17 0.6557 - angle_coeff @angle:c3-sx-ce harmonic 39.300 94.950 # SOURCE3 3 0.0007 - angle_coeff @angle:c3-sx-cf harmonic 39.300 94.950 # SOURCE3 3 same_as_c3-sx-ce - angle_coeff @angle:c3-sx-ne harmonic 40.880 90.060 # SOURCE3 5 1.9627 - angle_coeff @angle:c3-sx-nf harmonic 40.880 90.060 # SOURCE3 5 same_as_c3-sx-ne - angle_coeff @angle:c3-sx-o harmonic 40.630 107.880 # SOURCE3 30 0.8721 - angle_coeff @angle:c3-sx-pe harmonic 38.060 94.320 # SOURCE3 7 0.5547 - angle_coeff @angle:c3-sx-pf harmonic 38.060 94.320 # SOURCE3 7 same_as_c3-sx-pe - angle_coeff @angle:c3-sx-px harmonic 36.710 96.460 # SOURCE3 3 1.3351 - angle_coeff @angle:c3-sx-py harmonic 36.650 95.670 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-sx-sx harmonic 45.310 91.470 # SOURCE3 4 1.9919 - angle_coeff @angle:c3-sx-sy harmonic 46.490 95.470 # SOURCE3 3 2.8422 - angle_coeff @angle:ca-sx-ca harmonic 38.770 95.210 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-sx-o harmonic 40.550 106.890 # SOURCE4 25 0.5562 - angle_coeff @angle:c-sx-c3 harmonic 38.800 92.710 # SOURCE3 3 0.3095 - angle_coeff @angle:c-sx-c harmonic 39.310 86.850 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-sx-o harmonic 41.250 104.490 # SOURCE4 17 1.7759 - angle_coeff @angle:ce-sx-ce harmonic 39.430 94.960 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-sx-o harmonic 40.910 107.470 # SOURCE3 5 0.3128 - angle_coeff @angle:cf-sx-cf harmonic 39.430 94.960 # SOURCE3 1 same_as_ce-sx-ce - angle_coeff @angle:cf-sx-o harmonic 40.910 107.470 # SOURCE3 5 same_as_ce-sx-o - angle_coeff @angle:c-sx-o harmonic 39.710 106.170 # SOURCE3 5 0.9477 - angle_coeff @angle:ne-sx-ne harmonic 41.530 90.170 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-sx-o harmonic 40.900 109.200 # SOURCE3 7 1.4542 - angle_coeff @angle:nf-sx-nf harmonic 41.530 90.170 # SOURCE3 1 same_as_ne-sx-ne - angle_coeff @angle:nf-sx-o harmonic 40.900 109.200 # SOURCE3 7 same_as_ne-sx-o - angle_coeff @angle:o-sx-pe harmonic 38.070 106.430 # SOURCE3 9 2.8345 - angle_coeff @angle:o-sx-pf harmonic 38.070 106.430 # SOURCE3 9 same_as_o-sx-pe - angle_coeff @angle:o-sx-px harmonic 37.160 104.770 # SOURCE3 3 1.9810 - angle_coeff @angle:o-sx-py harmonic 36.140 109.130 # SOURCE3 7 5.6840 - angle_coeff @angle:o-sx-sx harmonic 44.100 104.650 # SOURCE3 6 3.0524 - angle_coeff @angle:o-sx-sy harmonic 47.070 103.410 # SOURCE3 5 0.9618 - angle_coeff @angle:pe-sx-pe harmonic 38.750 92.620 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-sx-pf harmonic 38.750 92.620 # SOURCE3 1 same_as_pe-sx-pe - angle_coeff @angle:py-sx-py harmonic 43.010 69.230 # SOURCE3 3 17.4143 - angle_coeff @angle:sx-sx-sx harmonic 58.780 84.900 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-sx-sy harmonic 59.380 93.520 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-sy-ca harmonic 38.000 103.860 # SOURCE4 54 0.3180 - angle_coeff @angle:c3-sy-cc harmonic 38.280 102.190 # SOURCE4 12 1.5324 - angle_coeff @angle:c3-sy-ce harmonic 38.030 103.810 # SOURCE3 3 0.3368 - angle_coeff @angle:c3-sy-cf harmonic 38.030 103.810 # SOURCE3 3 same_as_c3-sy-ce - angle_coeff @angle:c3-sy-ne harmonic 39.420 103.120 # SOURCE3 5 4.1882 - angle_coeff @angle:c3-sy-nf harmonic 39.420 103.120 # SOURCE3 5 same_as_c3-sy-ne - angle_coeff @angle:c3-sy-o harmonic 41.280 108.480 # SOURCE3 62 0.8576 - angle_coeff @angle:c3-sy-pe harmonic 35.490 106.030 # SOURCE3 6 2.6117 - angle_coeff @angle:c3-sy-pf harmonic 35.490 106.030 # SOURCE3 6 same_as_c3-sy-pe - angle_coeff @angle:c3-sy-px harmonic 35.450 103.620 # SOURCE3 3 0.7078 - angle_coeff @angle:c3-sy-py harmonic 36.330 103.390 # SOURCE3 3 0.4563 - angle_coeff @angle:c3-sy-sx harmonic 44.560 104.640 # SOURCE3 3 4.6276 - angle_coeff @angle:c3-sy-sy harmonic 45.480 100.780 # SOURCE3 4 1.1633 - angle_coeff @angle:ca-sy-ca harmonic 37.950 104.040 # SOURCE4 25 2.0762 - angle_coeff @angle:ca-sy-cc harmonic 37.720 105.090 # SOURCE4 5 0.3628 - angle_coeff @angle:ca-sy-n3 harmonic 40.110 102.480 # SOURCE4 180 1.0802 - angle_coeff @angle:ca-sy-n harmonic 39.350 105.450 # SOURCE4 51 1.1497 - angle_coeff @angle:ca-sy-ne harmonic 39.330 103.470 # SOURCE4 11 1.6071 - angle_coeff @angle:ca-sy-nh harmonic 39.330 105.590 # SOURCE4 78 1.5805 - angle_coeff @angle:ca-sy-o harmonic 41.200 108.730 # SOURCE3 26 1.2638 - angle_coeff @angle:ca-sy-oh harmonic 41.070 101.250 # SOURCE4 23 0.9100 - angle_coeff @angle:ca-sy-os harmonic 42.320 92.980 # SOURCE3 1 0.0000 - angle_coeff @angle:c-sy-c3 harmonic 37.600 101.250 # SOURCE3 3 1.1850 - angle_coeff @angle:c-sy-c harmonic 37.060 99.810 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-sy-n3 harmonic 40.090 102.390 # SOURCE4 17 0.6395 - angle_coeff @angle:cc-sy-o harmonic 41.420 107.270 # SOURCE4 62 0.9782 - angle_coeff @angle:cd-sy-n3 harmonic 40.140 102.730 # SOURCE4 13 0.5722 - angle_coeff @angle:cd-sy-nh harmonic 41.070 97.200 # SOURCE4 6 0.2429 - angle_coeff @angle:cd-sy-o harmonic 41.360 108.420 # SOURCE4 38 0.6229 - angle_coeff @angle:ce-sy-ce harmonic 38.220 102.780 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-sy-o harmonic 41.510 107.250 # SOURCE3 10 0.5477 - angle_coeff @angle:cf-sy-cf harmonic 38.220 102.780 # SOURCE3 1 same_as_ce-sy-ce - angle_coeff @angle:cf-sy-o harmonic 41.510 107.250 # SOURCE3 10 same_as_ce-sy-o - angle_coeff @angle:c-sy-o harmonic 40.090 107.230 # SOURCE3 10 0.8425 - angle_coeff @angle:f-sy-o harmonic 45.090 105.600 # SOURCE4 7 0.2000 - angle_coeff @angle:n2-sy-o harmonic 43.410 123.530 # SOURCE4 6 1.2388 - angle_coeff @angle:n3-sy-ne harmonic 41.520 102.400 # SOURCE4 5 1.3390 - angle_coeff @angle:n3-sy-o harmonic 44.080 107.110 # SOURCE4 375 1.1257 - angle_coeff @angle:na-sy-na harmonic 42.390 98.040 # SOURCE3 1 - angle_coeff @angle:nc-sy-nc harmonic 47.080 98.040 # SOURCE3 2 - angle_coeff @angle:nd-sy-nd harmonic 47.080 98.040 # SOURCE3 2 - angle_coeff @angle:ne-sy-ne harmonic 41.660 98.620 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-sy-o harmonic 43.100 107.060 # SOURCE3 14 2.2705 - angle_coeff @angle:nf-sy-nf harmonic 41.660 98.620 # SOURCE3 1 same_as_ne-sy-ne - angle_coeff @angle:nf-sy-o harmonic 43.100 107.060 # SOURCE3 14 same_as_ne-sy-o - angle_coeff @angle:nh-sy-o harmonic 43.910 106.380 # SOURCE4 123 1.6517 - angle_coeff @angle:n-sy-o harmonic 43.660 107.500 # SOURCE4 61 1.8720 - angle_coeff @angle:o-sy-o harmonic 45.300 121.880 # SOURCE3 46 0.9495 - angle_coeff @angle:o-sy-oh harmonic 45.210 106.930 # SOURCE3 8 0.7424 - angle_coeff @angle:o-sy-os harmonic 44.040 108.310 # SOURCE4 7 0.1222 - angle_coeff @angle:o-sy-pe harmonic 37.280 106.900 # SOURCE3 12 1.4524 - angle_coeff @angle:o-sy-pf harmonic 37.280 106.900 # SOURCE3 12 same_as_o-sy-pe - angle_coeff @angle:o-sy-px harmonic 36.810 106.170 # SOURCE3 6 0.7059 - angle_coeff @angle:o-sy-py harmonic 37.840 106.670 # SOURCE3 10 0.6478 - angle_coeff @angle:o-sy-sx harmonic 46.420 106.330 # SOURCE3 10 2.0456 - angle_coeff @angle:o-sy-sy harmonic 46.560 106.190 # SOURCE3 12 0.1754 - angle_coeff @angle:py-sy-py harmonic 36.250 104.490 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-sy-sx harmonic 56.860 101.990 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-sy-sy harmonic 56.630 103.290 # SOURCE3 1 0.0000 - } # (end of angle_coeffs) - - write_once("Data Angles By Type") { - @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw - @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow - @angle:br-c1-br @atom:br @atom:c1 @atom:br - @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1 - @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1 - @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2 - @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3 - @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca - @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl - @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f - @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha - @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc - @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i - @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1 - @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2 - @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3 - @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4 - @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n - @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na - @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh - @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no - @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o - @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh - @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os - @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2 - @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3 - @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4 - @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5 - @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4 - @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6 - @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s - @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh - @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss - @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2 - @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce - @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1 - @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o - @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2 - @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3 - @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg - @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1 - @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca - @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1 - @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha - @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha - @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl - @angle:f-c1-f @atom:f @atom:c1 @atom:f - @angle:i-c1-i @atom:i @atom:c1 @atom:i - @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1 - @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3 - @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh - @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os - @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3 - @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss - @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2 - @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o - @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s - @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3 - @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4 - @angle:na-c1-na @atom:na @atom:c1 @atom:na - @angle:ne-c1-o @atom:ne @atom:c1 @atom:o - @angle:ne-c1-s @atom:ne @atom:c1 @atom:s - @angle:nf-c1-o @atom:nf @atom:c1 @atom:o - @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh - @angle:n-c1-n @atom:n @atom:c1 @atom:n - @angle:no-c1-no @atom:no @atom:c1 @atom:no - @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh - @angle:o-c1-o @atom:o @atom:c1 @atom:o - @angle:os-c1-os @atom:os @atom:c1 @atom:os - @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2 - @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3 - @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4 - @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5 - @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2 - @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4 - @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6 - @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh - @angle:s-c1-s @atom:s @atom:c1 @atom:s - @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss - @angle:br-c2-br @atom:br @atom:c2 @atom:br - @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2 - @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3 - @angle:br-c2-ce @atom:br @atom:c2 @atom:ce - @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4 - @angle:br-c2-ha @atom:br @atom:c2 @atom:ha - @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1 - @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2 - @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3 - @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f - @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha - @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2 - @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3 - @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca - @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc - @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd - @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl - @angle:c2-c2-cx @atom:c2 @atom:c2 @atom:cx - @angle:c2-c2-cy @atom:c2 @atom:c2 @atom:cy - @angle:c2-c2-f @atom:c2 @atom:c2 @atom:f - @angle:c2-c2-h4 @atom:c2 @atom:c2 @atom:h4 - @angle:c2-c2-ha @atom:c2 @atom:c2 @atom:ha - @angle:c2-c2-hc @atom:c2 @atom:c2 @atom:hc - @angle:c2-c2-hx @atom:c2 @atom:c2 @atom:hx - @angle:c2-c2-i @atom:c2 @atom:c2 @atom:i - @angle:c2-c2-n1 @atom:c2 @atom:c2 @atom:n1 - @angle:c2-c2-n2 @atom:c2 @atom:c2 @atom:n2 - @angle:c2-c2-n3 @atom:c2 @atom:c2 @atom:n3 - @angle:c2-c2-n4 @atom:c2 @atom:c2 @atom:n4 - @angle:c2-c2-n @atom:c2 @atom:c2 @atom:n - @angle:c2-c2-na @atom:c2 @atom:c2 @atom:na - @angle:c2-c2-nh @atom:c2 @atom:c2 @atom:nh - @angle:c2-c2-no @atom:c2 @atom:c2 @atom:no - @angle:c2-c2-o @atom:c2 @atom:c2 @atom:o - @angle:c2-c2-oh @atom:c2 @atom:c2 @atom:oh - @angle:c2-c2-os @atom:c2 @atom:c2 @atom:os - @angle:c2-c2-p2 @atom:c2 @atom:c2 @atom:p2 - @angle:c2-c2-p3 @atom:c2 @atom:c2 @atom:p3 - @angle:c2-c2-p4 @atom:c2 @atom:c2 @atom:p4 - @angle:c2-c2-p5 @atom:c2 @atom:c2 @atom:p5 - @angle:c2-c2-s4 @atom:c2 @atom:c2 @atom:s4 - @angle:c2-c2-s6 @atom:c2 @atom:c2 @atom:s6 - @angle:c2-c2-s @atom:c2 @atom:c2 @atom:s - @angle:c2-c2-sh @atom:c2 @atom:c2 @atom:sh - @angle:c2-c2-ss @atom:c2 @atom:c2 @atom:ss - @angle:c3-c2-c3 @atom:c3 @atom:c2 @atom:c3 - @angle:c3-c2-cc @atom:c3 @atom:c2 @atom:cc - @angle:c3-c2-cd @atom:c3 @atom:c2 @atom:cd - @angle:c3-c2-ce @atom:c3 @atom:c2 @atom:ce - @angle:c3-c2-cf @atom:c3 @atom:c2 @atom:cf - @angle:c3-c2-h4 @atom:c3 @atom:c2 @atom:h4 - @angle:c3-c2-ha @atom:c3 @atom:c2 @atom:ha - @angle:c3-c2-hc @atom:c3 @atom:c2 @atom:hc - @angle:c3-c2-n2 @atom:c3 @atom:c2 @atom:n2 - @angle:c3-c2-n @atom:c3 @atom:c2 @atom:n - @angle:c3-c2-na @atom:c3 @atom:c2 @atom:na - @angle:c3-c2-ne @atom:c3 @atom:c2 @atom:ne - @angle:c3-c2-nf @atom:c3 @atom:c2 @atom:nf - @angle:c3-c2-nh @atom:c3 @atom:c2 @atom:nh - @angle:c3-c2-o @atom:c3 @atom:c2 @atom:o - @angle:c3-c2-oh @atom:c3 @atom:c2 @atom:oh - @angle:c3-c2-os @atom:c3 @atom:c2 @atom:os - @angle:c3-c2-p2 @atom:c3 @atom:c2 @atom:p2 - @angle:c3-c2-s @atom:c3 @atom:c2 @atom:s - @angle:c3-c2-ss @atom:c3 @atom:c2 @atom:ss - @angle:ca-c2-ca @atom:ca @atom:c2 @atom:ca - @angle:ca-c2-hc @atom:ca @atom:c2 @atom:hc - @angle:c-c2-c2 @atom:c @atom:c2 @atom:c2 - @angle:c-c2-c3 @atom:c @atom:c2 @atom:c3 - @angle:c-c2-c @atom:c @atom:c2 @atom:c - @angle:cc-c2-h4 @atom:cc @atom:c2 @atom:h4 - @angle:cc-c2-ha @atom:cc @atom:c2 @atom:ha - @angle:cc-c2-nh @atom:cc @atom:c2 @atom:nh - @angle:cc-c2-o @atom:cc @atom:c2 @atom:o - @angle:cd-c2-ha @atom:cd @atom:c2 @atom:ha - @angle:ce-c2-cl @atom:ce @atom:c2 @atom:cl - @angle:ce-c2-h4 @atom:ce @atom:c2 @atom:h4 - @angle:ce-c2-ha @atom:ce @atom:c2 @atom:ha - @angle:ce-c2-na @atom:ce @atom:c2 @atom:na - @angle:ce-c2-nh @atom:ce @atom:c2 @atom:nh - @angle:ce-c2-no @atom:ce @atom:c2 @atom:no - @angle:ce-c2-o @atom:ce @atom:c2 @atom:o - @angle:ce-c2-oh @atom:ce @atom:c2 @atom:oh - @angle:ce-c2-os @atom:ce @atom:c2 @atom:os - @angle:cf-c2-ha @atom:cf @atom:c2 @atom:ha - @angle:c-c2-ha @atom:c @atom:c2 @atom:ha - @angle:c-c2-hc @atom:c @atom:c2 @atom:hc - @angle:cl-c2-cl @atom:cl @atom:c2 @atom:cl - @angle:cl-c2-h4 @atom:cl @atom:c2 @atom:h4 - @angle:cl-c2-ha @atom:cl @atom:c2 @atom:ha - @angle:cx-c2-ha @atom:cx @atom:c2 @atom:ha - @angle:f-c2-f @atom:f @atom:c2 @atom:f - @angle:f-c2-ha @atom:f @atom:c2 @atom:ha - @angle:h4-c2-n2 @atom:h4 @atom:c2 @atom:n2 - @angle:h4-c2-n @atom:h4 @atom:c2 @atom:n - @angle:h4-c2-na @atom:h4 @atom:c2 @atom:na - @angle:h4-c2-ne @atom:h4 @atom:c2 @atom:ne - @angle:h4-c2-nh @atom:h4 @atom:c2 @atom:nh - @angle:h4-c2-no @atom:h4 @atom:c2 @atom:no - @angle:h4-c2-os @atom:h4 @atom:c2 @atom:os - @angle:h4-c2-ss @atom:h4 @atom:c2 @atom:ss - @angle:h5-c2-n2 @atom:h5 @atom:c2 @atom:n2 - @angle:h5-c2-na @atom:h5 @atom:c2 @atom:na - @angle:h5-c2-ne @atom:h5 @atom:c2 @atom:ne - @angle:h5-c2-nh @atom:h5 @atom:c2 @atom:nh - @angle:ha-c2-ha @atom:ha @atom:c2 @atom:ha - @angle:ha-c2-n1 @atom:ha @atom:c2 @atom:n1 - @angle:ha-c2-n2 @atom:ha @atom:c2 @atom:n2 - @angle:ha-c2-n3 @atom:ha @atom:c2 @atom:n3 - @angle:ha-c2-n @atom:ha @atom:c2 @atom:n - @angle:ha-c2-na @atom:ha @atom:c2 @atom:na - @angle:ha-c2-ne @atom:ha @atom:c2 @atom:ne - @angle:ha-c2-nf @atom:ha @atom:c2 @atom:nf - @angle:ha-c2-nh @atom:ha @atom:c2 @atom:nh - @angle:ha-c2-no @atom:ha @atom:c2 @atom:no - @angle:ha-c2-o @atom:ha @atom:c2 @atom:o - @angle:ha-c2-oh @atom:ha @atom:c2 @atom:oh - @angle:ha-c2-os @atom:ha @atom:c2 @atom:os - @angle:ha-c2-p2 @atom:ha @atom:c2 @atom:p2 - @angle:ha-c2-p3 @atom:ha @atom:c2 @atom:p3 - @angle:ha-c2-p4 @atom:ha @atom:c2 @atom:p4 - @angle:ha-c2-p5 @atom:ha @atom:c2 @atom:p5 - @angle:ha-c2-pe @atom:ha @atom:c2 @atom:pe - @angle:ha-c2-pf @atom:ha @atom:c2 @atom:pf - @angle:ha-c2-s2 @atom:ha @atom:c2 @atom:s2 - @angle:ha-c2-s4 @atom:ha @atom:c2 @atom:s4 - @angle:ha-c2-s @atom:ha @atom:c2 @atom:s - @angle:ha-c2-s6 @atom:ha @atom:c2 @atom:s6 - @angle:ha-c2-sh @atom:ha @atom:c2 @atom:sh - @angle:ha-c2-ss @atom:ha @atom:c2 @atom:ss - @angle:hc-c2-hc @atom:hc @atom:c2 @atom:hc - @angle:hc-c2-n2 @atom:hc @atom:c2 @atom:n2 - @angle:hc-c2-n @atom:hc @atom:c2 @atom:n - @angle:hc-c2-na @atom:hc @atom:c2 @atom:na - @angle:hc-c2-nh @atom:hc @atom:c2 @atom:nh - @angle:hc-c2-no @atom:hc @atom:c2 @atom:no - @angle:hc-c2-oh @atom:hc @atom:c2 @atom:oh - @angle:hc-c2-os @atom:hc @atom:c2 @atom:os - @angle:hc-c2-p3 @atom:hc @atom:c2 @atom:p3 - @angle:hc-c2-p5 @atom:hc @atom:c2 @atom:p5 - @angle:hc-c2-s4 @atom:hc @atom:c2 @atom:s4 - @angle:hc-c2-s6 @atom:hc @atom:c2 @atom:s6 - @angle:hc-c2-sh @atom:hc @atom:c2 @atom:sh - @angle:hc-c2-ss @atom:hc @atom:c2 @atom:ss - @angle:hx-c2-n4 @atom:hx @atom:c2 @atom:n4 - @angle:i-c2-i @atom:i @atom:c2 @atom:i - @angle:n1-c2-n1 @atom:n1 @atom:c2 @atom:n1 - @angle:n2-c2-n2 @atom:n2 @atom:c2 @atom:n2 - @angle:n2-c2-n4 @atom:n2 @atom:c2 @atom:n4 - @angle:n2-c2-na @atom:n2 @atom:c2 @atom:na - @angle:n2-c2-nh @atom:n2 @atom:c2 @atom:nh - @angle:n2-c2-oh @atom:n2 @atom:c2 @atom:oh - @angle:n2-c2-os @atom:n2 @atom:c2 @atom:os - @angle:n2-c2-ss @atom:n2 @atom:c2 @atom:ss - 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@angle:ca-sy-o @atom:ca @atom:sy @atom:o - @angle:ca-sy-oh @atom:ca @atom:sy @atom:oh - @angle:ca-sy-os @atom:ca @atom:sy @atom:os - @angle:c-sy-c3 @atom:c @atom:sy @atom:c3 - @angle:c-sy-c @atom:c @atom:sy @atom:c - @angle:cc-sy-n3 @atom:cc @atom:sy @atom:n3 - @angle:cc-sy-o @atom:cc @atom:sy @atom:o - @angle:cd-sy-n3 @atom:cd @atom:sy @atom:n3 - @angle:cd-sy-nh @atom:cd @atom:sy @atom:nh - @angle:cd-sy-o @atom:cd @atom:sy @atom:o - @angle:ce-sy-ce @atom:ce @atom:sy @atom:ce - @angle:ce-sy-o @atom:ce @atom:sy @atom:o - @angle:cf-sy-cf @atom:cf @atom:sy @atom:cf - @angle:cf-sy-o @atom:cf @atom:sy @atom:o - @angle:c-sy-o @atom:c @atom:sy @atom:o - @angle:f-sy-o @atom:f @atom:sy @atom:o - @angle:n2-sy-o @atom:n2 @atom:sy @atom:o - @angle:n3-sy-ne @atom:n3 @atom:sy @atom:ne - @angle:n3-sy-o @atom:n3 @atom:sy @atom:o - @angle:na-sy-na @atom:na @atom:sy @atom:na - @angle:nc-sy-nc @atom:nc @atom:sy @atom:nc - @angle:nd-sy-nd @atom:nd @atom:sy @atom:nd - @angle:ne-sy-ne @atom:ne @atom:sy @atom:ne - @angle:ne-sy-o @atom:ne @atom:sy @atom:o - @angle:nf-sy-nf @atom:nf @atom:sy @atom:nf - @angle:nf-sy-o @atom:nf @atom:sy @atom:o - @angle:nh-sy-o @atom:nh @atom:sy @atom:o - @angle:n-sy-o @atom:n @atom:sy @atom:o - @angle:o-sy-o @atom:o @atom:sy @atom:o - @angle:o-sy-oh @atom:o @atom:sy @atom:oh - @angle:o-sy-os @atom:o @atom:sy @atom:os - @angle:o-sy-pe @atom:o @atom:sy @atom:pe - @angle:o-sy-pf @atom:o @atom:sy @atom:pf - @angle:o-sy-px @atom:o @atom:sy @atom:px - @angle:o-sy-py @atom:o @atom:sy @atom:py - @angle:o-sy-sx @atom:o @atom:sy @atom:sx - @angle:o-sy-sy @atom:o @atom:sy @atom:sy - @angle:py-sy-py @atom:py @atom:sy @atom:py - @angle:sx-sy-sx @atom:sx @atom:sy @atom:sx - @angle:sy-sy-sy @atom:sy @atom:sy @atom:sy - } # (end of Angles By Type) - - write_once("In Settings") { - dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X - dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 - dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013 - dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value - dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh) - dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X - dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X - dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 # - dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X - dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated - dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond - dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 # - dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 # - dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 # - dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 # - dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 # - dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 # - dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 # - dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 # - dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 # - dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds - dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 - dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 - dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013 - dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 # - dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99 - dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94 - dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol. - dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 # - dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 # - dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99 - dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond - dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond - dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated - dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! - dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! - dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0 # - dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 # - dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! - dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! - dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X - dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X - dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0 # - dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0 # - dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0 # - dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0 # - dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0 # - dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0 # - dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0 # - dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X - dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 - dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 # - dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 # - dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 # - dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X - dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X - dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99 - dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X - dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X - dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 # - dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X - dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0 # - dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0 # estimated, same as X-ca-p5-X - dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 # - dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 # - dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X - dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 # - dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X - dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94 - dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 # - dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 # - dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 # - dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 # - dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 # - dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 # - dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-n-pf-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n-pd-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 # - dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 # - dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0 # - dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0 # - dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 # - dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 # - dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 # - dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0 # - dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 # - dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond - dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol - dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol - dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X - dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 # - dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 # - dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 # - dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 # - dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond - dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 # - dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 # - dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 # - dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 # - dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 # - dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 # - dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 # - dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 # - dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 # - dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 # - dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 # - dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 # - dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 # - dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 # - dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 # - dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0 # - dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0 # - dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0 # - dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0 # - dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0 # - dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 # - dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 # - dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 # - dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0 # - dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0 # - dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0 # - dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 # - dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 # - dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 # - dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 # - dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 # - dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 # - dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 # - dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 # - dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 # - dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0 # - dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0 # - dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 # - dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 # - dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 # - dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 # - dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 # - dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 # - dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 # - dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 # - dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 # - dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 # - dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 # - dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 # - dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0 # - dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0 # - dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 # - dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 # - dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 # - dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 # - dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 # - dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 # - dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 # - dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0 # - dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0 # - dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 # - dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 # - dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 # - dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 # - dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0 # - dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0 # - dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 # - dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 # - dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 # - dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 # - dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0 # - dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0 # - dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 # - dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 # - dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 # - dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 # - dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 # - dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 # - dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 # - dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 # - dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 # - dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 # - dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 # - dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 # - dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 # - dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 # - dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 # - dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0 # - dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond - dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. - dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 # - dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 # - dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 # - dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0 # - dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0 # - dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 # - dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 # - dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0 # - dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 # - dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 # - dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 # - dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0 # - dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0 # - dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 # - dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 # - dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 # - dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 # - dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 # - dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0 # - dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 # - dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0 # - dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 # - dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 # - dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 # - dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0 # - dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0 # - dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0 # - dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0 # - dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0 # - dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 # - dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 # - dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 # - dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 # - dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0 # - dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 # - dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 # - dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0 # - dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0 # - dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 # - dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0 # - dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! - dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0 # - dihedral_coeff @dihedral:c3-c-sh-hs fourier 2 2.25 2 180.0 1.3 1 180.0 # - dihedral_coeff @dihedral:c2-c2-ss-c3 fourier 2 1.1 2 180.0 0.7 3 180.0 # - dihedral_coeff @dihedral:c2-c2-n-c fourier 2 0.65 2 180.0 1.2 1 180.0 # - dihedral_coeff @dihedral:c-n-p2-c2 fourier 2 1.0 2 180.0 1.9 1 180.0 # - dihedral_coeff @dihedral:n-c3-c-n fourier 2 1.7 1 180.0 2.0 2 180.0 # - dihedral_coeff @dihedral:c-n-c3-c fourier 2 0.85 2 180.0 0.8 1 0.0 # - dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.5 4 180.0 0.15 3 180.0 0.53 1 0.0 # phi,psi,parm94 - dihedral_coeff @dihedral:c3-c3-c-n fourier 2 0.1 4 0.0 0.07 2 0.0 # phi,psi,parm94 - dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # - dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.5 2 0.0 0.6 3 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:c3-n3-nh-ca fourier 2 1.9 2 0.0 1.9 3 0.0 # - dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 # - dihedral_coeff @dihedral:ca-nh-oh-ho fourier 2 1.2 1 0.0 1.5 2 0.0 # - dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 - dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.15 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.16 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.38 3 180.0 1.15 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 2 0.16 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 6.65 2 180.0 1.9 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-n3-c3 fourier 2 0.3 3 0.0 0.48 2 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-c3-os-c3 fourier 2 0.383 3 0.0 0.1 2 180.0 # - dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-os-c3-os fourier 3 0.1 3 0.0 0.85 2 180.0 1.35 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # parm98.dat, TC,PC,PAK - dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:os-c3-c3-os fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:os-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK - dihedral_coeff @dihedral:f-c3-c3-f fourier 2 0.0 3 0.0 1.2 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.0 3 0.0 0.45 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.0 3 0.0 0.0 1 180.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 - dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 - } # (end of dihedral_coeffs) - - write_once("Data Dihedrals By Type") { - @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:* - @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:* - @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:* - @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:* - @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:* - @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:* - @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:* - @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:* - @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:* - @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:* - @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:* - @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:* - @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:* - @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:* - @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:* - @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:* - @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:* - @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:* - @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:* - @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:* - @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* - @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:* - @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:* - @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:* - @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:* - @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:* - @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:* - @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:* - @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:* - @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:* - @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:* - @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:* - @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:* - @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:* - @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:* - @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:* - @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:* - @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:* - @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:* - 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@dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:* - @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:* - @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:* - @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:* - @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:* - @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:* - @dihedral:X-os-p3-X @atom:* @atom:os @atom:p3 @atom:* - @dihedral:X-os-p4-X @atom:* @atom:os @atom:p4 @atom:* - @dihedral:X-os-px-X @atom:* @atom:os @atom:px @atom:* - @dihedral:X-os-p5-X @atom:* @atom:os @atom:p5 @atom:* - @dihedral:X-os-py-X @atom:* @atom:os @atom:py @atom:* - @dihedral:X-p2-p2-X @atom:* @atom:p2 @atom:p2 @atom:* - @dihedral:X-p2-pe-X @atom:* @atom:p2 @atom:pe @atom:* - @dihedral:X-p2-pf-X @atom:* @atom:p2 @atom:pf @atom:* - @dihedral:X-p2-pc-X @atom:* @atom:p2 @atom:pc @atom:* - @dihedral:X-p2-pd-X @atom:* @atom:p2 @atom:pd @atom:* - @dihedral:X-pe-pe-X @atom:* @atom:pe @atom:pe @atom:* - @dihedral:X-pf-pf-X @atom:* @atom:pf @atom:pf @atom:* - @dihedral:X-pc-pc-X @atom:* @atom:pc @atom:pc @atom:* - @dihedral:X-pd-pd-X @atom:* @atom:pd @atom:pd @atom:* - @dihedral:X-pc-pd-X @atom:* @atom:pc @atom:pd @atom:* - @dihedral:X-p2-p3-X @atom:* @atom:p2 @atom:p3 @atom:* - @dihedral:X-pe-p3-X @atom:* @atom:pe @atom:p3 @atom:* - @dihedral:X-pf-p3-X @atom:* @atom:pf @atom:p3 @atom:* - @dihedral:X-p2-p4-X @atom:* @atom:p2 @atom:p4 @atom:* - @dihedral:X-pe-px-X @atom:* @atom:pe @atom:px @atom:* - @dihedral:X-pf-px-X @atom:* @atom:pf @atom:px @atom:* - @dihedral:X-p2-p5-X @atom:* @atom:p2 @atom:p5 @atom:* - @dihedral:X-pe-py-X @atom:* @atom:pe @atom:py @atom:* - @dihedral:X-pf-py-X @atom:* @atom:pf @atom:py @atom:* - @dihedral:X-p2-sh-X @atom:* @atom:p2 @atom:sh @atom:* - @dihedral:X-pe-sh-X @atom:* @atom:pe @atom:sh @atom:* - @dihedral:X-pf-sh-X @atom:* @atom:pf @atom:sh @atom:* - @dihedral:X-p2-ss-X @atom:* @atom:p2 @atom:ss @atom:* - @dihedral:X-pe-ss-X @atom:* @atom:pe @atom:ss @atom:* - @dihedral:X-pf-ss-X @atom:* @atom:pf @atom:ss @atom:* - @dihedral:X-p2-s4-X @atom:* @atom:p2 @atom:s4 @atom:* - @dihedral:X-pe-sx-X @atom:* @atom:pe @atom:sx @atom:* - @dihedral:X-pf-sx-X @atom:* @atom:pf @atom:sx @atom:* - @dihedral:X-p2-s6-X @atom:* @atom:p2 @atom:s6 @atom:* - @dihedral:X-pe-sy-X @atom:* @atom:pe @atom:sy @atom:* - @dihedral:X-pf-sy-X @atom:* @atom:pf @atom:sy @atom:* - @dihedral:X-p3-p3-X @atom:* @atom:p3 @atom:p3 @atom:* - @dihedral:X-p3-p4-X @atom:* @atom:p3 @atom:p4 @atom:* - @dihedral:X-p3-px-X @atom:* @atom:p3 @atom:px @atom:* - @dihedral:X-p3-p5-X @atom:* @atom:p3 @atom:p5 @atom:* - @dihedral:X-p3-py-X @atom:* @atom:p3 @atom:py @atom:* - @dihedral:X-p3-sh-X @atom:* @atom:p3 @atom:sh @atom:* - @dihedral:X-p3-ss-X @atom:* @atom:p3 @atom:ss @atom:* - @dihedral:X-p3-s4-X @atom:* @atom:p3 @atom:s4 @atom:* - @dihedral:X-p3-sx-X @atom:* @atom:p3 @atom:sx @atom:* - @dihedral:X-p3-s6-X @atom:* @atom:p3 @atom:s6 @atom:* - @dihedral:X-p3-sy-X @atom:* @atom:p3 @atom:sy @atom:* - @dihedral:X-p4-p4-X @atom:* @atom:p4 @atom:p4 @atom:* - @dihedral:X-px-px-X @atom:* @atom:px @atom:px @atom:* - @dihedral:X-p4-p5-X @atom:* @atom:p4 @atom:p5 @atom:* - @dihedral:X-px-py-X @atom:* @atom:px @atom:py @atom:* - @dihedral:X-p4-s4-X @atom:* @atom:p4 @atom:s4 @atom:* - @dihedral:X-px-sx-X @atom:* @atom:px @atom:sx @atom:* - @dihedral:X-p4-s6-X @atom:* @atom:p4 @atom:s6 @atom:* - @dihedral:X-px-sy-X @atom:* @atom:px @atom:sy @atom:* - @dihedral:X-p4-sh-X @atom:* @atom:p4 @atom:sh @atom:* - @dihedral:X-px-sh-X @atom:* @atom:px @atom:sh @atom:* - @dihedral:X-p4-ss-X @atom:* @atom:p4 @atom:ss @atom:* - @dihedral:X-px-ss-X @atom:* @atom:px @atom:ss @atom:* - @dihedral:X-p5-p5-X @atom:* @atom:p5 @atom:p5 @atom:* - @dihedral:X-py-py-X @atom:* @atom:py @atom:py @atom:* - @dihedral:X-p5-sh-X @atom:* @atom:p5 @atom:sh @atom:* - @dihedral:X-py-sh-X @atom:* @atom:py @atom:sh @atom:* - @dihedral:X-p5-ss-X @atom:* @atom:p5 @atom:ss @atom:* - @dihedral:X-py-ss-X @atom:* @atom:py @atom:ss @atom:* - @dihedral:X-p5-s4-X @atom:* @atom:p5 @atom:s4 @atom:* - @dihedral:X-py-sx-X @atom:* @atom:py @atom:sx @atom:* - @dihedral:X-p5-s6-X @atom:* @atom:p5 @atom:s6 @atom:* - @dihedral:X-py-sy-X @atom:* @atom:py @atom:sy @atom:* - @dihedral:X-sh-sh-X @atom:* @atom:sh @atom:sh @atom:* - @dihedral:X-sh-ss-X @atom:* @atom:sh @atom:ss @atom:* - @dihedral:X-sh-s4-X @atom:* @atom:sh @atom:s4 @atom:* - @dihedral:X-sh-sx-X @atom:* @atom:sh @atom:sx @atom:* - @dihedral:X-sh-s6-X @atom:* @atom:sh @atom:s6 @atom:* - @dihedral:X-sh-sy-X @atom:* @atom:sh @atom:sy @atom:* - @dihedral:X-ss-ss-X @atom:* @atom:ss @atom:ss @atom:* - @dihedral:X-ss-s4-X @atom:* @atom:ss @atom:s4 @atom:* - @dihedral:X-ss-sx-X @atom:* @atom:ss @atom:sx @atom:* - @dihedral:X-ss-s6-X @atom:* @atom:ss @atom:s6 @atom:* - @dihedral:X-ss-sy-X @atom:* @atom:ss @atom:sy @atom:* - @dihedral:X-s4-s4-X @atom:* @atom:s4 @atom:s4 @atom:* - @dihedral:X-sx-sx-X @atom:* @atom:sx @atom:sx @atom:* - @dihedral:X-s4-s6-X @atom:* @atom:s4 @atom:s6 @atom:* - @dihedral:X-sx-sy-X @atom:* @atom:sx @atom:sy @atom:* - @dihedral:X-s6-s6-X @atom:* @atom:s6 @atom:s6 @atom:* - @dihedral:X-sy-sy-X @atom:* @atom:sy @atom:sy @atom:* - @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs - @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs - @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3 - @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3 - @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c - @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c - @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2 - @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2 - @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n - @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n - @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c - @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c - @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n - @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n - @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o - @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o - @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o - @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o - @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o - @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o - @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o - @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o - @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o - @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o - @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o - @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o - @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o - @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o - @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 - @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 - @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca - @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca - @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o - @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o - @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho - @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho - @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 - @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 - @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 - @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 - @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o - @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o - @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc - @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3 - @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 - @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 - @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 - @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 - @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o - @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o - @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o - @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o - @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 - @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 - @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 - @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 - @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c - @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os - @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na - @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na - @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 - @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 - @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 - @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os - @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh - @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh - @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh - @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh - @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f - @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f - @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl - @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl - @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br - @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br - @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os - @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os - @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh - @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh - @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f - @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f - @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl - @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl - @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br - @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os - @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os - @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh - @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh - @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f - @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl - @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl - @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br - @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br - } # (end of Dihedrals By Type) - - write_once("In Settings") { - improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes - improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 - improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 # - improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 # - improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 # - improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 # - improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 # - improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 # - improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) - improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 # - improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 - improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 # - improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 - improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 - } # (end of improper_coeffs) - - write_once("Data Impropers By Type") { - @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o - @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o - @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha - @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn - @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn - @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn - @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3 - @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2 - @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3 - @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3 - @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn - @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o - @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3 - @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3 - @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc - @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc - @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o - @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh - @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2 - @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na - @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2 - @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na - @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2 - @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3 - @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f - @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl - @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br - @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i - @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh - @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3 - @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3 - @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o - @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2 - @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh - @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os - @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2 - @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2 - @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2 - } # (end of Impropers By Type) - - - write_once("In Init") { - # Default styles and settings for AMBER based force-fields: - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - improper_style hybrid cvff - pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 - - # NOTE: Long-range coulombic forces were disabled intentionally. (See below) - # If you want to use long-range electrostatics, uncomment these lines: - # - #pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - #kspace_style pppm 0.0001 - # - # Instead I use hybrid lj/charmm/coul/charmm by default, because - # LAMMPS complains if you attempt to use lj/charmm/coul/long on a - # system if it does not contain any charged particles. - # Currently, moltemplate does not assign atomic charge, - # so this problem occurs frequently. - - pair_modify mix arithmetic - special_bonds amber - } - -} - - diff --git a/tools/moltemplate/common/graphene.lt b/tools/moltemplate/common/graphene.lt deleted file mode 100644 index 4a17862fc3..0000000000 --- a/tools/moltemplate/common/graphene.lt +++ /dev/null @@ -1,106 +0,0 @@ -# This file contains a unit cell for building graphene and nanotubes -# -# -# The 2AtomCellAlignX "molecule" defined below is a minimal unit cell for any -# hexagonal tesselation in 2-dimensions. (See "graphene_unit_cell.jpg") -# Surfaces constructed with this unit cell can be flat or curved into tubes. -# The distance between nearest-neighbor carbon atoms (ie the length of a -# carbon-carbon bond) is equal to "d" which I set to 1.420 Angstroms. -# -# d = length of each hexagon's side = 1.42 Angstroms -# L = length of each hexagon = 2*d = 2.84 Angstroms -# W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms -# -# Consequently, the Lattice-cell vectors for singe-layer graphene are: -# (2.4595121467478, 0, 0) (aligned with X axis) -# (1.2297560733739, 2.13, 0) (2.13 = 1.5*d) -# So, to build a sheet of graphite, you could use: -# sheet = new Graphene/2AtomCellAlignX [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) - - - - -Graphene { - - 2AtomCellAlignX - { - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C1 $mol:... @atom:../C 0.0 -0.61487803668695 -0.355 0.0 - $atom:C2 $mol:... @atom:../C 0.0 0.61487803668695 0.355 0.0 - } - } - - # Now define properties of the Carbon graphene atom - - write_once("In Init") { - pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 - } - - write_once("Data Masses") { - @atom:C 12.0 - } - - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/charmm/coul/charmm 0.068443 3.407 - - # These Lennard-Jones parameters come from - # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, - # Chem Phys Lett, 348:187 (2001) - - # Define a group consisting of only carbon atoms in graphene molecules - group Cgraphene type @atom:C - } - - # Notice that the two atoms in the unit-cell above lie in the XY plane. - # (Their z-coordinate is zero). It's also useful to have a version of - # this object which lies in the XZ plan. So we define this below: - - 2AtomCellAlignXZ = 2AtomCellAlignX.rot(90,1,0,0) - -} # Graphene - - - - - - - - - - -# ------------ Graphite ----------- -# -# Note: For graphite: sheets stacked in the Z direction are separated by a -# distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction -# by a distance of d (1.42 Angstroms). To add additional graphene layers -# you could use: -# sheet2 = new Graphene/2AtomCellAlignX [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet2[*][*].move(0, 1.42, 3.35) -# sheet3 = new Graphene/2AtomCellAlignX [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet3[*][*].move(0, -1.42, 6.70) -# etc... -# However, to build a thick sheet of graphite, it would -# be more efficient to use a 4-atom unit cell: -# -#Graphene { -# GraphiteCell { -# # atomID molID atomType charge x y z -# write("Data Atoms") { -# $atom:C1 $mol:... @atom:../C 0.0 -0.61487803668695 -0.355 0.0 -# $atom:C2 $mol:... @atom:../C 0.0 0.61487803668695 0.355 0.0 -# $atom:C3 $mol:... @atom:../C 0.0 -0.61487803668695 1.065 3.35 -# $atom:C4 $mol:... @atom:../C 0.0 0.61487803668695 1.775 3.35 -# } -# } # GraphiteCell -#} -# -# Then you could create a thick sheet of graphite this way: -# -# graphite = new Graphene/GraphiteCell [10].move(2.4595121467478,0,0) -# 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zQ%`P<)HmhO>OHgp<5cnE3F87zI{eR=Be{4?t=;ad<(it+%oatd5E~nR3lXxPX-z#m zKI@x_u@($irsp}|e-*EE6V3QY@j2&pj4qrf1*S$>w&GN|$hCqq&`JfOk(v96ke2wU zrGKabNv02lH}$<6dYJO;TfdG*NRZg8g=x))&BFuwRxIg_<~z#Q3SP&g>Kx=K;ZO_g z8gv4^uZK}N;=d>dCoh8&%aGjp%Cmn?f!7{G8z&x|_v!9ZWa3@59@|#h<={e-q^?Yr zM^}c$?HXF%`a4~$%rF=6=C6VeuWhT6z!^{Q_MNtC84K05mjz|pkA;7U4&S@#M-T5O z@Vpe5*0^@OxHw-pj6lql(g`$kdH#-PE9VtfJd1p94-%opf3*YZ6HPS7E+O7ZkGFETu*}#nRmvOdRw&4SpUcIT6xXE zmO~ToAGhjOn`so8?IL%t+*2;mWi_9uZp_9(THhoY?_$5s+ODFKWMtQM#Z-tQJSV33+4gB~Btc4S>RR3*XA+9q_A$8AzS`i19u zc~zQPo-UF76u|pAT;M9JQ7!f;`G6LExBLepKf%_~>+ZiZujxn5P=G}EMoH=;u~4E{ zD1P8G=Q_WZbK(opkRT;+ycd7l4+B&|X<=b$Y+_utcqctv)k$$Kp@5;Th7Vo<0DJ&< m;RS5!EDyflQmx{zchBQWBBAVbTDPE3Kue3}|EkiQj{h5hD{D0X diff --git a/tools/moltemplate/common/spce.lt b/tools/moltemplate/common/spce.lt deleted file mode 100644 index 019911c19b..0000000000 --- a/tools/moltemplate/common/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/common/spce_ice_rect8.lt b/tools/moltemplate/common/spce_ice_rect8.lt deleted file mode 100644 index ccfd2f18c6..0000000000 --- a/tools/moltemplate/common/spce_ice_rect8.lt +++ /dev/null @@ -1,57 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 8 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect8 { - - # Create a 3-dimensional array of 8 water molecules - - wat = new SPCE[2][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 - } -} # IceRect8 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/common/tip3p_1983.lt b/tools/moltemplate/common/tip3p_1983.lt deleted file mode 100644 index 45dc4ee9da..0000000000 --- a/tools/moltemplate/common/tip3p_1983.lt +++ /dev/null @@ -1,123 +0,0 @@ -############################################################# -# WARNING: THIS FILE HAS NOT BEEN TESTED! -# (If you use this file in a simulation, please email me to let me know -# if it worked. -Andrew 2012-10, (jewett dot aij at gmail dot com)) -######################################################### -# There are two different versions of TIP3P: -# -# tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). -# tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model -# # which uses long-range coulombics -######################################################### - -# file "tip3p_1983.lt" -# -# H1 H2 -# \ / -# O -# -# I think this is the TIP3P water model used by CHARMM (and AMBER?). See: -# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) - - -TIP3P_1983 { - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_1983" water) -- - units real - atom_style full - - # I'm not sure exactly which cutoffs distances are traditionally used in - # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). - # (See the Price JCP 2004 paper for a review.) - # My first guess was this: - # pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 - # However, in the LAMMPS "peptide" example, they use these parameters: - - pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 - - # ...alternately, if this does not work, try this: - # pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.0 10.5 - - bond_style hybrid harmonic - angle_style hybrid harmonic - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.834 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.417 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:H 0.417 -0.756950327 0.00000 0.5858822766 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 450.0 0.9572 - angle_coeff @angle:HOH harmonic 55.0 104.52 - - ######################################################################### - #### There are two choices for for the O-O interactions - ######################################################################### - #### O-O nonbonded interactions - # For the 1983 Jorgensen version of TIP3P use: - - pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 - - # For the 2004 Price & Brooks version of TIP3P use: - # pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 - ######################################################################### - #### There are three choices for for the O-H and H-H interactions - ######################################################################### - #### 1) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic - - ######################################################################### - #### 2) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, - #### If you want to use this, uncomment the following two lines: - # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 - # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric - ######################################################################### - #### 3) The original Jorgensen 1983 parameterization has no OH or HH - # lennard-jones interactions. (?? I think ??) - # For this behavior, uncomment these lines: - # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 - # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 - ######################################################################### - - # Define a group for the tip3p water molecules: - group tip3p type @atom:O @atom:H - - # Optional: Constrain the angles and distances. - # (Most implementations use this, but it is optional.) - fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeTIP3P during minimization.) - } - -} # "TIP3P_1983" water molecule type - - - - -# (note to self:) -# In the LAMMPS "peptide" example, these (nearly identical) parameters were used -# and they left the O-H parameters to be determined by the default mixing rules -#pair_style lj/charmm/coul/long 8.0 10.0 10.0 -#pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 -#pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 -#angle_style charmm -#angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 diff --git a/tools/moltemplate/common/tip3p_2004.lt b/tools/moltemplate/common/tip3p_2004.lt deleted file mode 100644 index 06964c7b63..0000000000 --- a/tools/moltemplate/common/tip3p_2004.lt +++ /dev/null @@ -1,97 +0,0 @@ -######################################################### -# Warning: This file has not been carefully tested. -######################################################### -# There are two different versions of TIP3P: -# -# tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). -# tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model -# # which uses long-range coulombics -######################################################### - -# file "tip3p_2004.lt" -# -# H1 H2 -# \ / -# O -# -# I think this is the TIP3P water described in the paper by -# Daniel J. Price and Charles L. Brooks III -# J. Chem. Phys., 121(20): 10096 (2004) -# Specifically I think it refers to the "Model B" version of long-range TIP3P -# described in the 3rd-to-last column of "Table I", on p.10099. - -TIP3P_2004 { - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_2004" water) -- - units real - atom_style full - - pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:ow -0.830 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:hw 0.415 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:hw 0.415 -0.756950327 0.00000 0.5858822766 - } - - write_once("Data Masses") { - @atom:ow 15.9994 - @atom:hw 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 450.0 0.9572 - angle_coeff @angle:HOH harmonic 55.0 104.52 - - ######################################################################### - #### There are two choices for for the O-O interactions - ######################################################################### - #### O-O nonbonded interactions - # For the 1983 Jorgensen version of TIP3P use: - # pair_coeff @atom:ow @atom:ow lj/charmm/coul/charmm 0.1521 3.1507 - # For the 2004 Price & Brooks version of TIP3P use: - pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.102 3.188 - ######################################################################### - #### There are three choices for for the O-H and H-H interactions - ######################################################################### - #### 1) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0460 0.4000 - pair_coeff @atom:ow @atom:hw lj/charmm/coul/long 0.0836 1.7753 #arithmetic - ######################################################################### - #### 2) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, - #### If you want to use this, uncomment the following two lines: - # pair_coeff @atom:hw @atom:hw lj/charmm/coul/charmm 0.0460 0.4000 - # pair_coeff @atom:ow @atom:hw lj/charmm/coul/charmm 0.0836 1.1226 #geometric - ######################################################################### - #### 3) The original Jorgensen 1983 parameterization has no OH or HH - # lennard-jones interactions. For this behavior, uncomment these lines: - # pair_coeff @atom:hw @atom:hw lj/charmm/coul/charmm 0.00 0.4000 - # pair_coeff @atom:ow @atom:hw lj/charmm/coul/charmm 0.00 1.7753 - ######################################################################### - - # Define a group for the tip3p water molecules: - group tip3p type @atom:ow @atom:hw - - # Optional: Constrain the angles and distances. - # (Most implementations use this, but it is optional.) - fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeTIP3P during minimization.) - } - -} # "TIP3P_2004" water molecule type - diff --git a/tools/moltemplate/common/trappe1998.lt b/tools/moltemplate/common/trappe1998.lt deleted file mode 100644 index 9bcc80cb1c..0000000000 --- a/tools/moltemplate/common/trappe1998.lt +++ /dev/null @@ -1,50 +0,0 @@ -# This file stores complete LAMMPS data for the TraPPE model of saturated -# hydrocarbon chains. In this "united-atom" model, each methyl group is -# represented by a single atom. Forces between "atoms" are taken from the -# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577) - -TraPPE { - - write_once("In Init") { - # -- Default styles for "TraPPE" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid opls - improper_style none - pair_style hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:CH2 14.1707 - @atom:CH3 15.2507 - @atom:CH4 16.3307 - } - - write_once("Data Angles By Type") { - @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated - } - - write_once("Data Dihedrals By Type") { - @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated - } - - write_once("In Settings") { - pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95 - pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75 - pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73 - bond_coeff @bond:saturated harmonic 120.0 1.54 - angle_coeff @angle:backbone harmonic 62.0022 114 - dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0 - } - - write_once("In Settings") { - group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4 - } - -} # class TraPPE - diff --git a/tools/moltemplate/common/watmw.lt b/tools/moltemplate/common/watmw.lt deleted file mode 100644 index c7aaecebbc..0000000000 --- a/tools/moltemplate/common/watmw.lt +++ /dev/null @@ -1,54 +0,0 @@ -# This file stores LAMMPS data for the "mW" water model. -# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016) -# -# In this model, each water molecule is represented by a single "mW" particle. -# These particles interact with their neighbors via 3-body Stillinger-Weber -# forces whose parameters are tuned to mimic directional hydrogen-bonding -# in liquid water (as well as hexagonal ice, type II ice, and -# low-density super-cooled liquid/amorphous water phases). - -WatMW { - write("Data Atoms") { - $atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:mW 18.02 - } - - write_once("system.in.sw") { - mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0 - } - - write_once("In Init") { - # -- Default styles for "WatMW" -- - units real - pair_style sw - } - - write_once("In Settings") { - # --Now indicate which atom type(s) are simulated using the "sw" pair style - # -- In this case only one of the atom types is used (the mW water "atom"). - - pair_coeff * * sw system.in.sw mW NULL NULL NULL - - # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so - # -- the atoms are identified by order in the list, not by name. (The "mW" - # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) - # -- This command says that the first atom type corresponds to the "mW" - # -- atom in system.in.sw, and to ignore the remaining three atom types - # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. - # -- We don't want to use the "sw" force field for interactions involving - # -- these atom types, so we put "NULL" there.) - # -- Note: For this to work, you should probably run moltemplate this way: - # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt - # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom) - } - - # -- optional -- - - write_once("In Settings") { - group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group) - } - -} # WatMW diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README.TXT b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README.TXT deleted file mode 100644 index 09abbc4b2a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README.TXT +++ /dev/null @@ -1,70 +0,0 @@ - This example shows how to put a protein (inclusion) in a - lipid bilayer mixture composed of two different lipids (DPPC and DLPC). - The DPPC lipid model is described here: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) - (The DLPC model is a truncated version of DPPC. Modifications discussed below.) - The protein model is described here: - G. Bellesia, AI Jewett, and J-E Shea, - Protein Science, Vol19 141-154 (2010) - ---- PREREQUISITES: --- - -1) This example requires the "dihedral_style fourier", which is currently -in the USER-MISC package. Build LAMMPS with this package enabled using - make yes-user-misc -before compiling LAMMPS. -(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.) - -2) This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then - a) download the "additional_lammps_code" from - http://moltemplate.org (upper-left corner menu) - b) unpack it - c) copy the .cpp and .h files to the src folding of your lammps installation. - d) (re)compile LAMMPS. - - ------ Details -------- - -This example contains a coarse-grained model of a 4-helix bundle protein -inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). - - -- Protein Model: -- - -The coarse-grained protein is described in: - G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -Here we use the "AUF2" model described in that paper. -(The hydrophobic beads face outwards.) - - -- Memebrane Model: -- - -The DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -The bending stiffness of each lipid has been increased to compensate -for the additional disorder resulting from mixing two different types -of lipids together. (Otherwise pores appear.) -Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models -have not been carefully parameterized to reproduce the correct behavior in -a lipid bilayer mixture. - - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_run.sh deleted file mode 100755 index 9598e3b08d..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_linux -i run.in.nvt # Run a simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -#or -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_setup.sh deleted file mode 100755 index abf2fce64b..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg deleted file mode 100644 index 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a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,254 +0,0 @@ -# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle (or a 4-strand beta-barrel). -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 - $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 - $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 - $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 - $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 - $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 - $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 - $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 - $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 - $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 - $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 - $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 - $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 - $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 - $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 - $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 - $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 - $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - - # ----- Now build a larger molecule using A16 and T3 ------- - - # Create a 4-Helix bundle. - # In this version, the hydrophobic beads are poing outward. - # I oriented them this way because I want to place this protein in a membrane. - # (There is another file in this directory containing alternate version - # of this same molecule with the hydrophobic beads pointing inward.) - - 4HelixInsideOut { - helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) - - turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) - turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) - turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOut - - - # -------- Minor coordinates adjustment: ----------- - - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=5.5 Angstroms. 5.5/6 = 0.916667) - - 4HelixInsideOut.scale(0.9166666666666666) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - - - # -------------- Force-Field Parameters ------------ - - # Units and force-field styles for this protein model - # (These can be overridden later.) - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - # --- Distance Units --- - # In this version of the model, sigma (the bond-length - # and particle diameter) is rounded to 5.5 Angstroms. - # - # --- Energy & Temperature Units --- - # In this protein model, "epsilon" represents the free energy - # bonus for bringing two hydrophobic amino acids together. - # Here I choose to set epsilon to 1.806551818181818 kCal/mole. - # This value was chosen so that a temperature of 300 Kelvin lies at - # 0.33 epsilon, which is the unfolding temperature of the marginally stable - # "ASF1" protein model from the Bellesia et al 2010 paper. - # This choice insures that both the "ASF1" model from that paper, - # as well as the much more stable "AUF2" protein we use here (which - # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, - # in the bulk at least. (However it's not clear that these energy - # parameters will work well for a protein in membrane. Perhaps I'll - # run some tests and fine tune these parameters for this scenario.) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1 - pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 5.5 1 0 - pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 0 - } - - # The exact value of the bond_coeff does not matter too much as long as - # it is "stiff enough". Here I use a softer bond spring than the one - # used in the paper so that I can increase the time step. - # I also use a relatively soft spring to constrain the bond angles. - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 5.5 - } - - - - # We use the same bond-angle forces whenever - # there are 3 consecutively-bonded atoms: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # angle_coeff angleType anglestylename k theta0 - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 100.0 105.0 - } - - - - - # Dihedral interactions are also determined by atom-type name in this case. - # I chose atoms whose type-names begin with "t" to be "turn" atoms. - # Atoms whose type-names begin with "s" could be either helices or sheets. - # (In this case, helices. In this example, we use the @dihedral:delta65_0 - # parameters. This corresponds to the "AUF2" model from the - # Bellesia et. al 2010 paper.) - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * - - # If "tN" (turn) atoms are present, use the @dihedral:turn parameters - - @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * - } - - - # From the Bellesia et al 2010 paper: - # for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta)) - # for turns: U_{dih}(\phi) = 0.2*cos(3\phi) - # - # General formula used for "dihedral_style fourier": - # U_{dih}(\phi) = \Sum_{i=1}^m K_i [ 1.0 + cos(n_i \phi - d_i) ] - # - # Syntax: - # dihedralType dihedralstyle m K_1 n_1 d_1 K2 n_2 d_2 ... - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # --- Mass Units --- - # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): - write_once("Data Masses") { - @atom:1beadProtSci2010/sH 100.0 - @atom:1beadProtSci2010/sL 100.0 - @atom:1beadProtSci2010/tN 100.0 - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index e6e6bced70..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt +++ /dev/null @@ -1,225 +0,0 @@ -### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## -### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## -# -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) - -import "1beadProtSci2010.lt" - -# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. - - -1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier - # This way we don't have to start from scratch. We can - # use all the atom types and angle settings defined earlier - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 - $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 - $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 - $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 - $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 - $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 - $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 - $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 - $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 - $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 - $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 - $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 - $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 - $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 - $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 - $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - # ----- Now build larger molecules using B16 and T3 ------- - - - 4SheetBarrel { - sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) - sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) - sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) - sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # Below I define several alternate conformations of the"4HelixBundleInsideOut" - # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. - - 4HelixBundle { - helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - - turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) - turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) - turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) - - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixBundle - - - - - # --- alternate conformations (same molecule) ---- - - # In the following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixBundleLoose { - - helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # In following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixInsideOutLoose { - helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) - turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) - turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOutLoose - - - - - # In the following version, the 4 helices are arranged next to each other, - # side-by-side, in a planar conformation (instead of a compact bundle). - - 4HelixPlanar { - helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) - helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) - helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) - helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) - turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) - turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixPlanar - - - # -------- Minor coordinates adjustment: ----------- - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=5.5 Angstroms. 5.5/6 = 0.916667) - - 4SheetBarrel.scale(0.9166666666666666) - 4HelixBundle.scale(0.9166666666666666) - 4HelixBundleLoose.scale(0.9166666666666666) - 4HelixInsideOutLoose.scale(0.9166666666666666) - 4HelixPlanar.scale(0.9166666666666666) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 3b39048f7e..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,198 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# A truncated version of this lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer mixture. -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - #angle_style hybrid cosine/delta # <- used in the original article - angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - - neighbor 2.0 multi # <- perhaps unnecessary - communicate multi # <- perhaps unnecessary - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - @atom:head 200.0 #<- Default head type. We may override it later. - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper - # to attempt to compensate for the fact that here we are using a lipid - # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal - # of disorder into the bilayer which would not be present in a DPPC bilayer. - # This causes pores to form. Increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction of head beads which all other beads is given by: - # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6), - - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - - } # write_once("In Settings") - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/system.lt deleted file mode 100644 index 51a67b6d9f..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/system.lt +++ /dev/null @@ -1,207 +0,0 @@ -# Description: - -# This example shows how to put a protein (inclusion) in a -# lipid bilayer mixture composed of two different lipids (DPPC and DLPC). -# The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# The protein model is described here: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) -# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to -# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 - -# Note: -# This example may require additional features to be added to LAMMPS. -# If LAMMPS complains about an "Invalid pair_style", then copy the code -# in the "additional_lammps_code" directory into your LAMMPS "src" directory -# and recompile LAMMPS. - - - -import "CGLipidBr2005.lt" - -using namespace CGLipidBr2005 - -# The "= new random" syntax chooses one of several molecules at random - -lipids = new random([DPPC, DLPC], [0.5,0.5], 1234) #"1234"=random_seed - [13].move(7.5, 0, 0) - [15].move(3.75, 6.49519, 0) # <-- hexagonal lattice - [2].rot(180, 1, 0, 0) # <-- 2 monolayers - -# Move all the lipds up to the center of the box - -lipids[*][*][*].move(0,0,75.0) - - - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. (Check by visualising in VMD.) - - -write_once("Data Boundary") { - 0 97.5 xlo xhi - 0 97.42785792 ylo yhi - 0 150.0 zlo zhi -} - - -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 15 rows (each row is aligned with the x-axis) -# 13 columns (aligned at a 60 degree angle from the x axis) -# The lattice spacing is 7.5 Angstroms. -# When wrapped onto a rectangular box, the dimensions of the system are: -# 13 * 7.5 Angstroms in the X direction -# 15 * 7.5*sqrt(3)/2 Angstroms in the Y direction - - - - - - - -# ------------------- protein inclusion --------------------- - -import "1beadProtSci2010.lt" - -using namespace 1beadProtSci2010 - -protein = new 4HelixInsideOut - -protein.move(45.0, 25.98076211, 75.0) - - -# Delete a hole in the membrane to create space for the protein. - -delete lipids[4][2][*] -delete lipids[6][2][*] -delete lipids[3-6][3][*] -delete lipids[3-5][4][*] -delete lipids[2-5][5][*] -delete lipids[2][6][*] -delete lipids[4][6][*] - -# Note: All atom types must include the full path (the name of -# the namespace which defined them as well as the atom type name). -# (This is because we are no longer inside that namespace.) - - -write_once("In Settings") { - - # ----------------------------------------------------------- - # -------- interactions between protein and lipids ---------- - # ----------------------------------------------------------- - - # Interactions between the protein and lipid atoms are usually - # determined by mixing rules. (However this is not possible some - # for atoms, such as the "int" atoms in the lipid model which - # interact using -1/r^2 attraction.) Mixing rules do not make - # sense for these atoms so we must explicitly define their - # interaction with all other atoms. - - # We want the hydrophobic interactions between hydrophobic residues in - # the protein and beads the interior of the lipid to be energetically - # similar to the attractive interactions between the lipid tails. - # - # Note: I made the width of the outward-facing protein beads slightly larger - # ("12.5") whenever they interact with the "tail" beads in each lipid - # (in order to make the protein wider there). - # This hopefully relieves some of the internal negative pressure in the center - # of the bilayer which can otherwise rip apart the protein or suck it into - # the bilaer. (This is a hack, and I'm not sure if it is necessary. - # For different protein or lipid models, you probably don't need this.) - # - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 12.5 0.4 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # To help keep the protein from tilting 90 degrees and burying itself - # within the lipid bilayer, we make the turn regions at either - # end of the protein (strongly) attracted to the head groups - # of the lipid. (In reality, they would probably be attracted - # to the water as well.) - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1 - - # All other interactions between proteins and lipids are steric. - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - - # ----------------------------------------------------------- - # -------- Modifications to the protein model: -------------- - # ----------------------------------------------------------- - # - # Turn off attraction between the hydrophobic "@atom:sH" beads: - # (These beads are located in the outside of a trans-membrane protein.) - - pair_coeff @atom:1beadProtSci2010/sH @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 5.5 1 0 - - # (Why: These beads are only attracted to - # each other in an aqueous environment) - - # ... and - # Turn ON attraction between the hydrophilic "@atom:sL" beads. - # (These beads are located in the interior of a trans-membrane protein.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1 - - # Why? - # In reality, polar groups in the interior of trans-membrane - # proteins do form hydrogen bonds with each other. This was - # absent from the original protein model because, in an aqueous - # environment, these groups preferentially interact with the water. - # - # Why is this necessary? - # Shouldn't attraction between lipid tails and the protein create - # an effective force which brings the hydrophilic beads together? - # (similar to the hydrophobic effect, but in reverse?). - # Answer: - # Unlike an aqueous environment (~zero pressure, or +1atm), there is - # a large negative pressure in the interior of some bilayer membrane - # models (such as this one). Without some kind of direct attraction - # between interior residues, the protein will get pulled apart. - # (Perhaps the attractive force I am using is too strong?) - -} - - - - -# Finally, we must combine the two force-field styles which were used for -# the coarse-grained lipid and protein. To do that, we write one last time -# to the "In Init" section. When reading the "Init" section LAMMPS will -# read these commands last and this will override any earlier settings. - -write_once("In Init") { - # -- These styles override earlier settings -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta harmonic - dihedral_style hybrid fourier - improper_style none - pair_style hybrid table linear 1130 lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" -} - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 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(Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. - - - -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.npt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.npt deleted file mode 100644 index 2dc4bbe035..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.npt +++ /dev/null @@ -1,65 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -#minimize 1.0e-5 1.0e-7 500 2000 - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - - -# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon -# (for the "epsilon" used by the coarse-grained lipid), and -# to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein) -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.nvt deleted file mode 100644 index c9195b4e62..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane+protein/run.in.nvt +++ /dev/null @@ -1,71 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) -# -# -------- LAMMPS REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -#restart 500000 - -run 10000000 - - -write_data system_after_nvt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README.TXT b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README.TXT deleted file mode 100644 index 1bf9d00b99..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README.TXT +++ /dev/null @@ -1,33 +0,0 @@ -Note: - This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then copy the code -in the "additional_lammps_code" directory into your LAMMPS "src" directory -and recompile LAMMPS. - ------ Description -------- - -This example contains an implementation of the DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -parameterized to reproduce the correct behavior in a lipid bilayer. - - -------------- - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_run.sh deleted file mode 100755 index 9598e3b08d..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_linux -i run.in.nvt # Run a simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -#or -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_setup.sh deleted file mode 100755 index abf2fce64b..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_setup.sh +++ /dev/null @@ -1,28 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/images/DLPC.jpg deleted file mode 100644 index 637f2f1c7a634d4585c1186247fc28c339acd25b..0000000000000000000000000000000000000000 GIT binary patch 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zf?T?*C(gtcMIN@RH1*!*P_W{jJB=$$Hlb@h^vSaW{GIy43b+oL@@CV6{wND^kt6;! zVF+YX#}nCHjFz*k(%f$G>1@>W0nRD4a|YdyJBBawAk5f8FF!N@ZtB%&`%wrX zsvZNgjofcSZzWgiL>Q7N6kaJpa)A94}4Mhx%?)^sbcbbwr2Gjiq&VP*W-Z zNeK!)ph`~8EQauu2t&g(+m+8B>z*WiV9Xx7Njw-8P@-ELPg?8tdC)c#ODxLPEJ@`FBrpkMe32(mW$98LBf(9U9-l(7BRm31~=6+0y|vtI2vrce|8{`NA3L zZtVpxP4;K0)(OMzcT6W?*Yp@W0 z*Q0^9qG%~DPZBb-+p)T&PIr&H6eIeq<;KQCn-$$KSq0+v=i=#;5r=x~4MRq|#ZJ_8 zMdKs4krv|D9Q$TgOP>iXh@bQ=i9)zW+%v%z5+nigbICK8t)lPOUzPZUIgk3j^@|;p zM_PbH+<6mG%P|@d+QXDrnGx8ILL_f1Uvq4I&Bxc)Qn@AwXZ$jAguad5vY Scd*HGm1L%c0xbAq=6?XmcDmaD diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt deleted file mode 100644 index c0478f1425..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt +++ /dev/null @@ -1,191 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# --- DLPC lipids --- -# A truncated version of the DPPC lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer/mixture. -# (You may need to stiffen the bond-angle forces to make it behave correctly, -# but I did not do this here.) -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. -# -# -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta - dihedral_style none - improper_style none - pair_style hybrid table linear 1001 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - - neighbor 2.0 multi # <- perhaps unnecessary - communicate multi # <- perhaps unnecessary - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles shared by all lipid types - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - @atom:head 200.0 #<- Default head type. We may override it later. - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - #angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps - } - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction of head beads which all other beads is given by: - # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6), - - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - - } # write_once("In Settings") - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/system.lt deleted file mode 100644 index c556233c0d..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/system.lt +++ /dev/null @@ -1,94 +0,0 @@ -# Description: - -# This constructs a bilayer constructed from coarse-grained DPPC lipids -# (implicit solvent). The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# -# NOTE: There is an example of a 50%/50% DPPC & DLPC mixture -# in the "membrane+protein" and "vesicle" examples. - - - - - - -import "CGLipidBr2005Orig.lt" - -using namespace CGLipidBr2005 - -lipids = new DPPC [32].move(7.5, 0, 0) - [37].move(3.75, 6.49519, 0) - [2].rot(180, 1, 0, 0) - - -# Move the lipds up to the center of the box -lipids[*][*][*].move(0,0,75.0) - - -# Although this patch of lipids is not square or rectangular, (it looks -# like a parallelogram), this is no longer the case after rectangular -# periodic boundary conditions are applied. We apply them below: -# width: 240 = 32*7.5 -# height: 240.322 = 37*6.49519 - -write_once("Data Boundary") { - 0 240 xlo xhi - 0 240.322 ylo yhi - 0 150.0 zlo zhi -} - - - - - - - - -# -------------- File ends here. Only comments below.------------------- - -# ------------------------------------ -# ------------- COMMENTS: ------------ -# ------------------------------------ -# -# A note on geometry: -# We want to create a bilayer arranged in a hexagonal lattice consisting of -# 32 rows (each row is aligned with the x-axis) -# 37 columns (aligned at a 60 degree angle from the x axis) -# The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5) -# When wrapped onto a rectangular box, the dimensions of the system are: -# 32 * 7.5 Angstroms in the X direction -# 37 * 7.5*sqrt(3)/2 Angstroms in the Y direction -# ------------------------------------ -# -# Below I show simple ways to create a lipid bilayer: -# -# 1) If you just want to make lipid bilayer out of DPPC, -# without specifying the location of each lipid, you could use this syntax: -# lipids = new DPPC [32][37][2] # 3-D array -# Later you can load in the coordinates of the lipds from a PDB file. -# Alternately you could also use a 1-dimensional array: -# lipids = new DPPC [2368] # 1-D array. Note: 2368 = 32 x 37 x 2 -# It does not matter as long as the number of lipids is correct. -# Multidimensional arrays are only useful if you plan to apply independent -# coordinate transformations to each row and column and monolayer. See below: -# -# 2) Instead of loading a PDB file later, we can directly specify the location -# of each DPPC lipid in the LT file itself. For lipid bilayers, this is -# easy, because the bilayer structure resembles 2 planar lattices. -# We can use "move" commands to place each lipid, and the "rot" command -# to turn the lipids in one of the monolayers upside down. -# -# lipids = new DPPC [32].move(7.5, 0, 0) -# [37].move(3.75, 6.49519, 0) -# [2].rot(180, 1, 0, 0) -# -# 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must -# replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345) -# Here "0.5,0.5" are the probabilities for each molecule type, and "12345" -# is an optional random seed. -# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345) -# [32].move(7.5, 0, 0) -# [37].move(3.75, 6.49519, 0) -# [2].rot(180, 1, 0, 0) -# diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 1023554.60663 -122 2.44 186988.75765 919692.114521 -123 2.46 169538.563484 827090.818108 -124 2.48 153838.739168 744452.651831 -125 2.5 139701.665073 670637.92543 -126 2.52 126961.103835 604644.949624 -127 2.54 115469.620781 545592.416037 -128 2.56 105096.332511 492704.141327 -129 2.58 95724.9397832 445295.843157 -130 2.6 87252.0069441 402763.664479 -131 2.62 79585.4554502 364574.203947 -132 2.64 72643.2434671 330255.845328 -133 2.66 66352.2073932 299391.208536 -134 2.68 60647.0444312 271610.570248 -135 2.7 55469.4181565 246586.123584 -136 2.72 50767.1714483 224026.964698 -137 2.74 46493.633237 203674.709811 -138 2.76 42607.0073083 185299.659567 -139 2.78 39069.8329526 168697.439095 -140 2.8 35848.5085794 153686.051901 -141 2.82 32912.8705664 140103.294183 -142 2.84 30235.8206098 127804.483324 -143 2.86 27792.9956998 116660.460548 -144 2.88 25562.4755962 106555.833042 -145 2.9 23524.5233195 97387.4254387 -146 2.92 21661.3547409 89062.9145204 -147 2.94 19956.9338374 81499.6244039 -148 2.96 18396.7906059 74623.4624292 -149 2.98 16967.8589974 68367.9785194 -150 3.0 15658.3325568 62673.5329856 -151 3.02 14457.5357325 57486.5596649 -152 3.04 13355.809067 52758.912937 -153 3.06 12344.4066925 48447.2886046 -154 3.08 11415.4047444 44512.7098736 -155 3.1 10561.6194689 40920.0707567 -156 3.12 9776.5339459 37637.7301715 -157 3.14 9054.23247117 34637.1508274 -158 3.16 8389.34175838 31892.5777179 -159 3.18 7776.97821258 29380.7516608 -160 3.2 7212.7006167 27080.6538766 -161 3.22 6692.4676457 24973.2780793 -162 3.24 6212.59969004 23041.4269669 -163 3.26 5769.74452856 21269.5303734 -164 3.28 5360.84644195 19643.4826615 -165 3.3 4983.1184041 18150.4972204 -166 3.32 4634.01702836 16778.97618 -167 3.34 4311.21998136 15518.393672 -168 3.36 4012.60560869 14359.191159 -169 3.38 3736.23454428 13292.6835236 -170 3.4 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4.46 129.07989358 359.212708377 -224 4.48 122.101829632 338.806958688 -225 4.5 115.519364658 319.638992577 -226 4.52 109.308552789 301.628780369 -227 4.54 103.446993117 284.701786758 -228 4.56 97.9137238447 268.788571763 -229 4.58 92.6891241175 253.824422244 -230 4.6 87.7548229339 239.749011508 -231 4.62 83.0936146036 226.506084761 -232 4.64 78.6893802546 214.043168343 -233 4.66 74.5270149351 202.31130085 -234 4.68 70.5923598871 191.264784422 -235 4.7 66.8721396072 180.860954593 -236 4.72 63.353903336 171.05996726 -237 4.74 60.0259706488 161.824601429 -238 4.76 56.8773808439 153.120076496 -239 4.78 53.8978458491 144.913882966 -240 4.8 51.0777063884 137.175625538 -241 4.82 48.4078911713 129.876877635 -242 4.84 45.8798788842 122.991046476 -243 4.86 43.485662782 116.493247913 -244 4.88 41.2177176913 110.360190267 -245 4.9 39.0689692529 104.570066494 -246 4.92 37.0327652428 99.1024540566 -247 4.94 35.102848823 93.9382219092 -248 4.96 33.2733335874 89.05944408 -249 4.98 31.5386802724 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/dev/null @@ -1,28 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Optional: Make sure the pairwise energies look reasonable: -#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0 -#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0 -#pair_write 1 2 1001 r 2.6 16.0 test_int-tail.dat i-t 0 0 -#pair_write 1 1 2573 r 2.6 16.0 test_int-int.dat i-i 0 0 -#pair_write 1 3 1001 r 2.6 16.0 test_int-head.dat i-h 0 0 -#pair_write 3 3 1001 r 2.6 16.0 test_head-head.dat h-h 0 0 - - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.npt deleted file mode 100644 index bd86869ab7..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.npt +++ /dev/null @@ -1,57 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example may require additional features and bug fixes for LAMMPS. -# Be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 2) Unpack it -# 3) copy the .cpp and .h files to the src folding of your lammps installation. -# 4) Compile LAMMPS. -# -# (If LAMMPS complains about an "Invalid pair_style" -# then you made a mistake in the instructions above.) -# - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy - - -# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon -# for the "epsilon" used by the coarse-grained lipid. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. -# Note: We maintain the system system at constant (zero) tention -# using a barostat damping parameter Pdamp=1000 ("0 0 1000") - - -# optional (not sure if this helps): -# balance x uniform y uniform - - -#restart 1000000 - -run 2000000 - -write_restart system_after_npt.rst - diff --git a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.nvt deleted file mode 100644 index 775c074c21..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/membrane_BranniganPRE2005/run.in.nvt +++ /dev/null @@ -1,53 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Normally, I would minimize the system and equilibrate the system at constant -# pressure and temperature beforehand. If you run lammps with "run.in.npt", -# it will generate a restart file "system_after_npt.rst" with reasonable -# coordinates at that temperature and pressure. Then we could load it now: -# -#read_restart system_after_npt.rst -# -# Unfortunately the LAMMPS "read_restart" command has been undependable over -# the past year (2012), and I feel it is safer to remove it from the examples. -# Instead, for this example, I just read the raw coordinates generated by -# moltemplate (and the default volume). (I get fewer questions this way.) -# However you should never run any liquid simulations at constant volume without -# pressure equilibration first. Hopefully in the future "read_restart" will -# work. Until then, try "read_dump", "dump2data.py", or "restart2data". - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 1000 # time interval for printing out "thermo" data - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -#restart 1000000 - -run 1000000 - -write_restart system_after_nvt.rst - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/README.TXT deleted file mode 100644 index 31abcd66ef..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/README.TXT +++ /dev/null @@ -1,33 +0,0 @@ -# This directory contains examples of how to run a short simulation of a -# coarse-grained protein-like polymer, folding in the presence and absence of -# a chaperone (modeled as an attractive or repulsie spherical shell). -# -# The protein models and the chaperone models are described and used here: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# ...and also here: -# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006) -# -# (In the "frustrated+minichaperone" directory, the protein is -# placed outside the chaperone sphere, as opposed to inside.) -# -# -------- REQUIREMENTS: --------- -# 1) These examples require the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) They also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files in each directory. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT deleted file mode 100644 index a52f73ff7b..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT +++ /dev/null @@ -1,32 +0,0 @@ -# This directory demonstrates how to run a long simulation of -# the "frustrated" coarse-grained protein confined in a frustrated -# coarse-grained chaperonin (R=6, h=0.475) as described in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# Note: If you want to use a "hydrophilic" chaperone (with h=0.0 -# instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475" -# (at the end of "system.lt") with "CHAP_INTERIOR_H0" -# -# Because this process takes a long time (even with the help of the chaperone) -# I save the data relatively infrequently. -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh deleted file mode 100755 index 45bd2d451d..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_ubuntu" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh deleted file mode 100755 index f2462426f1..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihdedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index 9e34246f8e..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,86 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 28 !NATOM - 1 1 2 2 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 1 1 0.000000 1.0000 0 - 5 1 2 2 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 3 3 0.000000 1.0000 0 - 8 1 3 3 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 2 2 0.000000 1.0000 0 - 11 1 1 1 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 2 2 0.000000 1.0000 0 - 15 1 3 3 0.000000 1.0000 0 - 16 1 3 3 0.000000 1.0000 0 - 17 1 3 3 0.000000 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zhzs-$%U1UgKeNEzd@cw+X-jjy^qo1xUkEVu;izJTphKH`rKj3)eWx=UkkF&I*I?w;M z=wACR?x{L|;i|Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index b0013ccc62..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,476 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 224 !NATOM - 1 1 2 2 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 1 1 0.000000 1.0000 0 - 5 1 2 2 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 3 3 0.000000 1.0000 0 - 8 1 3 3 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 2 2 0.000000 1.0000 0 - 11 1 1 1 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 2 2 0.000000 1.0000 0 - 15 1 3 3 0.000000 1.0000 0 - 16 1 3 3 0.000000 1.0000 0 - 17 1 3 3 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zL&FW9*0khG)Ox1pVXMYhX8o{)=CAiVP&M}SVy`+MK({jUbIwz8?en#%a}MZITd=di z(3m#koo6@$lo(z|$&61bCUtp>iRsb*)BOFnp- zOAah=bcM$r%&DtAJ3^w;JoITvK2$N1RBS%f!6|C{>Y;KqQm={%6}ok?hBYPrAFk@HL9#YEc$@{I11+4R+N? zDr$_R_C%PhY39o>76}{GIZwV>^84p2`>zYv{Z_2&3OL!rM{&)~-QJjfsKn3WiSjG2 zkp>h`##Pi0Bh2MaK0-oh}Egx3N)_WAUBMbF?I~(V-x?lZM@C)bB N_7Q)NwrBi3{a-Y*B@_Sv diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index e43026ba9f..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt +++ /dev/null @@ -1,216 +0,0 @@ -# This file defines the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadFrustrated { - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 - $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 - $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 - $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 - $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 - $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 - $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 - $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 - $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 - $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 - $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 - $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 - $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 - $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 - $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 - $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 - $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 - $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 - $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 - $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 - $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 - $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 - $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 - $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 - $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 - $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 - $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 - } - - # bond-ID bond-Type atom-ID atom-ID - - write('Data Bonds') { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write('Data Dihedrals') { - - $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 - # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 - # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 - - $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 - # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 - - $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once('Data Angles By Type') { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadFrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - - # We use tabular dihedral potentials to implement the dihedral forces. - # (Actually there is a way to use Fourier series, using multiple charmm - # style dihedral interactions, but it's slower and messier.) - - write_once("In Settings") { - # style file keyword - dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA - dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA - # No need to specify dihedral interactions in the turn regions. (none exist) - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadFrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadFrustrated - - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt +++ /dev/null @@ -1,85 +0,0 @@ -import "1beadFrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadMisfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated". - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 - $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 - $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 - $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 - $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 - $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 - $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 - $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 - $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 - $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 - $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 - $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 - $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 - $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 - $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 - $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 - $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 - $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 - $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 - $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 - $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 - $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 - $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 - $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 - $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 - $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 - $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 - } - -} # 1beadMisfolded - - -1beadUnfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py deleted file mode 100755 index 9b86809cc3..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py +++ /dev/null @@ -1,87 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between atoms in the -# protein and a chaperone provided in the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# This is stored in a tabulated force field with a singularity at a distance R. -# -# To calculate the table for interaction between -# ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181 -# ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181 -# ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True -# ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table: -# ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True - -from math import * -import sys - -def U(r, eps, sigma, R, h): - #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h)) - # Formula is undefined at r=0, but you can take the limit: - if r <= 0: - return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0) - - h*pow((sigma/R), 6.0)) - xp = sigma/(r+R) - xm = sigma/(r-R) - term10 = pow(xm, 10.0) - pow(xp, 10.0) - term4 = pow(xm, 4.0) - pow(xp, 4.0) - return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4) - -def F(r, eps, sigma, R, h): - # Formula is undefined at r=0, but you can take the limit: - if r <= 0: - return 0.0 - product_term_a = U(r, eps, sigma, R, h) / r - ixp = (r+R)/sigma - ixm = (r-R)/sigma - dix_dr = 1.0/sigma - term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0)) - term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0)) - product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4) - return product_term_a + product_term_b - - -class InputError(Exception): - """ A generic exception object containing a string for error reporting. - - """ - def __init__(self, err_msg): - self.err_msg = err_msg - def __str__(self): - return self.err_msg - def __repr__(self): - return str(self) - -if len(sys.argv) < 8: - sys.stderr.write("Error: expected 7 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n") - sys.exit(-1) - -epsilon = float(sys.argv[1]) -sigma = float(sys.argv[2]) -R = float(sys.argv[3]) -h = float(sys.argv[4]) -rmin = float(sys.argv[5]) -rmax = float(sys.argv[6]) -N = int(sys.argv[7]) - -subtract_Urcut = False -if len(sys.argv) == 9: - subtract_Urcut = True -rcut = rmax - -for i in range(0,N): - r = rmin + i*(rmax-rmin)/(N-1) - U_r = U(r, epsilon, sigma, R, h) - F_r = F(r, epsilon, sigma, R, h) - if subtract_Urcut: - U_r -= U(rcut, epsilon, sigma, R, h) - if (r >= rcut) or (i==N-1): - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py deleted file mode 100755 index 34c66418a8..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of dihedral angle interactions used in the alpha-helix -# and beta-sheet regions of the frustrated protein model described in -# provided in figure 8 of the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# Note that the "A" and "B" parameters were incorrectly reported to be -# 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. -# The phiA and phiB values were 57.29577951308232 degrees (1 rad) -# and 180 degrees, respectively. Both expA and expB were 6.0. -# -# To generate the table used for the alpha-helix (1 degree resolution) use this: -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 -# To generate the table used for the beta-sheets (1 degree resolution) use this: -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 -# -# (If you're curious as to why I set the location of the minima at phi_alpha -# to 1.0 radians (57.2957795 degrees), there was no particularly good reason. -# I think the correct value turns out to be something closer to 50 degrees.) - - -from math import * -import sys - - -# The previous version included the repulsive core term -def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) - termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) - return -A*termA - B*termB - -# The previous version included the repulsive core term -def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * - expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) - termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * - expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) - return -conv_units*(A*termA + B*termB) - -if len(sys.argv) != 10: - sys.stderr.write("Error: expected 9 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") - sys.exit(-1) - -A = float(sys.argv[1]) -phiA = float(sys.argv[2]) -expA = float(sys.argv[3]) -B = float(sys.argv[4]) -phiB = float(sys.argv[5]) -expB = float(sys.argv[6]) -phi_min = float(sys.argv[7]) -phi_max = float(sys.argv[8]) -N = int(sys.argv[9]) - -for i in range(0,N): - phi = phi_min + i*(phi_max - phi_min)/(N-1) - U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt deleted file mode 100644 index 1d37823b7a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt +++ /dev/null @@ -1,41 +0,0 @@ -# Here we define a trivial molecule containing only one particle. - -Minichaperone { - - # atomID molID atomType charge x y z - - write("Data Atoms") { - $atom:C $mol @atom:C 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:C 100.0 - } - - write_once("In Settings") { - # If for some reason there are multiple chaperones present, - # I assume that they interact repulsively (hence, L=0) - - # i j pairStyle eps sig K L - - pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 3.0 1 0 - - # Optional: define the atoms in the "chaperonins" group: - # (Defining a group for the chaperone makes it easy to immobilize it later.) - - group chaperones type @atom:C - } - - # Specify which pair_styles, and atom styles work well with - # this model. (Again this can be overridden later.) - - write_once("In Init") { - units lj - atom_style full - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0 - } - -} # Minichaperone - -# We have not specified how this particle interacts with other particles -# besides itself. Later on you must do this. diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt deleted file mode 100644 index 8f8c37d08b..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt +++ /dev/null @@ -1,72 +0,0 @@ -write_once("Data Boundary") { - 0.0 80.0 xlo xhi - 0.0 80.0 ylo yhi - 0.0 80.0 zlo zhi -} - - -import "1beadFrustrated_variants.lt" -import "minichaperone.lt" - - -# Create 8 proteins and 8 chaperones (2x2x2 array): -# NOTE: Below I create multiple proteins and multiple chaperones -# to see what would happen. (I suspect nothing good. In the -# 2006 paper, only 1 protein and 1 chaperone were present.) - - -proteins = new 1beadUnfolded [2].move(40,0,0) - [2].move(0,40,0) - [2].move(0,0,40) - -chaperones = new Minichaperone [2].move(40,0,0) - [2].move(0,40,0) - [2].move(0,0,40) - -proteins[*][*][*].move(20,20,20) # to avoid overlap with the chaperones - - - -# If you only want 1 protein and 1 chaperone -# then replace the lines above with: -# -# protein = new 1beadMisfolded -# chaperone = new Minichaperone - - - - - -# ---- Now define interactions between the atoms in the protein ---- -# ---- (named "B", "L", "N") and the atom which represents the ---- -# ---- chaperone ("c"). These interactions are tabulated. ---- - -write_once("In Settings") { - pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/B table table_minichaperone_h=0.6.dat CH_H0.6 - pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L table table_minichaperone_h=0.dat CH_H0 - pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N table table_minichaperone_h=0.dat CH_H0 -} - -# Note: If you want purely repulsive spheres (crowding, h=0.0) -# instead of an attractive "hydrophobic" chaperone (h=0.6) -# then replace "table_minichaperone_h=0_6.dat CH_H0_6" -# with "table_minichaperone_h=0.dat CH_H0" -# (... or just use an ordinary Lennard-Jones interaction -# with sigma = 6.0 and epsilon near 0.0) - - -# LAMMPS has many available force field styles (and atom styles). Here we -# select the ones which work well for the full combine system. (This should -# override any settings made in "1beadFrustrated.lt" or "minichaperone.lt") - - -write_once("In Init") { - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) -} diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat +++ /dev/null @@ -1,735 +0,0 @@ -# Table of the potential and its negative derivative for frustrated alpha helix -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 - -FRUSTRATED_ALPHA -N 360 DEGREES - -1 0.0 -2.74081145103 0.0783990792662 -2 1.0 -2.81950869101 0.0789852583442 -3 2.0 -2.89876136749 0.0795096391909 -4 3.0 -2.97850675562 0.0799703813963 -5 4.0 -3.05868032959 0.0803657243943 -6 5.0 -3.13921584545 0.0806939935737 -7 6.0 -3.22004543014 0.0809536062381 -8 7.0 -3.30109967628 0.0811430773977 -9 8.0 -3.38230774267 0.0812610253741 -10 9.0 -3.46359746038 0.0813061772009 -11 10.0 -3.54489544401 0.0812773738039 -12 11.0 -3.62612720812 0.0811735749433 -13 12.0 -3.70721728841 0.0809938639029 -14 13.0 -3.78808936748 0.080737451911 -15 14.0 -3.86866640485 0.0804036822781 -16 15.0 -3.94887077101 0.0799920342374 -17 16.0 -4.02862438516 0.0795021264757 -18 17.0 -4.10784885622 0.0789337203415 -19 18.0 -4.18646562704 0.0782867227197 -20 19.0 -4.26439612115 0.0775611885609 -21 20.0 -4.34156189202 0.0767573230567 -22 21.0 -4.41788477419 0.0758754834523 -23 22.0 -4.49328703609 0.0749161804868 -24 23.0 -4.56769153408 0.0738800794563 -25 24.0 -4.64102186743 0.0727680008923 -26 25.0 -4.71320253365 0.0715809208518 -27 26.0 -4.78415908407 0.0703199708131 -28 27.0 -4.85381827903 0.0689864371778 -29 28.0 -4.92210824234 0.067581760373 -30 29.0 -4.98895861476 0.0661075335571 -31 30.0 -5.05430070586 0.0645655009259 -32 31.0 -5.11806764409 0.0629575556235 -33 32.0 -5.18019452449 0.061285737258 -34 33.0 -5.24061855376 0.0595522290273 -35 34.0 -5.29927919225 0.0577593544584 -36 35.0 -5.3561182925 0.0559095737673 -37 36.0 -5.41108023395 0.0540054798439 -38 37.0 -5.46411205346 0.0520497938726 -39 38.0 -5.51516357127 0.0500453605949 -40 39.0 -5.56418751203 0.0479951432253 -41 40.0 -5.61113962059 0.0459022180302 -42 41.0 -5.65597877221 0.0437697685824 -43 42.0 -5.69866707689 0.0416010797029 -44 43.0 -5.7391699774 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-1.85985831882 0.0672956071568 -350 349.0 -1.92773877092 0.0684595158069 -351 350.0 -1.99676540616 0.0695875914917 -352 351.0 -2.06690124527 0.0706775413231 -353 352.0 -2.13810701636 0.0717270740805 -354 353.0 -2.21034115987 0.0727339066469 -355 354.0 -2.28355983986 0.0736957705223 -356 355.0 -2.35771696194 0.0746104183955 -357 356.0 -2.43276419776 0.0754756307561 -358 357.0 -2.50865101613 0.0762892225281 -359 358.0 -2.58532472075 0.0770490497051 -360 359.0 -2.66273049463 0.0777530159679 - -# Table of the potential and its negative derivative for frustrated beta sheet -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 - -FRUSTRATED_BETA -N 360 DEGREES - -1 0.0 -2.55809068762 0.0731724739818 -2 1.0 -2.63154144494 0.0737195744566 -3 2.0 -2.70551060968 0.0742089966437 -4 3.0 -2.77993963883 0.074639023134 -5 4.0 -2.85476830901 0.0750080115297 -6 5.0 -2.92993479441 0.0753144003899 -7 6.0 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a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat deleted file mode 100644 index d2b1ed3aaf..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat +++ /dev/null @@ -1,988 +0,0 @@ -# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6) -# Generated using: -# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True - -CH_H0.6 -N 981 R 3.1 8.0 - -1 3.1 24321971157.7 2.4400451019e+12 -2 3.105 14907528428.0 1.42456746092e+12 -3 3.11 9347010266.92 8.52735030437e+11 -4 3.115 5983057175.03 5.22187648991e+11 -5 3.12 3902942155.05 3.26496996649e+11 -6 3.125 2590648415.38 2.0808159227e+11 -7 3.13 1747350825.1 1.34970444886e+11 -8 3.135 1196139798.89 88984974583.5 -9 3.14 830130182.341 59559787515.6 -10 3.145 583518174.975 40428507749.3 -11 3.15 415078797.287 27803974550.9 -12 3.155 298562827.719 19356989964.4 -13 3.16 217001769.743 13631486848.5 -14 3.165 159270305.159 9703243449.66 -15 3.17 117976881.962 6977184032.49 -16 3.175 88149161.6455 5064988683.98 -17 3.18 66402860.1298 3710042118.5 -18 3.185 50409022.6215 2740737360.59 -19 3.19 38548170.6708 2041021063.98 -20 3.195 29683036.1074 1531572773.33 -21 3.2 23007502.8905 1157631256.92 -22 3.205 17945109.6836 881028781.898 -23 3.21 14080149.2893 674921399.554 -24 3.215 11110438.2418 520266326.167 -25 3.22 8814639.75879 403443800.764 -26 3.225 7029455.47123 314636408.027 -27 3.23 5633571.16439 246714657.082 -28 3.235 4536265.59262 194464091.949 -29 3.24 3669265.83647 154044868.616 -30 3.245 2980881.1453 122610915.077 -31 3.25 2431748.15466 98039536.8272 -32 3.255 1991724.07297 78738058.3506 -33 3.26 1637603.46485 63504600.2322 -34 3.265 1351429.90872 51427172.534 -35 3.27 1119240.11293 41810074.9071 -36 3.275 930124.378436 34119886.2947 -37 3.28 775519.857832 27945597.578 -38 3.285 648676.115123 22969017.4933 -39 3.29 544248.919174 18942684.9889 -40 3.295 457989.984944 15673297.5619 -41 3.3 386508.875651 13009215.1485 -42 3.305 327089.446276 10830991.226 -43 3.31 277547.709074 9044163.93118 -44 3.315 236121.303553 7573742.76366 -45 3.32 201383.18845 6359973.47163 -46 3.325 172173.978278 5355070.91875 -47 3.33 147548.691578 4520688.28477 -48 3.335 126734.684289 3825948.80978 -49 3.34 109098.298235 3245909.11014 -50 3.345 94118.3261235 2760354.93052 -51 3.35 81364.827777 2352853.97713 -52 3.355 70482.1624146 2010008.31682 -53 3.36 61175.3541703 1720862.26897 -54 3.365 53199.1018261 1476431.88582 -55 3.37 46348.8930587 1269329.84244 -56 3.375 40453.7990113 1093465.44786 -57 3.38 35370.6146686 943803.998782 -58 3.385 30979.0803706 816173.162054 -59 3.39 27177.9744013 707106.743488 -60 3.395 23881.9094124 613718.268337 -61 3.4 21018.6991377 533598.403624 -62 3.405 18527.1884441 464731.50307 -63 3.41 16355.4608211 405427.532611 -64 3.415 14459.3541284 354266.400629 -65 3.42 12801.228731 310052.319542 -66 3.425 11348.9427887 271776.300627 -67 3.43 10074.9979765 238585.259865 -68 3.435 8955.82575185 209756.510836 -69 3.44 7971.18978782 184676.657916 -70 3.445 7103.68463562 162824.092297 -71 3.45 6338.31427303 143754.444665 -72 3.455 5662.13711315 127088.469763 -73 3.46 5063.9664184 112501.9356 -74 3.465 4534.11699728 99717.1686967 -75 3.47 4064.19064042 88495.970274 -76 3.475 3646.89404446 78633.6696895 -77 3.48 3275.88403311 69954.1231906 -78 3.485 2945.63575657 62305.4999784 -79 3.49 2651.33026883 55556.7252625 -80 3.495 2388.75847582 49594.4725913 -81 3.5 2154.23893796 44320.6162531 -82 3.505 1944.54741747 39650.0697323 -83 3.51 1756.8563988 35508.9486835 -84 3.515 1588.68309151 31833.0071751 -85 3.52 1437.84465949 28566.3044359 -86 3.525 1302.41961585 25660.0663588 -87 3.53 1180.71448694 23071.7118275 -88 3.535 1071.23498579 20764.0187577 -89 3.54 972.661050857 18704.4087568 -90 3.545 883.825202407 16864.3326446 -91 3.55 803.693750954 15218.7418698 -92 3.555 731.350460573 13745.6331832 -93 3.56 665.982328363 12425.6558809 -94 3.565 606.867190408 11241.7725673 -95 3.57 553.362906393 10178.9657593 -96 3.575 504.897910387 9223.98381086 -97 3.58 460.962945446 8365.12060921 -98 3.585 421.103825306 7592.02431669 -99 3.59 384.915088285 6895.53112553 -100 3.595 352.034427161 6267.5205811 -101 3.6 322.137794751 5700.78952663 -102 3.605 294.935098544 5188.94214534 -103 3.61 270.166409464 4726.29393494 -104 3.615 247.598619855 4307.78775517 -105 3.62 227.022494431 3928.92034957 -106 3.625 208.250065337 3585.67796495 -107 3.63 191.112328875 3274.47988201 -108 3.635 175.457206974 2992.12883298 -109 3.64 161.147741205 2735.76742147 -110 3.645 148.060491326 2502.83977901 -111 3.65 136.084113848 2291.05779528 -112 3.655 125.118099223 2098.37134728 -113 3.66 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-3.09346599767e-05 -0.00207982254527 -979 7.99 -2.05648617073e-05 -0.00206810960966 -980 7.995 -1.0253435891e-05 -0.00205647346771 -981 8.0 0.0 0.0 diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat deleted file mode 100644 index 82eaa7e158..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat +++ /dev/null @@ -1,989 +0,0 @@ -# Interaction between a chaperone wall and hydrophilic ("L", "N") beads (h=0.0) -# Generated using: -# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.00 3.1 8.0 981 True - -CH_H0 -N 981 R 3.1 8.0 - -1 3.1 24322007640.7 2.44004657299e+12 -2 3.105 14907558394.3 1.42456861215e+12 -3 3.11 9347035105.18 8.52735941633e+11 -4 3.115 5983077933.86 5.22188377701e+11 -5 3.12 3902959636.31 3.26497584961e+11 -6 3.125 2590663239.27 2.08082071378e+11 -7 3.13 1747363476.38 1.34970838198e+11 -8 3.135 1196150660.14 88985299862.7 -9 3.14 830139558.184 59560058382.9 -10 3.145 583526310.01 40428734750.9 -11 3.15 415085889.414 27804165925.8 -12 3.155 298569038.21 19357152203.7 -13 3.16 217007230.904 13631625105.8 -14 3.165 159275126.218 9703361847.17 -15 3.17 117981153.625 6977285889.84 -16 3.175 88152959.6539 5065076691.93 -17 3.18 66406248.0614 3710118471.36 -18 3.185 50412054.1061 2740803858.1 -19 3.19 38550891.1571 2041079190.29 -20 3.195 29685484.2812 1531623758.63 -21 3.2 23009711.8183 1157676125.86 -22 3.205 17947107.7408 881068391.885 -23 3.21 14081960.9175 674956471.214 -24 3.215 11112084.5698 520297467.685 -25 3.22 8816139.11379 403471527.483 -26 3.225 7030823.80219 314661158.279 -27 3.23 5634822.39381 246736805.049 -28 3.235 4537411.91017 194483958.161 -29 3.24 3670317.94503 154062728.557 -30 3.245 2981848.4679 122627006.268 -31 3.25 2432639.00923 98054064.6797 -32 3.255 1992545.82032 78751201.0309 -33 3.26 1638362.63452 63516512.707 -34 3.265 1352132.30623 51437989.9558 -35 3.27 1119890.91156 41819915.4536 -36 3.275 930728.197936 34128853.5593 -37 3.28 776080.832192 27953782.5881 -38 3.285 649197.950984 22976500.4202 -39 3.29 544734.946388 18949536.6006 -40 3.295 458443.200409 15679580.461 -41 3.3 386931.981432 13014984.83 -42 3.305 327484.882814 10836296.983 -43 3.31 277917.684205 9049049.63384 -44 3.315 236467.817902 7578247.52911 -45 3.32 201708.057716 6364132.2427 -46 3.325 172478.852825 5358914.96458 -47 3.33 147835.073691 4524245.63494 -48 3.335 127003.943407 3829244.63171 -49 3.34 109351.684422 3248966.03768 -50 3.345 94356.982001 2763193.35086 -51 3.35 81589.7991199 2355492.28163 -52 3.355 70694.4075656 2012463.12085 -53 3.36 61375.7524283 1723148.60489 -54 3.365 53388.4609277 1478563.37272 -55 3.37 46527.9558627 1271318.83571 -56 3.375 40623.2494805 1095323.17118 -57 3.38 35531.0832305 945540.660872 -58 3.385 31131.1487289 817798.059995 -59 3.39 27322.1798598 708628.354433 -60 3.395 24018.7487675 615144.330958 -61 3.4 21148.6321858 534935.990585 -62 3.405 18650.6411473 465987.08561 -63 3.41 16472.8281676 406607.038172 -64 3.415 14571.00272 355375.264352 -65 3.42 12907.4991276 311095.530355 -66 3.425 11450.1516342 272758.442538 -67 3.43 10171.439929 239510.549012 -68 3.435 9047.7752383 210628.82877 -69 3.44 8058.90260095 185499.581541 -70 3.445 7187.39938846 163600.920836 -71 3.45 6418.25372556 144488.223969 -72 3.455 5738.50938334 127782.014261 -73 3.46 5136.9660889 113157.848128 -74 3.465 4603.92612777 100337.85845 -75 3.47 4130.97969454 89083.6690543 -76 3.475 3710.8227393 79190.4466465 -77 3.48 3337.10211855 70481.8981958 -78 3.485 3004.28373073 62806.0557792 -79 3.49 2707.54003568 56031.718535 -80 3.495 2442.65394998 50045.4440029 -81 3.5 2205.93660145 44748.9996316 -82 3.505 1994.15683268 40057.2004294 -83 3.51 1804.48068152 35896.0712099 -84 3.515 1634.41934741 32201.2821773 -85 3.52 1481.78438725 28916.8150767 -86 3.525 1344.64907977 25993.8241582 -87 3.53 1221.31506159 23389.6620133 -88 3.535 1110.28347503 21067.0451721 -89 3.54 1010.22998333 18993.3383579 -90 3.545 919.9831055 17139.9396418 -91 3.55 838.505404885 15481.7515237 -92 3.555 764.877134293 13996.7253013 -93 3.56 698.281998657 12665.4680354 -94 3.565 637.994745566 11470.9030593 -95 3.57 583.370335637 10397.9763514 -96 3.575 533.834480178 9433.40224818 -97 3.58 488.875363677 8565.44294671 -98 3.585 448.036394307 7783.71706925 -99 3.59 410.909847488 7079.03325566 -100 3.595 377.131286207 6443.24533767 -101 3.6 346.374657747 5869.126147 -102 3.605 318.34798013 5350.25743201 -103 3.61 292.789543287 4880.93371692 -104 3.615 269.464560006 4456.07824337 -105 3.62 248.162210353 4071.16939457 -106 3.625 228.693030668 3722.17622503 -107 3.63 210.886604667 3405.5019084 -108 3.635 194.589519671 3117.93407879 -109 3.64 179.663555764 2856.60118023 -110 3.645 165.984079802 2618.93405823 -111 3.65 153.438619766 2402.63212994 -112 3.655 141.925598023 2205.6335579 -113 3.66 131.353204775 2026.08892777 -114 3.665 121.638395266 1862.33799643 -115 3.67 112.705996374 1712.88913275 -116 3.675 104.487909965 1576.40112248 -117 3.68 96.9224019089 1451.66705065 -118 3.685 89.9534670245 1337.6000114 -119 3.69 83.5302613658 1233.22042683 -120 3.695 77.6065942935 1137.6447839 -121 3.7 72.1404736708 1050.07562216 -122 3.705 67.0936983024 969.792625804 -123 3.71 62.431492423 896.144691745 -124 3.715 58.1221776441 828.54286083 -125 3.72 54.1368782948 766.454013201 -126 3.725 50.4492565603 709.395240693 -127 3.73 47.0352742263 656.928819585 -128 3.735 43.8729782026 608.65771617 -129 3.74 40.9423073113 564.221565572 -130 3.745 38.2249181088 523.293071279 -131 3.75 35.7040277571 485.57477893 -132 3.755 33.3642721761 450.796183363 -133 3.76 31.1915779041 418.711132572 -134 3.765 29.1730462649 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a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min deleted file mode 100644 index e2d4a5cce4..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min +++ /dev/null @@ -1,24 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# Optional: Make sure the pairwise energies look reasonable: -pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0 -pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0 -pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0 - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt deleted file mode 100644 index 523a16575a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt +++ /dev/null @@ -1,46 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. (Try using -# "run.in.min" and uncomment the read_restart command in this file below.) -# read_restart system_after_min.rst - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 0.25 0.25 1.0 48279 -fix fxnve all nve - -# Notes: -# The temperature is in reduced units and is set to 0.25 -# which is the folding temperature for the frustrated protein -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 5000 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -run 1000000000 - -write_restart system_after_nvt.rst - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README.TXT deleted file mode 100644 index 77af3de15a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README.TXT +++ /dev/null @@ -1,29 +0,0 @@ -# This directory demonstrates how to run a short simulation of -# the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# During this short simulation (run_short_sim.nvt.in) the protein evolves -# from an unfolded initial conformation to a misfolded conformation. -# (Visualize using VMD. Note: It can take hundreds of millions of -# timesteps to escape from this conformation and reach the folded state.) -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh deleted file mode 100755 index 99338c7708..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh +++ /dev/null @@ -1,21 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - -# ----------------------------------- - -LAMMPS_COMMAND="lmp_ubuntu" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run_short_sim.in.nvt # production run - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh deleted file mode 100755 index f2462426f1..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihdedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index c7f8572b29..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,85 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 27 !NATOM - 1 1 2 2 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 1 1 0.000000 1.0000 0 - 5 1 2 2 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 3 3 0.000000 1.0000 0 - 8 1 3 3 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 2 2 0.000000 1.0000 0 - 11 1 1 1 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 2 2 0.000000 1.0000 0 - 15 1 3 3 0.000000 1.0000 0 - 16 1 3 3 0.000000 1.0000 0 - 17 1 3 3 0.000000 1.0000 0 - 18 1 1 1 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zY^;~qfbZ=n(B8ZfLw#+-vHi?hh|D&w1WrOf71nUjC>^xi><^^Ub9)LN7^5QIrMAQV J`;Y$3{VxtS`Skz* diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index 074b55c735..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt +++ /dev/null @@ -1,216 +0,0 @@ -# This file defines the "frustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadFrustrated { - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 - $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 - $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 - $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 - $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 - $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 - $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 - $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 - $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 - $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 - $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 - $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 - $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 - $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 - $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 - $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 - $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 - $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 - $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 - $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 - $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 - $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 - $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 - $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 - $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 - $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 - $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 - } - - # bond-ID bond-Type atom-ID atom-ID - - write("Data Bonds") { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write("Data Dihedrals") { - - $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 - # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 - # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 - - $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 - - # Dihedral angle forces in the turn regions were switched off - # (in this model) so just I comment them out (and \ the variable names). - # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 - # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 - - $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadFrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - - # We use tabular dihedral potentials to implement the dihedral forces. - # (Actually there is a way to use Fourier series, using multiple charmm - # style dihedral interactions, but it's slower and messier.) - - write_once("In Settings") { - # style file keyword - dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA - dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA - # No need to specify dihedral interactions in the turn regions. (none exist) - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadFrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid table spline 360 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadFrustrated - - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt +++ /dev/null @@ -1,85 +0,0 @@ -import "1beadFrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadMisfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated". - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 - $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 - $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 - $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 - $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 - $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 - $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 - $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 - $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 - $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 - $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 - $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 - $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 - $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 - $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 - $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 - $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 - $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 - $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 - $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 - $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 - $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 - $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 - $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 - $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 - $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 - $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 - } - -} # 1beadMisfolded - - -1beadUnfolded inherits 1beadFrustrated { - - # This molecule "inherits" all of its features from "1beadFrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py deleted file mode 100755 index 34c66418a8..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py +++ /dev/null @@ -1,67 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of dihedral angle interactions used in the alpha-helix -# and beta-sheet regions of the frustrated protein model described in -# provided in figure 8 of the supplemental materials section of: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# Note that the "A" and "B" parameters were incorrectly reported to be -# 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. -# The phiA and phiB values were 57.29577951308232 degrees (1 rad) -# and 180 degrees, respectively. Both expA and expB were 6.0. -# -# To generate the table used for the alpha-helix (1 degree resolution) use this: -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 -# To generate the table used for the beta-sheets (1 degree resolution) use this: -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 -# -# (If you're curious as to why I set the location of the minima at phi_alpha -# to 1.0 radians (57.2957795 degrees), there was no particularly good reason. -# I think the correct value turns out to be something closer to 50 degrees.) - - -from math import * -import sys - - -# The previous version included the repulsive core term -def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) - termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) - return -A*termA - B*termB - -# The previous version included the repulsive core term -def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): - conv_units = pi/180.0 - if use_radians: - conv_units = 1.0 - termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * - expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) - termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * - expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) - return -conv_units*(A*termA + B*termB) - -if len(sys.argv) != 10: - sys.stderr.write("Error: expected 9 arguments:\n" - "\n" - "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") - sys.exit(-1) - -A = float(sys.argv[1]) -phiA = float(sys.argv[2]) -expA = float(sys.argv[3]) -B = float(sys.argv[4]) -phiB = float(sys.argv[5]) -expB = float(sys.argv[6]) -phi_min = float(sys.argv[7]) -phi_max = float(sys.argv[8]) -N = int(sys.argv[9]) - -for i in range(0,N): - phi = phi_min + i*(phi_max - phi_min)/(N-1) - U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) - print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt deleted file mode 100644 index a27595559e..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "1beadFrustrated_variants.lt" - - -protein = new 1beadUnfolded - - - -# Note: The protein begins in an "Unfolded" conformation. If instead -# you want it to begin in the folded or misfolded conformations use: -# protein = new 1beadFrustrated # or -# protein = new 1beadMisfolded - - - -# ("27.0" is the length of the protein when maximally extended) -write_once("Data Boundary") { - 0.0 27.0 xlo xhi - 0.0 27.0 ylo yhi - 0.0 27.0 zlo zhi -} diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat +++ /dev/null @@ -1,735 +0,0 @@ -# Table of the potential and its negative derivative for frustrated alpha helix -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 - -FRUSTRATED_ALPHA -N 360 DEGREES - -1 0.0 -2.74081145103 0.0783990792662 -2 1.0 -2.81950869101 0.0789852583442 -3 2.0 -2.89876136749 0.0795096391909 -4 3.0 -2.97850675562 0.0799703813963 -5 4.0 -3.05868032959 0.0803657243943 -6 5.0 -3.13921584545 0.0806939935737 -7 6.0 -3.22004543014 0.0809536062381 -8 7.0 -3.30109967628 0.0811430773977 -9 8.0 -3.38230774267 0.0812610253741 -10 9.0 -3.46359746038 0.0813061772009 -11 10.0 -3.54489544401 0.0812773738039 -12 11.0 -3.62612720812 0.0811735749433 -13 12.0 -3.70721728841 0.0809938639029 -14 13.0 -3.78808936748 0.080737451911 -15 14.0 -3.86866640485 0.0804036822781 -16 15.0 -3.94887077101 0.0799920342374 -17 16.0 -4.02862438516 0.0795021264757 -18 17.0 -4.10784885622 0.0789337203415 -19 18.0 -4.18646562704 0.0782867227197 -20 19.0 -4.26439612115 0.0775611885609 -21 20.0 -4.34156189202 0.0767573230567 -22 21.0 -4.41788477419 0.0758754834523 -23 22.0 -4.49328703609 0.0749161804868 -24 23.0 -4.56769153408 0.0738800794563 -25 24.0 -4.64102186743 0.0727680008923 -26 25.0 -4.71320253365 0.0715809208518 -27 26.0 -4.78415908407 0.0703199708131 -28 27.0 -4.85381827903 0.0689864371778 -29 28.0 -4.92210824234 0.067581760373 -30 29.0 -4.98895861476 0.0661075335571 -31 30.0 -5.05430070586 0.0645655009259 -32 31.0 -5.11806764409 0.0629575556235 -33 32.0 -5.18019452449 0.061285737258 -34 33.0 -5.24061855376 0.0595522290273 -35 34.0 -5.29927919225 0.0577593544584 -36 35.0 -5.3561182925 0.0559095737673 -37 36.0 -5.41108023395 0.0540054798439 -38 37.0 -5.46411205346 0.0520497938726 -39 38.0 -5.51516357127 0.0500453605949 -40 39.0 -5.56418751203 0.0479951432253 -41 40.0 -5.61113962059 0.0459022180302 -42 41.0 -5.65597877221 0.0437697685824 -43 42.0 -5.69866707689 0.0416010797029 -44 43.0 -5.7391699774 0.0393995311046 -45 44.0 -5.77745634094 0.0371685907508 -46 45.0 -5.81349854393 0.034911807945 -47 46.0 -5.84727254977 0.0326328061676 -48 47.0 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0.0706775413231 -353 352.0 -2.13810701636 0.0717270740805 -354 353.0 -2.21034115987 0.0727339066469 -355 354.0 -2.28355983986 0.0736957705223 -356 355.0 -2.35771696194 0.0746104183955 -357 356.0 -2.43276419776 0.0754756307561 -358 357.0 -2.50865101613 0.0762892225281 -359 358.0 -2.58532472075 0.0770490497051 -360 359.0 -2.66273049463 0.0777530159679 - -# Table of the potential and its negative derivative for frustrated beta sheet -# (Note: Derivatives are in units of energy/radians, not energy/degrees.) -# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 - -FRUSTRATED_BETA -N 360 DEGREES - -1 0.0 -2.55809068762 0.0731724739818 -2 1.0 -2.63154144494 0.0737195744566 -3 2.0 -2.70551060968 0.0742089966437 -4 3.0 -2.77993963883 0.074639023134 -5 4.0 -2.85476830901 0.0750080115297 -6 5.0 -2.92993479441 0.0753144003899 -7 6.0 -3.00537575069 0.0755567150326 -8 7.0 -3.08102640456 0.0757335731758 -9 8.0 -3.15682064892 0.0758436903983 -10 9.0 -3.23269114341 0.075885885404 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b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run.in.min deleted file mode 100644 index fce9843aa8..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt deleted file mode 100644 index 2974c12e8a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt +++ /dev/null @@ -1,50 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. (Try using -# "run.in.min" and uncomment the read_restart command in this file below.) -# read_restart system_after_min.rst - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -# Keep the chaperonin fixed. Only let the protein move. - -fix fxlan proteins langevin 0.25 0.25 1.0 48279 -fix fxnve proteins nve - -# Notes: -# The temperature is in reduced units and is set to 0.25 -# which is the folding temperature for the frustrated protein -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 50 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -# Just run it long enough for it to collapse (not fold) -# (If you need to run it longer, then dump trajectory data less frequently.) -run 50000 - -write_restart system_after_nvt.rst - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT deleted file mode 100644 index 5da41b9a8b..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT +++ /dev/null @@ -1,32 +0,0 @@ -# This directory demonstrates how to run a short simulation of -# the "unfrustrated" coarse-grained protein model used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) -# -# In this example, the protein is placed inside a repulsive sphere -# of radius 6.0 sigma which confines its motion. -# (This sphere is sometimes called the "chaperonin", because -# we were using it to model the crude behavior of a chaperonin cavity.) -# -# During this short simulation (run.in.nvt) the protein evolves -# from an unfolded initial conformation to the folded state. -# -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh deleted file mode 100755 index 45bd2d451d..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_ubuntu" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh deleted file mode 100755 index f2462426f1..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh +++ /dev/null @@ -1,24 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihdedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - cp -r table*.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index 7763505c0d..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,98 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 28 !NATOM - 1 1 1 1 0.000000 100.0000 0 - 2 2 3 3 0.000000 1.0000 0 - 3 2 2 2 0.000000 1.0000 0 - 4 2 3 3 0.000000 1.0000 0 - 5 2 2 2 0.000000 1.0000 0 - 6 2 3 3 0.000000 1.0000 0 - 7 2 2 2 0.000000 1.0000 0 - 8 2 4 4 0.000000 1.0000 0 - 9 2 4 4 0.000000 1.0000 0 - 10 2 2 2 0.000000 1.0000 0 - 11 2 3 3 0.000000 1.0000 0 - 12 2 2 2 0.000000 1.0000 0 - 13 2 3 3 0.000000 1.0000 0 - 14 2 2 2 0.000000 1.0000 0 - 15 2 3 3 0.000000 1.0000 0 - 16 2 4 4 0.000000 1.0000 0 - 17 2 4 4 0.000000 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I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index 1470af4bc1..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,97 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 27 !NATOM - 1 1 2 2 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 1 1 0.000000 1.0000 0 - 5 1 2 2 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 3 3 0.000000 1.0000 0 - 8 1 3 3 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 2 2 0.000000 1.0000 0 - 11 1 1 1 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 2 2 0.000000 1.0000 0 - 15 1 3 3 0.000000 1.0000 0 - 16 1 3 3 0.000000 1.0000 0 - 17 1 3 3 0.000000 1.0000 0 - 18 1 1 1 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z|H=aA%^>~HN2gQ;U*=F$*W9UrTec!Q_?sr11{K44kQg|*Fs|i-7AH)#%TQ4|DzZrSMx~;QzzGOls|7#$5BIxzs`Tr1J9kw&gng~p~q`It diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt deleted file mode 100644 index 0dc1f5dd05..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt +++ /dev/null @@ -1,255 +0,0 @@ -# This file defines a pair of coarse-grained protein models used in: -# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) -# (http://www.pnas.org/content/101/36/13192) - - -1beadUnfrustrated { - - # Note: the "unfrustrated" model is kind of funny looking. (My apologies.) - - # There are 3 atom types (referred to above as B, L, and N) - # Define their masses: - - write_once("Data Masses") { - @atom:B 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -1.3969548 1.7525716 -0.28565118 - $atom:a2 $mol @atom:B 0.0 -0.66847917 1.0738923 -0.39651074 - $atom:a3 $mol @atom:L 0.0 -0.16610379 1.0893417 0.44519456 - $atom:a4 $mol @atom:B 0.0 0.42244126 0.35006314 0.15979926 - $atom:a5 $mol @atom:L 0.0 1.2844393 0.55103218 0.64505356 - $atom:a6 $mol @atom:N 0.0 1.9703715 0.37775946 -0.05267634 - $atom:a7 $mol @atom:N 0.0 2.574926 -0.30399114 0.34330503 - $atom:a8 $mol @atom:N 0.0 2.029546 -1.1256647 0.19829852 - $atom:a9 $mol @atom:B 0.0 1.0936146 -0.76054936 0.1043528 - $atom:a10 $mol @atom:L 0.0 0.74888247 -0.81165991 1.0334863 - $atom:a11 $mol @atom:B 0.0 -0.069536333 -0.26815389 0.94356636 - $atom:a12 $mol @atom:L 0.0 -0.65671052 -0.522532 1.7113065 - $atom:a13 $mol @atom:N 0.0 -1.5278507 -0.10774689 1.4611921 - $atom:a14 $mol @atom:L 0.0 -2.1958878 -0.8403146 1.5521738 - $atom:a15 $mol @atom:N 0.0 -2.6058074 -0.86553455 0.64397232 - $atom:a16 $mol @atom:N 0.0 -1.8447588 -1.1286421 0.042924693 - $atom:a17 $mol @atom:N 0.0 -1.5328721 -0.28576244 -0.40564841 - $atom:a18 $mol @atom:B 0.0 -0.69593879 0.027664412 0.064884008 - $atom:a19 $mol @atom:B 0.0 0.0026517494 -0.66355162 -0.11470678 - $atom:a20 $mol @atom:L 0.0 -0.35479285 -1.2282381 -0.86455878 - $atom:a21 $mol @atom:L 0.0 -0.60202976 -0.47829758 -1.4411001 - $atom:a22 $mol @atom:B 0.0 -0.14616501 0.20157397 -0.87098365 - $atom:a23 $mol @atom:B 0.0 0.7755198 -0.14153019 -0.76838748 - $atom:a24 $mol @atom:L 0.0 1.2465693 0.19738595 -1.5794731 - $atom:a25 $mol @atom:L 0.0 0.77604792 1.0612244 -1.637442 - $atom:a26 $mol @atom:B 0.0 0.44801303 1.1110219 -0.6900789 - $atom:a27 $mol @atom:L 0.0 1.0908651 1.7386382 -0.24229241 - } - - # bond-ID bond-Type atom-ID atom-ID - - write("Data Bonds") { - $bond:b1 @bond:backbone $atom:a1 $atom:a2 - $bond:b2 @bond:backbone $atom:a2 $atom:a3 - $bond:b3 @bond:backbone $atom:a3 $atom:a4 - $bond:b4 @bond:backbone $atom:a4 $atom:a5 - $bond:b5 @bond:backbone $atom:a5 $atom:a6 - $bond:b6 @bond:backbone $atom:a6 $atom:a7 - $bond:b7 @bond:backbone $atom:a7 $atom:a8 - $bond:b8 @bond:backbone $atom:a8 $atom:a9 - $bond:b9 @bond:backbone $atom:a9 $atom:a10 - $bond:b10 @bond:backbone $atom:a10 $atom:a11 - $bond:b11 @bond:backbone $atom:a11 $atom:a12 - $bond:b12 @bond:backbone $atom:a12 $atom:a13 - $bond:b13 @bond:backbone $atom:a13 $atom:a14 - $bond:b14 @bond:backbone $atom:a14 $atom:a15 - $bond:b15 @bond:backbone $atom:a15 $atom:a16 - $bond:b16 @bond:backbone $atom:a16 $atom:a17 - $bond:b17 @bond:backbone $atom:a17 $atom:a18 - $bond:b18 @bond:backbone $atom:a18 $atom:a19 - $bond:b19 @bond:backbone $atom:a19 $atom:a20 - $bond:b20 @bond:backbone $atom:a20 $atom:a21 - $bond:b21 @bond:backbone $atom:a21 $atom:a22 - $bond:b22 @bond:backbone $atom:a22 $atom:a23 - $bond:b23 @bond:backbone $atom:a23 $atom:a24 - $bond:b24 @bond:backbone $atom:a24 $atom:a25 - $bond:b25 @bond:backbone $atom:a25 $atom:a26 - $bond:b26 @bond:backbone $atom:a26 $atom:a27 - } - - # (3-body) Angles are specified below - - # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. - # (These interactions are not determined by atom type.) - # - # Note that some quartets of atoms are listed because their - # potentials contain multiple terms in the Fourier expansion. - # (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!) - # - # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID - - write("Data Dihedrals") { - $dihedral:d1a @dihedral:beta1 $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d1b @dihedral:beta2 $atom:a1 $atom:a2 $atom:a3 $atom:a4 - $dihedral:d2a @dihedral:beta1 $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d2b @dihedral:beta2 $atom:a2 $atom:a3 $atom:a4 $atom:a5 - $dihedral:d3a @dihedral:beta1 $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d3b @dihedral:beta2 $atom:a3 $atom:a4 $atom:a5 $atom:a6 - $dihedral:d4a @dihedral:beta1 $atom:a4 $atom:a5 $atom:a6 $atom:a7 - $dihedral:d4b @dihedral:beta2 $atom:a4 $atom:a5 $atom:a6 $atom:a7 - $dihedral:d5 @dihedral:turn1 $atom:a5 $atom:a6 $atom:a7 $atom:a8 - $dihedral:d6 @dihedral:turn2 $atom:a6 $atom:a7 $atom:a8 $atom:a9 - $dihedral:d7 @dihedral:turn3 $atom:a7 $atom:a8 $atom:a9 $atom:a10 - $dihedral:d8a @dihedral:beta1 $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d8b @dihedral:beta2 $atom:a8 $atom:a9 $atom:a10 $atom:a11 - $dihedral:d9a @dihedral:beta1 $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d9b @dihedral:beta2 $atom:a9 $atom:a10 $atom:a11 $atom:a12 - $dihedral:d10a @dihedral:beta1 $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d10b @dihedral:beta2 $atom:a10 $atom:a11 $atom:a12 $atom:a13 - $dihedral:d11a @dihedral:beta1 $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d11b @dihedral:beta2 $atom:a11 $atom:a12 $atom:a13 $atom:a14 - $dihedral:d12a @dihedral:beta1 $atom:a12 $atom:a13 $atom:a14 $atom:a15 - $dihedral:d12b @dihedral:beta2 $atom:a12 $atom:a13 $atom:a14 $atom:a15 - $dihedral:d13 @dihedral:turn4 $atom:a13 $atom:a14 $atom:a15 $atom:a16 - $dihedral:d14 @dihedral:turn5 $atom:a14 $atom:a15 $atom:a16 $atom:a17 - $dihedral:d15a @dihedral:alpha1 $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d15b @dihedral:alpha2 $atom:a15 $atom:a16 $atom:a17 $atom:a18 - $dihedral:d16a @dihedral:alpha1 $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d16b @dihedral:alpha2 $atom:a16 $atom:a17 $atom:a18 $atom:a19 - $dihedral:d17a @dihedral:alpha1 $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d17b @dihedral:alpha2 $atom:a17 $atom:a18 $atom:a19 $atom:a20 - $dihedral:d18a @dihedral:alpha1 $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d18b @dihedral:alpha2 $atom:a18 $atom:a19 $atom:a20 $atom:a21 - $dihedral:d19a @dihedral:alpha1 $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d19b @dihedral:alpha2 $atom:a19 $atom:a20 $atom:a21 $atom:a22 - $dihedral:d20a @dihedral:alpha1 $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d20b @dihedral:alpha2 $atom:a20 $atom:a21 $atom:a22 $atom:a23 - $dihedral:d21a @dihedral:alpha1 $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d21b @dihedral:alpha2 $atom:a21 $atom:a22 $atom:a23 $atom:a24 - $dihedral:d22a @dihedral:alpha1 $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d22b @dihedral:alpha2 $atom:a22 $atom:a23 $atom:a24 $atom:a25 - $dihedral:d23a @dihedral:alpha1 $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d23b @dihedral:alpha2 $atom:a23 $atom:a24 $atom:a25 $atom:a26 - $dihedral:d24a @dihedral:alpha1 $atom:a24 $atom:a25 $atom:a26 $atom:a27 - $dihedral:d24b @dihedral:alpha2 $atom:a24 $atom:a25 $atom:a26 $atom:a27 - } - - # All consecutively bonded triplets of atoms same 3-body bond-angle - # interaction parameters. Of coarse, we could specify them all explicitly - # (as we did for the dihedrals above), but I wanted to show how to specify - # angles by atom type instead. (You can do this for dihedrals & impropers - # also.) - - # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # (The "*" is a wildcard character. I use "*" to denote any atom-type or - # bond-type which is defined within the current namespace: 1beadUnfrustrated) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 - pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 - pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 - } - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond-Type bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 100.0 1.0 - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # angle-Type anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 13.3333333333 105.0 - } - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - # dihedral_coeff dihedralType dihedralstylename K n d w - # ("w" is the weight for 1-4 pair interactions, which we set to 0) - - # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d - # parameters. I'm hoping this will be fixed eventually. - - write_once("In Settings") { - # Correct version: - #dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57.2957795 0.0 - # Replacing with - dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57 0.0 - # Correct version: - #dihedral_coeff @dihedral:alpha2 charmm 0.375 2 114.591559 0.0 - # Replacing with - dihedral_coeff @dihedral:alpha2 charmm 0.375 2 115 0.0 - dihedral_coeff @dihedral:beta1 charmm -1.5 1 180 0.0 - dihedral_coeff @dihedral:beta2 charmm 0.375 2 360 0.0 - dihedral_coeff @dihedral:turn1 charmm -3.0 1 90 0.0 - # Correct version: - # dihedral_coeff @dihedral:turn2 charmm -3.0 1 11.4591559 0.0 - # Replacing with - dihedral_coeff @dihedral:turn2 charmm -3.0 1 11 0.0 - dihedral_coeff @dihedral:turn3 charmm -3.0 1 -90 0.0 - dihedral_coeff @dihedral:turn4 charmm 0.0 1 0 0.0 - dihedral_coeff @dihedral:turn5 charmm 0.0 1 0 0.0 - } - - write_once("In Settings") { - # Optional: define the atoms in the "proteins" group - group proteins type @atom:B - group proteins type @atom:L - group proteins type @atom:N - } - - # LAMMPS has many available force field styles (and atom styles). - # Here, we pick the ones which work well for this molecular model: - - write_once("In Init") { - # --- Default options for the "1BeadUnfrustrated" protein model --- - # --- (These can be overridden later.) --- - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - -} # 1beadUnfrustrated - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt deleted file mode 100644 index cbc8fe217c..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt +++ /dev/null @@ -1,45 +0,0 @@ -import "1beadUnfrustrated.lt" - - -# Alternate starting conformation (same molecule): - - -1beadUnfolded inherits 1beadUnfrustrated { - - # This molecule "inherits" all of its features from "1beadUnfrustrated" - # Here we override the atomic positions with new coordinates: - - # AtomID MoleculeID AtomType Charge X Y Z - - write("Data Atoms") { - $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 - $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 - $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 - $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 - $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 - $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 - $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 - $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 - $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 - $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 - $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 - $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 - $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 - $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 - $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 - $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 - $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 - $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 - $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 - $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 - $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 - $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 - $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 - $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 - $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 - $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 - $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 - } - -} # 1beadUnfolded - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt deleted file mode 100644 index 5ebe6efb88..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt +++ /dev/null @@ -1,11 +0,0 @@ -import "1beadUnfrustrated_variants.lt" - - -protein = new 1beadUnfolded # (unfolded conformation, unfrustrated protein) - - -write_once("Data Boundary") { - 0.0 27.0 xlo xhi - 0.0 27.0 ylo yhi - 0.0 27.0 zlo zhi -} diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min deleted file mode 100644 index fce9843aa8..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt deleted file mode 100644 index a831a97b4a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt +++ /dev/null @@ -1,46 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. (Try using -# "run.in.min" and uncomment the read_restart command in this file below.) -# read_restart system_after_min.rst - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.025 -dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 0.39 0.39 1.0 48279 -fix fxnve all nve - -# Notes: -# The temperature is in reduced units and is set to 0.39 -# which is the folding temperature for the unfrustrated protein. -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, -# as it was in the paper. (Hopefully folding times should be similar.) -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 50 #(time interval for printing out "thermo" data) - -#restart 100000000 restart_nvt - -run 8000 - -write_restart system_after_nvt.rst - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README.TXT deleted file mode 100644 index eda6a1ca22..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README.TXT +++ /dev/null @@ -1,44 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. - -This is an example of a very simple coarse-grained protein. - -This example contains a 1-bead (C-alpha model) representation of the -"unfrustrated" 4-helix bundle model used in this paper: -G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) - -In this model, there are three atom-types (bead-types), H, L, and N -representing one amino-acid each. The "H" beads represent the hydrophobic -amino acids, and are attracted to eachother with a strength of "1.0" -(in dimensionless units of "epsilon"). The "L" and "N" atoms are -hydrophilic and purely repulsive, and only differ in their secondary-structure -propensity (ie their dihedral parameters). - -The dihedral-interaction is bi-stable with two deep local minima (corresponding -to helix-like and sheet-like secondary structure). You can adjust the bias -in favor of one minima or another by modifying the angle-shift parameter in -the appropriate "dihedral_coeff" command in the other .lt file. - -A definition for the 4-sheet beta-barell protein model is also included. -If you want to simulate that molecule instead, then edit the "system.lt" -file (in the "moltemplate_files" subdirectory), and replace this line: -prot = new 4HelixBundle - with -prot = new 4SheetBundle - -------------- -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_run.sh deleted file mode 100755 index 45bd2d451d..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# You would probably run lammps this way: -# -# lmp_ubuntu -i run.in.nvt - -# The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer -# to the input scripts & data files you created earlier when you ran moltemplate -# system.in.init, system.in.settings, system.data - - - - -# ----------------------------------- - - - -LAMMPS_COMMAND="lmp_ubuntu" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. - -# Run lammps using the following 3 commands: - -"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -"$LAMMPS_COMMAND" -i run.in.nvt # production run - -# Alternately, if you have MPI installed, try something like this: - -#NUMPROCS=4 -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) -#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_setup.sh deleted file mode 100755 index cb3196cf8a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -overlay-dihdedrals system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg deleted file mode 100644 index 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b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index de47509ed4..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,214 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD generated structure x-plor psf file - - 73 !NATOM - 1 1 1 1 0.000000 1.0000 0 - 2 1 1 1 0.000000 1.0000 0 - 3 1 2 2 0.000000 1.0000 0 - 4 1 2 2 0.000000 1.0000 0 - 5 1 1 1 0.000000 1.0000 0 - 6 1 1 1 0.000000 1.0000 0 - 7 1 2 2 0.000000 1.0000 0 - 8 1 2 2 0.000000 1.0000 0 - 9 1 1 1 0.000000 1.0000 0 - 10 1 1 1 0.000000 1.0000 0 - 11 1 2 2 0.000000 1.0000 0 - 12 1 2 2 0.000000 1.0000 0 - 13 1 1 1 0.000000 1.0000 0 - 14 1 1 1 0.000000 1.0000 0 - 15 1 2 2 0.000000 1.0000 0 - 16 1 2 2 0.000000 1.0000 0 - 17 1 1 1 0.000000 1.0000 0 - 18 1 1 1 0.000000 1.0000 0 - 19 1 2 2 0.000000 1.0000 0 - 20 1 2 2 0.000000 1.0000 0 - 21 1 1 1 0.000000 1.0000 0 - 22 1 1 1 0.000000 1.0000 0 - 23 1 2 2 0.000000 1.0000 0 - 24 1 2 2 0.000000 1.0000 0 - 25 1 1 1 0.000000 1.0000 0 - 26 1 1 1 0.000000 1.0000 0 - 27 1 2 2 0.000000 1.0000 0 - 28 1 2 2 0.000000 1.0000 0 - 29 1 1 1 0.000000 1.0000 0 - 30 1 1 1 0.000000 1.0000 0 - 31 1 2 2 0.000000 1.0000 0 - 32 1 2 2 0.000000 1.0000 0 - 33 1 1 1 0.000000 1.0000 0 - 34 1 1 1 0.000000 1.0000 0 - 35 1 2 2 0.000000 1.0000 0 - 36 1 2 2 0.000000 1.0000 0 - 37 1 1 1 0.000000 1.0000 0 - 38 1 1 1 0.000000 1.0000 0 - 39 1 2 2 0.000000 1.0000 0 - 40 1 2 2 0.000000 1.0000 0 - 41 1 1 1 0.000000 1.0000 0 - 42 1 1 1 0.000000 1.0000 0 - 43 1 2 2 0.000000 1.0000 0 - 44 1 2 2 0.000000 1.0000 0 - 45 1 1 1 0.000000 1.0000 0 - 46 1 1 1 0.000000 1.0000 0 - 47 1 2 2 0.000000 1.0000 0 - 48 1 2 2 0.000000 1.0000 0 - 49 1 1 1 0.000000 1.0000 0 - 50 1 1 1 0.000000 1.0000 0 - 51 1 2 2 0.000000 1.0000 0 - 52 1 2 2 0.000000 1.0000 0 - 53 1 1 1 0.000000 1.0000 0 - 54 1 1 1 0.000000 1.0000 0 - 55 1 2 2 0.000000 1.0000 0 - 56 1 2 2 0.000000 1.0000 0 - 57 1 1 1 0.000000 1.0000 0 - 58 1 1 1 0.000000 1.0000 0 - 59 1 2 2 0.000000 1.0000 0 - 60 1 2 2 0.000000 1.0000 0 - 61 1 1 1 0.000000 1.0000 0 - 62 1 1 1 0.000000 1.0000 0 - 63 1 2 2 0.000000 1.0000 0 - 64 1 2 2 0.000000 1.0000 0 - 65 1 3 3 0.000000 1.0000 0 - 66 1 3 3 0.000000 1.0000 0 - 67 1 3 3 0.000000 1.0000 0 - 68 1 3 3 0.000000 1.0000 0 - 69 1 3 3 0.000000 1.0000 0 - 70 1 3 3 0.000000 1.0000 0 - 71 1 3 3 0.000000 1.0000 0 - 72 1 3 3 0.000000 1.0000 0 - 73 1 3 3 0.000000 1.0000 0 - - 72 !NBOND: bonds - 1 2 2 3 3 4 4 5 - 5 6 6 7 7 8 8 9 - 9 10 10 11 11 12 12 13 - 13 14 14 15 15 16 16 65 - 17 18 17 70 18 19 19 20 - 20 21 21 22 22 23 23 24 - 24 25 25 26 26 27 27 28 - 28 29 29 30 30 31 31 32 - 32 67 33 34 33 68 34 35 - 35 36 36 37 37 38 38 39 - 39 40 40 41 41 42 42 43 - 43 44 44 45 45 46 46 47 - 47 48 48 71 49 50 50 51 - 51 52 52 53 53 54 54 55 - 55 56 56 57 57 58 58 59 - 59 60 60 61 61 62 62 63 - 63 64 64 73 65 66 66 67 - 68 69 69 70 71 72 72 73 - - 71 !NTHETA: angles - 16 65 66 32 67 66 48 71 72 - 64 73 72 2 3 4 3 4 5 - 6 7 8 7 8 9 10 11 12 - 11 12 13 14 15 16 18 19 20 - 19 20 21 22 23 24 23 24 25 - 26 27 28 27 28 29 30 31 32 - 34 35 36 35 36 37 38 39 40 - 39 40 41 42 43 44 43 44 45 - 46 47 48 50 51 52 51 52 53 - 54 55 56 55 56 57 58 59 60 - 59 60 61 62 63 64 15 16 65 - 31 32 67 47 48 71 63 64 73 - 34 33 68 18 17 70 1 2 3 - 4 5 6 5 6 7 8 9 10 - 9 10 11 12 13 14 13 14 15 - 17 18 19 20 21 22 21 22 23 - 24 25 26 25 26 27 28 29 30 - 29 30 31 33 34 35 36 37 38 - 37 38 39 40 41 42 41 42 43 - 44 45 46 45 46 47 49 50 51 - 52 53 54 53 54 55 56 57 58 - 57 58 59 60 61 62 61 62 63 - 17 70 69 33 68 69 65 66 67 - 68 69 70 71 72 73 - - 122 !NPHI: dihedrals - 4 5 6 7 8 9 10 11 - 12 13 14 15 20 21 22 23 - 24 25 26 27 28 29 30 31 - 36 37 38 39 40 41 42 43 - 44 45 46 47 52 53 54 55 - 56 57 58 59 60 61 62 63 - 2 3 4 5 6 7 8 9 - 10 11 12 13 18 19 20 21 - 22 23 24 25 26 27 28 29 - 34 35 36 37 38 39 40 41 - 42 43 44 45 50 51 52 53 - 54 55 56 57 58 59 60 61 - 3 4 5 6 1 2 3 4 - 7 8 9 10 5 6 7 8 - 11 12 13 14 9 10 11 12 - 13 14 15 16 19 20 21 22 - 17 18 19 20 23 24 25 26 - 21 22 23 24 27 28 29 30 - 25 26 27 28 29 30 31 32 - 35 36 37 38 33 34 35 36 - 39 40 41 42 37 38 39 40 - 43 44 45 46 41 42 43 44 - 45 46 47 48 51 52 53 54 - 49 50 51 52 55 56 57 58 - 53 54 55 56 59 60 61 62 - 57 58 59 60 61 62 63 64 - 4 5 6 7 8 9 10 11 - 12 13 14 15 20 21 22 23 - 24 25 26 27 28 29 30 31 - 36 37 38 39 40 41 42 43 - 44 45 46 47 52 53 54 55 - 56 57 58 59 60 61 62 63 - 2 3 4 5 6 7 8 9 - 10 11 12 13 18 19 20 21 - 22 23 24 25 26 27 28 29 - 34 35 36 37 38 39 40 41 - 42 43 44 45 50 51 52 53 - 54 55 56 57 58 59 60 61 - 3 4 5 6 1 2 3 4 - 7 8 9 10 5 6 7 8 - 11 12 13 14 9 10 11 12 - 13 14 15 16 19 20 21 22 - 17 18 19 20 23 24 25 26 - 21 22 23 24 27 28 29 30 - 25 26 27 28 29 30 31 32 - 35 36 37 38 33 34 35 36 - 39 40 41 42 37 38 39 40 - 43 44 45 46 41 42 43 44 - 45 46 47 48 51 52 53 54 - 49 50 51 52 55 56 57 58 - 53 54 55 56 59 60 61 62 - 57 58 59 60 61 62 63 64 - 68 69 70 17 33 68 69 70 - 65 66 67 32 16 65 66 67 - 71 72 73 64 48 71 72 73 - 34 33 68 69 18 17 70 69 - 68 33 34 35 70 17 18 19 - 15 16 65 66 31 32 67 66 - 47 48 71 72 63 64 73 72 - 14 15 16 65 30 31 32 67 - 46 47 48 71 62 63 64 73 - - 0 !NIMPHI: impropers - - - 0 !NDON: donors - - - 0 !NACC: acceptors - - - 0 !NNB - - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 - - 1 0 !NGRP - 0 0 0 - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 9b4ff25354..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,274 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - write_once("In Init") { - units lj - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4SheetBarrel { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, -6) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, -4.5) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - } - # Interactions between different atoms use "repulsive wins" mixing rules - - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # We use the same bond-angle forces whenever - # there are 3 consecutively-bonded atoms: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - - - # From the Bellesia et al 2010 paper: - # for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta)) - # for turns: U_{dih}(\phi) = 0.2*cos(3\phi) - # - # General formula used for "dihedral_style fourier": - # U_{dih}(\phi) = \Sum_{i=1}^m K_i [ 1.0 + cos(n_i \phi - d_i) ] - # - # Syntax: - # dihedralType dihedralstyle m K_1 n_1 d_1 K2 n_2 d_2 ... - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - } - # Note: This next rule is not needed: - # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - # (By reflection symmetry, it's equivalent to the rule above.) - # - # Note: The example in ../../membrane+protein/moltemplate_files/ - # demonstrates how to define dihedral angles for this model - # in an alternate way which might be easier to understand. - - - # --- Mass Units --- - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses (in reduced units): - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - } - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh deleted file mode 100755 index 852b9b76f2..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh +++ /dev/null @@ -1,13 +0,0 @@ -# run moltemplate this way - -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data -# which are needed by LAMMPS. - -# ------ Other versions: -------- -# -# If you are using the "other_versions/charmm/1beadProtSci2010.lt" file, -# then you must run moltemplate this way: -# -# moltemplate.sh -overlay-dihdedrals system.lt diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT deleted file mode 100644 index 82bc8c5c43..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT +++ /dev/null @@ -1,13 +0,0 @@ -This directory contains other versions of the same molecule -(with the same force-field), implemented in different ways. - -charmm/1beadProtSci2010.lt <-- This applies multiple "charmm" dihedral angle - forces to the same quartet of atoms to create - a Fourier series. (No packages needed.) - - NOTE: You must run moltemplate this way: - - moltemplate.sh -overlay-dihdedrals system.lt - -class2/1beadProtSci2010.lt <-- This uses the "class2" dihedral angles forces - (You must build LAMMPS with the CLASS2 package) diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt deleted file mode 100644 index d57186bee7..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt +++ /dev/null @@ -1,411 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# -# For portability, all definitions in this file are enclosed within -# the "1beadProtSci2010" namespace. To access them, put -# "using namespace 1beadProtSci2010" in your LT file. - -# Strategy: -# -#1) First I'll define some building blocks -# (short helices, sheets and turns of a predetermined length) -# -#2) Then I'll cut and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# -# Doing it this way is optional. It's simpler (but longer) to simply write -# out the entire sequence of all 73 atoms in a single "Data Atoms" section. -# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the -# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions -# manually (instead of inferring them from the atom type). If your protein -# has helices which are not identical, this would probably be easier. -# Use whichever style you prefer. -# -# -# Note that atom types, bond types, angle types, and dihedral types -# are shared between all molecules defined in the "1beadProtSci2010" family. -# (That's why there is a "../" in their path-names. Otherwise atom, bond, -# angle types, etc... are not shared between different molecules.) -# -# Confusing detail: -# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). -# These are represented by the "$mol" variable written next to each atom. -# Our protein has multiple subunits (in this case: helices, sheets, turns). -# Because we want the subunits to share the same molecule-ID counter we use -# "$mol:..." instead of "$mol" which tells moltemplate to search for the -# parent molecule's ID. This is optional. If it bothers you, just use "$mol" - - - -1beadProtSci2010 { - - write_once("In Init") { - # -- Default styles for "1beadProtSci2010" -- - units lj - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 4.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # ---- Building blocks: A16, B16, Turn3 ---- - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) - # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) - - # Note: In the paper, this is described as the "UA2" conformation - # (I played around with the angles until it looked "okay". This is not - # the minimum energy conformation. Further minimization is necessary.) - - # Now bond the pieces together. - # (Note: angle & dihedral interactions will be generated automatically.) - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # <-- create a variable for the parent's Molecule-ID - } - - 4SheetBundle { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) - # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses: - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - - } - - - - # -------------------------------------------------------------------- - # -- In this example, all force field parameters are stored in the -- - # -- file named "In Settings". They can also go in sections like -- - # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- - # -------------------------------------------------------------------- - - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 - } - # (Interactions between different atom types use "arithmetic" - # and "maxmax" ("repulsion-wins") mixing rules.) - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded - # together. We do this by to asking moltemplate to generate this - # 3-body interaction whenever 3 consecutively bonded atoms satisfy - # the following type requirement: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone * * * * * - } - - - - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - # dihedral_coeff dihedralType dihedralstylename K n d w - # ("w" is the weight for 1-4 pair interactions, which we set to 0) - - write_once("In Settings") { - dihedral_coeff @dihedral:turn charmm 0.2 3 0 0 - dihedral_coeff @dihedral:term3 charmm 1.2 3 0 0 - - dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65 0 - dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62 0 - dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60 0 - dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57 0 - dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55 0 - } - - #write_once("In Settings") { - # dihedral_coeff @dihedral:turn charmm 0.2 3 0.0 0 - # dihedral_coeff @dihedral:term3 charmm 1.2 3 0.0 0 - # dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65.0 0 - # dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62.5 0 - # dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60.0 0 - # dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57.5 0 - # dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55.5 0 - #} - - # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy - # the following type requirements: - - write_once("Data Dihedrals By Type") { - # The dihedral interaction between backbone atoms in the helix or sheet-like - # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi) - # where delta is a constant used to control the bias between helices/sheets. - # As of 2013-4-07, the "fourier", "table", "class2", and "charmm", - " dihedral_styles can implement this potential. - # However dihedral_style "charmm" can only handle one cosine term at a time. - # So we use two commands to create two dihedral interactions for the same - # set of of four atoms ("cos3" and "delta60_0"). (To allow the - # superposition of multiple dihedral interactions on the same atoms, - # be sure to run moltemplate with the "-overlay-dihdedrals" argument.) - # - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - @dihedral:term3 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - - @dihedral:term3 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - - @dihedral:term3 @atom:L @atom:H @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - - @dihedral:term3 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - - # Comment out the next 4 lines: (They are redundant with the lines above) - #@dihedral:term3 @atom:L @atom:L @atom:H @atom:H * * * - #@dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * - #@dihedral:term3 @atom:L @atom:H @atom:L @atom:H * * * - #@dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * - # (Redundant: The LLHH pattern is identical to HHLL after order reversal) - # (Redundant: The LHLH pattern is identical to HLHL after order reversal) - - # Right now the dihedral-angle settings are "unfrustrated", meaning that the - # peptide backbone is equally happy to adopt helical or sheet-like secondary - # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)). - # You can change that by changing "delta60_0" to one of the other choices. - - # Any dihedral interactions containing "N" atoms use the @dihedral:turn - # interaction (which is much weaker). - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - # Comment out the next 4 lines: (They are redundant with the lines above) - # @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * - # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt deleted file mode 100644 index a0e305f844..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt +++ /dev/null @@ -1,385 +0,0 @@ -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -# -# -# For portability, all definitions in this file are enclosed within -# the "1beadProtSci2010" namespace. To access them, put -# "using namespace 1beadProtSci2010" in your LT file. - -# Strategy: -# -#1) First I'll define some building blocks -# (short helices, sheets and turns of a predetermined length) -# -#2) Then I'll cut and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. -# -# Doing it this way is optional. It's simpler (but longer) to simply write -# out the entire sequence of all 73 atoms in a single "Data Atoms" section. -# (IE. Don't try to subdivide it.) It's also simpler to explicitly list the -# 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions -# manually (instead of inferring them from the atom type). If your protein -# has helices which are not identical, this would probably be easier. -# Use whichever style you prefer. -# -# -# Note that atom types, bond types, angle types, and dihedral types -# are shared between all molecules defined in the "1beadProtSci2010" family. -# (That's why there is a "../" in their path-names. Otherwise atom, bond, -# angle types, etc... are not shared between different molecules.) -# -# Confusing detail: -# Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). -# These are represented by the "$mol" variable written next to each atom. -# Our protein has multiple subunits (in this case: helices, sheets, turns). -# Because we want the subunits to share the same molecule-ID counter we use -# "$mol:..." instead of "$mol" which tells moltemplate to search for the -# parent molecule's ID. This is optional. If it bothers you, just use "$mol" - - - -1beadProtSci2010 { - - write_once("In Init") { - # -- Default styles for "1beadProtSci2010" -- - units lj - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid class2 - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 4.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - - # ---- Building blocks: A16, B16, Turn3 ---- - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 - $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 - $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 - $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 - $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 - $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 - $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 - $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 - $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 - $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 - $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 - $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 - $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 - $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 - $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 - $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 - $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 - $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 - $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 - $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 - $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 - $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 - $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 - $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 - $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 - $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 - $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 - $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 - $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 - $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 - $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 - $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 - $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # ----- Now build larger molecules using A16, B16 and T3 ------- - - 4HelixBundle { - - helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) - helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) - helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) - helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) - # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) - - # Note: In the paper, this is described as the "UA2" conformation - # (I played around with the angles until it looked "okay". This is not - # the minimum energy conformation. Further minimization is necessary.) - - # Now bond the pieces together. - # (Note: angle & dihedral interactions will be generated automatically.) - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # <-- create a variable for the parent's Molecule-ID - } - - 4SheetBundle { - - sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) - sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) - sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) - sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) - # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) - - turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # There are 3 atom types (referred to above as ../H, ../L, and ../N) - # Define their masses: - - write_once("Data Masses") { - @atom:H 1.0 - @atom:L 1.0 - @atom:N 1.0 - - } - - - - # -------------------------------------------------------------------- - # -- In this example, all force field parameters are stored in the -- - # -- file named "In Settings". They can also go in sections like -- - # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- - # -------------------------------------------------------------------- - - - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 0 0 0 0 - pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 - pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 - } - # (Interactions between different atom types use "arithmetic" - # and "maxmax" ("repulsion-wins") mixing rules.) - - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:backbone harmonic 66.6 1.0 - } - - - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 66.6 105.0 - } - - # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded - # together. We do this by to asking moltemplate to generate this - # 3-body interaction whenever 3 consecutively bonded atoms satisfy - # the following type requirement: - # - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone * * * * * - } - - - - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is: - # - - # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x)) (delta=60) - # (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120)) - # and 1.2*cos(3x) = -1.2*cos(3x-180) - # and 0.2*cos(x) = -0.2*cos(x - 180) - # This way, the energies match exactly with the implementation using charmm dihedrals.) - # - # dihedralType dihedralstylename K1 phi1 K2 phi2 K3 phi3 - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 class2 1.2 120.0 0 0 1.2 180.0 - dihedral_coeff @dihedral:turn class2 0 0 0 0 0.2 180.0 - - # All of the cross-terms (for the class2 force-field) are zero (see docs): - dihedral_coeff @dihedral:delta60_0 class2 mbt 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 ebt 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 at 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 aat 0 0 0 - dihedral_coeff @dihedral:delta60_0 class2 bb13 0 0 0 - dihedral_coeff @dihedral:turn class2 mbt 0 0 0 0 - dihedral_coeff @dihedral:turn class2 ebt 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:turn class2 at 0 0 0 0 0 0 0 0 - dihedral_coeff @dihedral:turn class2 aat 0 0 0 - dihedral_coeff @dihedral:turn class2 bb13 0 0 0 - } - - # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy - # the following type requirements: - - write_once("Data Dihedrals By Type") { - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * - @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * - @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * - - @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * - @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - - #### Comment out the next 6 lines: (They are redundant with the lines above) - ## @dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * - ## @dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * - ## @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * - ## @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * - ################################################################### - } - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt deleted file mode 100644 index 6300c4ce3f..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt +++ /dev/null @@ -1,12 +0,0 @@ -import "1beadProtSci2010.lt" - -using namespace 1beadProtSci2010 - -prot = new 4HelixBundle - -write_once("Data Boundary") { - 0 100 xlo xhi - 0 100 ylo yhi - 0 100 zlo zhi -} - diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.min deleted file mode 100644 index fce9843aa8..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.min +++ /dev/null @@ -1,19 +0,0 @@ -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -minimize 1.0e-5 1.0e-7 500 2000 - -write_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.nvt deleted file mode 100644 index f1a7aa6540..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/protein_folding_examples/1beadProtSci2010/run.in.nvt +++ /dev/null @@ -1,44 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. (Try using -# "run.in.min" and uncomment the read_restart command in this file below.) -# read_restart system_after_min.rst - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.008 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 0.4 0.4 1.0 48279 -fix fxnve all nve - -# Notes: -# The temperature is in reduced units and is set to 0.4. -# The inverse-damping-rate "damp" (which has units of time) is set to 1.0. -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 500 #(time interval for printing out "thermo" data) - -restart 10000000 restart_nvt - -run 1000000 - -write_restart system_after_nvt.rst - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README.TXT b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README.TXT deleted file mode 100644 index 305d00d636..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README.TXT +++ /dev/null @@ -1,114 +0,0 @@ - This example shows how to build a multicomponent spherical vesicle. - The lipid bilayer is composed of two different lipids (DPPC and DLPC). - The vesicle also contains trans-membrane protein inclusions. - - The coordinates for the vesicle are constructed by PACKMOL (see below). - - The DPPC lipid model is described here: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) - (The DLPC model is a truncated version of DPPC. Modifications discussed below.) - The protein model is described here: - G. Bellesia, AI Jewett, and J-E Shea, - Protein Science, Vol19 141-154 (2010) - ---- PREREQUISITES: --- - -1) This example requires PACKMOL. You can download PACKMOL here: - - http://www.ime.unicamp.br/~martinez/packmol/ - - (Moltemplate does not come with an easy way to generate spherically-symmetric - structures, so I used the PACKMOL program to move the molecules into position.) - -2) This example requires the "dihedral_style fourier", which is currently -in the USER-MISC package. Build LAMMPS with this package enabled using - make yes-user-misc -before compiling LAMMPS. -(See http://lammps.sandia.gov/doc/Section_start.html#start_3 for details.) - -3) This example may require additional features to be added to LAMMPS. -If LAMMPS complains about an "Invalid pair_style", then - a) download the "additional_lammps_code" from - http://moltemplate.org (upper-left corner menu) - b) unpack it - c) copy the .cpp and .h files to the src folding of your lammps installation. - d) (re)compile LAMMPS. - ------- Details ------- - -This example contains a coarse-grained model of a 4-helix bundle protein -inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). - - -- Protein Model: -- - -The coarse-grained protein is described in: - G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) -Here we use the "AUF2" model described in that paper. -(The hydrophobic beads face outwards.) - - -- Memebrane Model: -- - -The DPPC lipid bilayer described in: - G. Brannigan, P.F. Philips, and F.L.H. Brown, - Physical Review E, Vol 72, 011915 (2005) -and: - M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown - J. Chem. Phys. 135, 244701 (2011) - -As in Watson(JCP 2011), rigid bond-length constraints -have been replaced by harmonic bonds. - -A truncated version of this lipid (named "DLPC") has also been added. -The bending stiffness of each lipid has been increased to compensate -for the additional disorder resulting from mixing two different types -of lipids together. (Otherwise pores appear.) -Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models -have not been carefully parameterized to reproduce the correct behavior in -a lipid bilayer mixture. - - -- Interactions between the proteins and lipids -- - -This is discussed in the "system.lt" file. - ---- Building the files necessary to run a simulation in LAMMPS --- - -step 1) Run PACKMOL - - Type these commands into the shell. - (Each command could take several hours.) - -cd packmol_files - packmol < step1_proteins.inp # This step determines the protein's location - packmol < step2_innerlayer.inp # this step builds the inner monolayer - packmol < step3_outerlayer.inp # this step builds the outer monolayer -cd .. - -step 2) Run MOLTEMPLATE - Type these commands into the shell. - (This could take up to 10 minutes.) - -cd moltemplate_files - moltemplate.sh system.lt -xyz ../system.xyz - mv -f system.in* system.data ../ - cp -f table_int.dat ../ -cd .. - ---- Running LAMMPS --- - -step3) Run LAMMPS: - Type these commands into the shell. - (This could take days.) - -lmp_linux -i run.in.min # Minimize the system (important, and very slow) - -lmp_linux -i run.in.nvt # Run a simulation at constant volume - -If you have compiled the MPI version of lammps, you can run lammps in parallel: - -mpirun -np 4 lmp_linux -i run.in.min - or -mpirun -np 4 lmp_linux -i run.in.nvt - -(Assuming you have 4 cores, for example.) - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_run.sh deleted file mode 100755 index 99f39891e4..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_run.sh +++ /dev/null @@ -1,24 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with MOLTEMPLATE and PACKMOL: -# system.in.init, system.in.settings, system.in.coords, system.data, -# and table_int.dat -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - -lmp_linux -i run.in.min # Minimize the system (important, and very slow) - -lmp_linux -i run.in.nvt # Run a simulation at constant volume - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.min -#or -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_setup.sh deleted file mode 100755 index 1ab21eb3ec..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_setup.sh +++ /dev/null @@ -1,50 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -# First, generate the coordinates (the "system.xyz" file) this way -# (This can be a very slow process.) -cd packmol_files - - # You must run each packmol commend one after the other - # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding - # "inp" file. This should not happen. You can also usually interrupt - # packmol after 30 minutes, and the solution at that point should be good - # enough for use. - packmol < step1_proteins.inp # This step determines the protein's location - # It takes ~20 minutes (on an intel i7) - packmol < step2_innerlayer.inp # this step builds the inner monolayer - # It takes ~90 minutes - packmol < step3_outerlayer.inp # this step builds the outer monolayer - # It takes ~4 hours - - # Running these three commands will probably take about an hour. - # (It depends on how uniformly you need the packing to be.) - - mv -f step3_outerlayer.xyz ../system.xyz -cd .. - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -xyz ../system.xyz system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # The "table_int.dat" file contains tabular data for the lipid INT-INT atom - # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, - # so I might look for a way to get rid of it later.) - cp -f table_int.dat ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg deleted file mode 100644 index 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zd!}Tnm}#xnNQ;(%0$WJ~-|`G*j)N*)vlWPMXoB_>U~Tu1VIEb3dL{as=O*k~l*4Vh z>xT_iMBxdB&Sz0`gDUI_QlM?(;&98TM1q+}nIio-@+uSzW{@T!&xWucG*b&~FNkCO zA65V&L+vsymz*&u?@By0KJI;bEhTp#{@ z1cVdLHzIK3=Uu{A&hVgE2m?MDGN!3XeqUIK0JN|f`kpXs#54sS9Fk5%%Vm;7cX--V ugdOinm*TiE=?$GMe@-#76qj?;)(9XVvW!~7Aw_55puwOQG=KE}0RP!^fmWaZ diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index d2aa805a5b..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt +++ /dev/null @@ -1,233 +0,0 @@ -# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle (or a 4-strand beta-barrel). -# This approach is optional. If your protein has helices which are not -# identical, you should probably just include all 4 helices in a single -# "Data Atoms" section and don't try to subdivide the protein into pieces.) - - - -1beadProtSci2010 { # <-- enclose definitions in a namespace for portability - - # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) - - A16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 - $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 - $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 - $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 - $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 - $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 - $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 - $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 - $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 - $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 - $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 - $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 - $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 - $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 - $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 - $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # A16 - - - T3 { # T3 is a "turn" region consisting of 3 beads - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 - $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 - $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - } - - } # T3 - - - # ----- Now build a larger molecule using A16 and T3 ------- - - # Create a 4-Helix bundle. - # In this version, the hydrophobic beads are poing outward. - # I oriented them this way because I want to place this protein in a membrane. - # (There is another file in this directory containing alternate version - # of this same molecule with the hydrophobic beads pointing inward.) - - 4HelixInsideOut { - helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) - - turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) - turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) - turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOut - - - # -------- Minor coordinates adjustment: ----------- - - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=5.5 Angstroms. 5.5/6 = 0.916667) - - 4HelixInsideOut.scale(0.9166666666666666) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - - - # -------------- Force-Field Parameters ------------ - - # Units and force-field styles for this protein model - # (These can be overridden later.) - - write_once("In Init") { - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) - } - - # --- Distance Units --- - # In this version of the model, sigma (the bond-length - # and particle diameter) is rounded to 5.5 Angstroms. - # - # --- Energy & Temperature Units --- - # In this protein model, "epsilon" represents the free energy - # bonus for bringing two hydrophobic amino acids together. - # Here I choose to set epsilon to 1.806551818181818 kCal/mole. - # This value was chosen so that a temperature of 300 Kelvin lies at - # 0.33 epsilon, which is the unfolding temperature of the marginally stable - # "ASF1" protein model from the Bellesia et al 2010 paper. - # This choice insures that both the "ASF1" model from that paper, - # as well as the much more stable "AUF2" protein we use here (which - # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, - # in the bulk at least. (However it's not clear that these energy - # parameters will work well for a protein in membrane. Perhaps I'll - # run some tests and fine tune these parameters for this scenario.) - - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) - # - # i j pairstylename eps sig K L - # - write_once("In Settings") { - pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1 - pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 5.5 1 0 - pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 0 - } - - # The exact value of the bond_coeff does not matter too much as long as - # it is "stiff enough". Here I use a softer bond spring than the one - # used in the paper so that I can increase the time step. - # I also use a relatively soft spring to constrain the bond angles. - - # bond_coeff bondType bondstylename k r0 - - write_once("In Settings") { - bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 5.5 - } - - - # angleType atomtypes1 2 3 bondtypes1 2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* - } - - # angle_coeff angleType anglestylename k theta0 - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 100.0 105.0 - } - - - # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 - - write_once("Data Dihedrals By Type") { - # For a chain of sH and sL atoms, use the @dihedral:delta65_0 - # parameters. (This corresponds to the "AUF2" model from the - # Bellesia et. al 2010 paper.) - - @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * - - # If "tN" (turn) atoms are present, use the @dihedral:turn parameters - - @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * - } - - write_once("In Settings") { - dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 - dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 - dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 - # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. - } - - - # --- Mass Units --- - # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): - write_once("Data Masses") { - @atom:1beadProtSci2010/sH 100.0 - @atom:1beadProtSci2010/sL 100.0 - @atom:1beadProtSci2010/tN 100.0 - } - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index e6e6bced70..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt +++ /dev/null @@ -1,225 +0,0 @@ -### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## -### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## -# -# This file defines a family of coarse-grained protein models used in: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# -# Strategy: -# -#1) First I'll define some building blocks (A16, B16, T3) -# which are helices, sheets and turns of a predetermined length) - -import "1beadProtSci2010.lt" - -# We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below -# -#2) Then I'll copy and paste them together to build -# a 4-helix bundle or a 4-strand beta-barrel. - - -1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier - # This way we don't have to start from scratch. We can - # use all the atom types and angle settings defined earlier - - # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) - - B16 { - - # AtomID MoleculeID AtomType Charge X Y Z - - write('Data Atoms') { - $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 - $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 - $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 - $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 - $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 - $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 - $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 - $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 - $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 - $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 - $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 - $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 - $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 - $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 - $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 - $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 - } - - write('Data Bonds') { - $bond:b1 @bond:../backbone $atom:a1 $atom:a2 - $bond:b2 @bond:../backbone $atom:a2 $atom:a3 - $bond:b3 @bond:../backbone $atom:a3 $atom:a4 - $bond:b4 @bond:../backbone $atom:a4 $atom:a5 - $bond:b5 @bond:../backbone $atom:a5 $atom:a6 - $bond:b6 @bond:../backbone $atom:a6 $atom:a7 - $bond:b7 @bond:../backbone $atom:a7 $atom:a8 - $bond:b8 @bond:../backbone $atom:a8 $atom:a9 - $bond:b9 @bond:../backbone $atom:a9 $atom:a10 - $bond:b10 @bond:../backbone $atom:a10 $atom:a11 - $bond:b11 @bond:../backbone $atom:a11 $atom:a12 - $bond:b12 @bond:../backbone $atom:a12 $atom:a13 - $bond:b13 @bond:../backbone $atom:a13 $atom:a14 - $bond:b14 @bond:../backbone $atom:a14 $atom:a15 - $bond:b15 @bond:../backbone $atom:a15 $atom:a16 - } - - } # B16 - - # ----- Now build larger molecules using B16 and T3 ------- - - - 4SheetBarrel { - sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) - sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) - sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) - sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) - turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) - turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # Below I define several alternate conformations of the"4HelixBundleInsideOut" - # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. - - 4HelixBundle { - helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) - helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) - helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) - helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - - turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) - turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) - turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) - - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixBundle - - - - - # --- alternate conformations (same molecule) ---- - - # In the following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixBundleLoose { - - helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) - turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) - turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - } - - - # In following version, the helices are oriented in a similar way, - # but they are separated a little further away from eachother. - - 4HelixInsideOutLoose { - helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) - helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) - helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) - helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) - turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) - turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixInsideOutLoose - - - - - # In the following version, the 4 helices are arranged next to each other, - # side-by-side, in a planar conformation (instead of a compact bundle). - - 4HelixPlanar { - helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) - helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) - helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) - helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) - - turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) - turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) - turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) - - write('Data Bonds') { - $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 - $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 - $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 - $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 - $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 - $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 - } - create_var { $mol } # molecule ID number shared by all atoms in this protein - - } # 4HelixPlanar - - - # -------- Minor coordinates adjustment: ----------- - # Those coordinates in the commands above are a little too large. - # To make it easier to type them in, I was using sigma=6.0 Angstroms. - # Instead, here I'll try using sigma=5.5 Angstroms. 5.5/6 = 0.916667) - - 4SheetBarrel.scale(0.9166666666666666) - 4HelixBundle.scale(0.9166666666666666) - 4HelixBundleLoose.scale(0.9166666666666666) - 4HelixInsideOutLoose.scale(0.9166666666666666) - 4HelixPlanar.scale(0.9166666666666666) - - # Note: "scale()" only effects the initial coordinates of - # the molecule, not the force field parameters. - # (If you plan to minimize the molecule, you don't need to - # be so careful about the initial coordinates. In that case, - # you don't have worry about "scale()". Feel free to remove.) - - -} # 1beadProtSci2010 (namespace) - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 3b39048f7e..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,198 +0,0 @@ -# Note: -# -# This example may require additional features to be added to LAMMPS. If -# LAMMPS complains about an "Invalid pair_style", then download copy the -# "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS -# "src" directory and recompile LAMMPS. -# -# -------- Description -------- -# -# This example contains an implementation of the DPPC lipid bilayer described in -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# and: -# M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown -# J. Chem. Phys. 135, 244701 (2011) -# -# As in Watson(JCP 2011), rigid bond-length constraints have been replaced -# by harmonic bonds. -# -# A truncated version of this lipid (named "DLPC") has also been added. -# Unlike the original "DPPC" molecule model, "DLPC" has not been carefully -# parameterized to reproduce the correct behavior in a lipid bilayer mixture. -# -# Units: -# -# The "epsilon" parameter in their model is approximately 2.75 kJ/mole -# ( = 0.657265774378585 kCal/mole, using 1kCal=4.184kJ) -# The "sigma" parameter corresponds to 7.5 angstroms. - - -CGLipidBr2005 { - - - write_once("In Init") { - # -- Default styles for "CGLipidBr2005" -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - - #angle_style hybrid cosine/delta # <- used in the original article - angle_style hybrid harmonic # <- prevents unphysical acute angle turns - # Explanation: - # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - # angle_style harmonic: U(theta) = k*(theta-theta0)^2 - - dihedral_style none - improper_style none - pair_style hybrid table linear 1130 & - lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - - neighbor 2.0 multi # <- perhaps unnecessary - communicate multi # <- perhaps unnecessary - } - - - DPPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 - $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - $bond:b4 @bond:../backbone $atom:t2 $atom:t3 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 - } - - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - - } #DPPC - - - DLPC { - write("Data Atoms") { - $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom - $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 - $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 - $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 - } - write("Data Bonds") { - $bond:b1 @bond:../backbone $atom:h $atom:i - $bond:b2 @bond:../backbone $atom:i $atom:t1 - $bond:b3 @bond:../backbone $atom:t1 $atom:t2 - } - write("Data Angles") { - $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 - $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 - } - # Define properties of the local (lipid-specific) atom:head type atom: - write_once("Data Masses") { - @atom:head 200.0 - } - write_once("In Settings") { - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - } - } #DLPC - - - # Particles and properties shared by all lipid types: - - write_once("Data Masses") { - @atom:int 200.0 - @atom:tail 200.0 - @atom:head 200.0 #<- Default head type. We may override it later. - } - - write_once("In Settings") { - # -- Default settings/parameters for "CGLipidBr2005" -- - # (Hybrid bond & angle styles were used for portability.) - - # As in Watson(JCP 2011), rigid bond-length constraints - # have been replaced by harmonic bonds. - # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. - bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 - } - - write_once("In Settings") { - # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) - #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps - # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 - angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps - } - # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper - # to attempt to compensate for the fact that here we are using a lipid - # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal - # of disorder into the bilayer which would not be present in a DPPC bilayer. - # This causes pores to form. Increasing the angle stiffness prevents this.) - - write_once("In Settings") { - - # The interaction of "atom:int" with other "atom:int" atoms is given by - # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at - # r=3*sigma. This was implemented using pair_style table. - # Unfortunately, mixing lj/charmm and "table" pair styles in the same - # simulation is very inneficient. - - pair_coeff @atom:int @atom:int table table_int.dat INT - - # The interaction of tail beads with eachother is given by the formula below - # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: - # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), - pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # The interaction of head beads which all other beads is given by: - # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6), - - pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - - } # write_once("In Settings") - - # Note: I divided epsilon by 4 to get "0.1643" because we are using the - # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) - # (The "es4k4l" coeffstyle is the default.) Using this convention makes it - # easier to mix this coarse-grained lipid model with other molecular models. - - - -} # CGLipidBr2005 - - - - - - - - -# Note: This example has not been optimized for speed. -# -# Unfortunately, using both lj/charmm and "table" pair styles in the same -# simulation seems to be very inneficient. (The simulation is twice as slow -# as using only the "lj/charmm" pair styles for every pairwise interaction, -# ...and about 25% slower than using "table" for every pairwise interaction. -# However the lennard-jones pair styles support mixing, so we use them to -# make it easier to run these molecules with other molecules which don't use -# pair_table. I felt that portability was worth the extra 25% slow down.) - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh deleted file mode 100755 index df70396a78..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh +++ /dev/null @@ -1,22 +0,0 @@ -# This example shows how to build a multicomponent spherical vesicle. -# The lipid bilayer is composed of two different lipids (DPPC and DLPC), -# The vesicle contains 120 trans-membrane protein inclusions. -# -# ---------------- Prerequisites: ------------------ -# You must run packmol to generate the coordinates beforehand. -# Afterwards, move and rename the final coordinate file to "../system.xyz" -# To do this, check the README.sh file in the ../packmol_files directory. -# (or follow these instructions below) -# -# cd ../packmol_files -# packmol < step1_proteins.inp -# packmol < step2_innerlayer.inp -# packmol < step3_outerlayer.inp -# cp step3_outerlayer.xyz ../system.xyz -# -# These steps could take a few hours. -# -# --- After you have done that, you can run moltemplate using this command: --- - -moltemplate.sh -xyz ../system.xyz system.lt - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py +++ /dev/null @@ -1,29 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -rcut = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) - F_r = F(r, epsilon, sigma) - if r > rcut: - U_r = 0.0 - F_r = 0.0 - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py +++ /dev/null @@ -1,70 +0,0 @@ -#!/usr/bin/env python - -# Calculate a table of pairwise energies and forces between "INT" atoms -# in the lipid membrane model described in -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) -# I realized later this is not what we want because although energy is conserved -# all enrgies are shifted with respect to energies used in the Brannigan paper -# (by 0.27 kCal/mole) and the later Watson JCP 2011 paper (by 0.224 kCal/mole). -# (So don't use this.) - -# Calculate and print a - -def S(r, rc1, rc2, derivative=False): - """ - Calculate the switching function S(r) which decays continuously - between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): - S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 - I'm using the same smoothing/switching cutoff function used by the CHARMM - force-fields. (I'm even using the same code to implement it, taken - from lammps charmm/coul/charmm pair style, rewritten in python.) - - """ - assert(rc2>rc1) - rsq = r*r - rc1sq = rc1*rc1 - rc2sq = rc2*rc2 - denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* - (rc2sq-rc1sq)* - (rc2sq-rc1sq))) - if rsq > rc2sq: - return 0.0 - elif rsq < rc1sq: - if derivative: - return 0.0 - else: - return 1.0 - else: - rc2sq_minus_rsq = (rc2sq - rsq) - rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq - if derivative: - return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) - else: - return (rc2sq_minus_rsq_sq * - (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) - - -def U(r, eps, sigma): - return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) - -def F(r, eps, sigma): - return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) - -epsilon = 2.75/4.184 # kCal/mole -sigma = 7.5 -Rmin = 0.02 -Rmax = 22.6 -Rc1 = 22.0 -Rc2 = 22.5 -N = 1130 - -for i in range(0,N): - r = Rmin + i*(Rmax-Rmin)/(N-1) - U_r = U(r, epsilon, sigma) - F_r = F(r, epsilon, sigma) - # Multiply U(r) & F(r) by the smoothing/switch function - U_r = U_r * S(r, Rc1, Rc2) - F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) - print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt deleted file mode 100644 index 98213116d8..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt +++ /dev/null @@ -1,192 +0,0 @@ -# Description: -# -# This example shows how to build a multicomponent spherical vesicle. -# The lipid bilayer is composed of two different lipids (DPPC and DLPC), -# The vesicle contains 120 trans-membrane protein inclusions. -# -# The DPPC lipid model is described here: -# G. Brannigan, P.F. Philips, and F.L.H. Brown, -# Physical Review E, Vol 72, 011915 (2005) -# The protein model is described here: -# G. Bellesia, AI Jewett, and J-E Shea, -# Protein Science, Vol19 141-154 (2010) -# The new DLPC model is a truncated version of DPPC, -# (Its behaviour has not been rigorously tested.) -# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to -# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 -# -# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below) -# -# NOTE: -# This example may require additional features to be added to LAMMPS. -# If LAMMPS complains about an "Invalid pair_style", then copy the code -# in the "additional_lammps_code" directory into your LAMMPS "src" directory -# and recompile LAMMPS. - -# First, load the definitions of the molecules we will need: - -import "CGLipidBr2005.lt" -using namespace CGLipidBr2005 - -import "1beadProtSci2010.lt" -using namespace 1beadProtSci2010 - -# PREREQUISITES: -# Coordinates for the molecules in this example are loaded from an .XYZ file -# created by PACKMOL. This must be done in advance. (See ../packmol_files/) -# -# The XYZ file was created by PACKMOL in 3 steps: -# (Add the proteins, then pack lipids in the inner & outer layers around them.) -# -# step1) Creae 120 proteins. Distribute them on the surface of the sphere. -# -# step2) Keeping the coordinates from step1 fixed, -# a) first we add 9500 DPPC lipids to the inner monolayer -# b) then we add 9500 DLPC lipids to the inner monolayer -# -# step3) Keeping the coordinates from steps 1 and 2 fixed, -# a) first we add 12500 DPPC lipids to the outer monolayer -# b) then we add 12500 DLPC lipids to the outer monolayer -# -# The order that molecules are created in moltemplate should match the order -# they appear in the final XYZ file created by PACKMOL. (See above.) -# Consequently I instantiate the molecules in the same order here: - - -# Step 1) ---- protein inclusions ---- - -proteins = new 4HelixInsideOut [120] - -# Step 2a) ---- inner monolayer ---- -dppc_in = new DPPC [9500] -# Step 2b) -dlpc_in = new DLPC [9500] - -# Step 3a) ---- outer monolayer ---- -dppc_out = new DPPC [12500] -# Step 3b) -dlpc_out = new DLPC [12500] - - - -# ------------------ boundary conditions -------------------- - -write_once("Data Boundary") { - -500.0 500.0 xlo xhi - -500.0 500.0 ylo yhi - -500.0 500.0 zlo zhi -} - - -write_once("In Settings") { - - # ----------------------------------------------------------- - # -------- interactions between protein and lipids ---------- - # ----------------------------------------------------------- - - # Interactions between the protein and lipid atoms are usually - # determined by mixing rules. (However this is not possible some - # for atoms, such as the "int" atoms in the lipid model which - # interact using -1/r^2 attraction.) Mixing rules do not make - # sense for these atoms so we must explicitly define their - # interaction with all other atoms. - - # We want the hydrophobic interactions between hydrophobic residues in - # the protein and beads the interior of the lipid to be energetically - # similar to the attractive interactions between the lipid tails. - # - # Note: I made the width of the outward-facing protein beads slightly larger - # ("12.5") whenever they interact with the "tail" beads in each lipid - # (in order to make the protein wider there). - # This hopefully relieves some of the internal negative pressure in the center - # of the bilayer which can otherwise rip apart the protein or suck it into - # the bilaer. (This is a hack, and I'm not sure if it is necessary. - # For different protein or lipid models, you probably don't need this.) - # - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 12.5 0.4 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 - - # To help keep the protein from tilting 90 degrees and burying itself - # within the lipid bilayer, we make the turn regions at either - # end of the protein (strongly) attracted to the head groups - # of the lipid. (In reality, they would probably be attracted - # to the water as well.) - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1 - - # All other interactions between proteins and lipids are steric. - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - - - # ----------------------------------------------------------- - # -------- Modifications to the protein model: -------------- - # ----------------------------------------------------------- - # - # Turn off attraction between the hydrophobic "@atom:sH" beads: - # (These beads are located in the outside of a trans-membrane protein.) - - pair_coeff @atom:1beadProtSci2010/sH @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 5.5 1 0 - - # (Why: These beads are only attracted to - # each other in an aqueous environment) - - # ... and - # Turn ON attraction between the hydrophilic "@atom:sL" beads. - # (These beads are located in the interior of a trans-membrane protein.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 5.5 1 -1 - - # Why? - # In reality, polar groups in the interior of trans-membrane - # proteins do form hydrogen bonds with each other. This was - # absent from the original protein model because, in an aqueous - # environment, these groups preferentially interact with the water. - # - # Why is this necessary? - # Shouldn't attraction between lipid tails and the protein create - # an effective force which brings the hydrophilic beads together? - # (similar to the hydrophobic effect, but in reverse?). - # Answer: - # Unlike an aqueous environment (~zero pressure, or +1atm), there is - # a large negative pressure in the interior of some bilayer membrane - # models (such as this one). Without some kind of direct attraction - # between interior residues, the protein will get pulled apart. - # (Perhaps the attractive force I am using is too strong?) - -} - - -# Finally, we must combine the two force-field styles which were used for -# the coarse-grained lipid and protein. To do that, we write one last time -# to the "In Init" section. When reading the "Init" section LAMMPS will -# read these commands last and this will override any earlier settings. - -write_once("In Init") { - # -- These styles override earlier settings -- - units real - atom_style full - # (Hybrid force field styles were used for portability.) - bond_style hybrid harmonic - angle_style hybrid cosine/delta harmonic - dihedral_style hybrid fourier - improper_style none - pair_style hybrid table linear 1130 lj/charmm/coul/charmm/inter es4k4l 14.5 15 - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" - communicate multi -} - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat +++ /dev/null @@ -1,1139 +0,0 @@ -# Table for the INT-INT interaction from -# Brannigan et al, Phys Rev E, 72, 011915 (2005) -# This table contains -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) - -INT -N 1130 - -1 0.02 2.0331818401e+30 1.21990910406e+33 -2 0.04 4.9638228518e+26 1.48914685554e+29 -3 0.06 3.82579033251e+24 7.65158066501e+26 -4 0.08 1.21187081343e+23 1.81780622014e+25 -5 0.1 8.32791281704e+21 9.99349538045e+23 -6 0.12 9.34030842897e+20 9.34030842897e+22 -7 0.14 1.46892540453e+20 1.25907891817e+22 -8 0.16 2.95866897809e+19 2.21900173357e+21 -9 0.18 7.19889946863e+18 4.79926631242e+20 -10 0.2 2.0331818401e+18 1.21990910406e+20 -11 0.22 6.47834392264e+17 3.53364213962e+19 -12 0.24 2.28034873754e+17 1.14017436877e+19 -13 0.26 8.72681951932e+16 4.02776285507e+18 -14 0.28 3.58624366341e+16 1.53696157003e+18 -15 0.3 1.56704372019e+16 6.26817488078e+17 -16 0.32 7.2233129348e+15 2.70874235055e+17 -17 0.34 3.48970861422e+15 1.23166186384e+17 -18 0.36 1.75754381558e+15 5.85847938527e+16 -19 0.38 9.18613895646e+14 2.90088598625e+16 -20 0.4 4.96382285179e+14 1.48914685554e+16 -21 0.42 2.76404230108e+14 7.89726371739e+15 -22 0.44 1.58162693423e+14 4.31352800247e+15 -23 0.46 9.27773983256e+13 2.42027995633e+15 -24 0.48 5.56725765996e+13 1.391814415e+15 -25 0.5 3.41111308981e+13 8.18667141564e+14 -26 0.52 2.13057117167e+13 4.91670270393e+14 -27 0.54 1.35459994024e+13 3.0102220895e+14 -28 0.56 8.75547769351e+12 1.87617379153e+14 -29 0.58 5.74645813711e+12 1.18892237325e+14 -30 0.6 3.8257903322e+12 7.65158066491e+13 -31 0.62 2.58128463312e+12 4.99603477424e+13 -32 0.64 1.7635041342e+12 3.30657025205e+13 -33 0.66 1.21901470178e+12 2.21639036726e+13 -34 0.68 8.51979641904e+11 1.50349348607e+13 -35 0.7 6.0167184547e+11 1.0314374497e+13 -36 0.72 4.29087845387e+11 7.15146409276e+12 -37 0.74 3.08855637556e+11 5.00846980094e+12 -38 0.76 2.24270970425e+11 3.54112058818e+12 -39 0.78 1.64210505205e+11 2.52631546702e+12 -40 0.8 1.2118708117e+11 1.81780621971e+12 -41 0.82 90109367359.1 1.31867367068e+12 -42 0.84 67481501334.4 9.64021449503e+11 -43 0.86 50880896383.4 7.09965997788e+11 -44 0.88 38613938681.2 5.26553710913e+11 -45 0.9 29486692086.8 3.93155896009e+11 -46 0.92 22650731882.4 2.95444330322e+11 -47 0.94 17498544395.3 2.23385674464e+11 -48 0.96 13591937526.4 1.69899220331e+11 -49 0.98 10612635712.6 1.29950642555e+11 -50 1.0 8327912706.34 99934953582.6 -51 1.02 6566502316.69 77252969474.2 -52 1.04 5201589672.36 60018343356.8 -53 1.06 4138717434.11 46853405843.3 -54 1.08 3307128665.58 36745874940.0 -55 1.1 2653529579.27 28947596241.1 -56 1.12 2137567708.15 22902511945.9 -57 1.14 1728534024.3 18195095739.0 -58 1.16 1402943799.0 14513212422.1 -59 1.18 1142752163.37 11621209113.9 -60 1.2 934030766.093 9340308300.6 -61 1.22 765981286.774 7534242773.65 -62 1.24 630196371.787 6098675145.29 -63 1.26 520103253.414 4953364870.6 -64 1.28 430542934.103 4036340534.04 -65 1.3 357450462.101 3299543229.91 -66 1.32 297610947.802 2705554551.18 -67 1.34 248472587.186 2225128105.44 -68 1.36 208002782.573 1835319108.76 -69 1.38 174576985.011 1518061159.35 -70 1.4 146892484.084 1259078837.33 -71 1.42 123901294.937 1047053582.16 -72 1.44 104757721.536 872981382.419 -73 1.46 88777241.639 729676313.267 -74 1.48 75404158.02 611385405.387 -75 1.5 64186061.7033 513488820.507 -76 1.52 54753607.1486 432265633.695 -77 1.54 46804443.7318 364710253.134 -78 1.56 40090410.0598 308388060.159 -79 1.58 34407297.9713 261321529.95 -80 1.6 29586646.6744 221900119.2 -81 1.62 25489145.661 188808745.634 -82 1.64 21999316.2868 160970856.824 -83 1.66 19021212.5921 137502982.517 -84 1.68 16474936.8715 117678352.86 -85 1.7 14293808.3245 100897694.735 -86 1.72 12422056.6082 86665727.6626 -87 1.74 10812938.3788 74572197.8496 -88 1.76 9427195.57103 64276535.39 -89 1.78 8231790.46096 55495411.7777 -90 1.8 7198865.45512 47992625.088 -91 1.82 6304885.77339 41570857.9644 -92 1.84 5529931.32911 36064946.1544 -93 1.86 4857110.59557 31336368.341 -94 1.88 4272074.43377 27268725.7382 -95 1.9 3762612.01167 23764025.6584 -96 1.92 3318314.28383 20739619.609 -97 1.94 2930293.18879 18125675.4316 -98 1.96 2590946.89128 15863086.114 -99 1.98 2293763.15199 13901736.4186 -100 2.0 2033154.33079 12199063.3122 -101 2.02 1804318.68586 10718858.1296 -102 2.04 1603123.57305 9430268.02169 -103 2.06 1426006.91783 8306962.01537 -104 2.08 1269893.96121 7326433.30293 -105 2.1 1132126.79514 6469414.48445 -106 2.12 1010404.62602 5719386.63441 -107 2.14 902733.052344 5062166.44376 -108 2.16 807380.928986 4485558.44681 -109 2.18 722843.627253 3979061.59742 -110 2.2 647811.695319 3533621.30686 -111 2.22 581144.085827 3141419.57242 -112 2.24 521845.251959 2795697.07302 -113 2.26 469045.525153 2490602.13576 -114 2.28 421984.280794 2221062.32522 -115 2.3 379995.475978 1982675.10836 -116 2.32 342495.208369 1771614.62868 -117 2.34 308970.999537 1584552.10475 -118 2.36 278972.551763 1418587.76828 -119 2.38 252103.765513 1271192.59046 -120 2.4 228015.837009 1140158.32224 -121 2.42 206401.282366 1023554.60663 -122 2.44 186988.75765 919692.114521 -123 2.46 169538.563484 827090.818108 -124 2.48 153838.739168 744452.651831 -125 2.5 139701.665073 670637.92543 -126 2.52 126961.103835 604644.949624 -127 2.54 115469.620781 545592.416037 -128 2.56 105096.332511 492704.141327 -129 2.58 95724.9397832 445295.843157 -130 2.6 87252.0069441 402763.664479 -131 2.62 79585.4554502 364574.203947 -132 2.64 72643.2434671 330255.845328 -133 2.66 66352.2073932 299391.208536 -134 2.68 60647.0444312 271610.570248 -135 2.7 55469.4181565 246586.123584 -136 2.72 50767.1714483 224026.964698 -137 2.74 46493.633237 203674.709811 -138 2.76 42607.0073083 185299.659567 -139 2.78 39069.8329526 168697.439095 -140 2.8 35848.5085794 153686.051901 -141 2.82 32912.8705664 140103.294183 -142 2.84 30235.8206098 127804.483324 -143 2.86 27792.9956998 116660.460548 -144 2.88 25562.4755962 106555.833042 -145 2.9 23524.5233195 97387.4254387 -146 2.92 21661.3547409 89062.9145204 -147 2.94 19956.9338374 81499.6244039 -148 2.96 18396.7906059 74623.4624292 -149 2.98 16967.8589974 68367.9785194 -150 3.0 15658.3325568 62673.5329856 -151 3.02 14457.5357325 57486.5596649 -152 3.04 13355.809067 52758.912937 -153 3.06 12344.4066925 48447.2886046 -154 3.08 11415.4047444 44512.7098736 -155 3.1 10561.6194689 40920.0707567 -156 3.12 9776.5339459 37637.7301715 -157 3.14 9054.23247117 34637.1508274 -158 3.16 8389.34175838 31892.5777179 -159 3.18 7776.97821258 29380.7516608 -160 3.2 7212.7006167 27080.6538766 -161 3.22 6692.4676457 24973.2780793 -162 3.24 6212.59969004 23041.4269669 -163 3.26 5769.74452856 21269.5303734 -164 3.28 5360.84644195 19643.4826615 -165 3.3 4983.1184041 18150.4972204 -166 3.32 4634.01702836 16778.97618 -167 3.34 4311.21998136 15518.393672 -168 3.36 4012.60560869 14359.191159 -169 3.38 3736.23454428 13292.6835236 -170 3.4 3480.33310029 12310.9747549 -171 3.42 3243.27825585 11406.8822043 -172 3.44 3023.58408279 10573.8684961 -173 3.46 2819.88946345 9805.98028003 -174 3.48 2630.94697101 9097.79310596 -175 3.5 2455.61279669 8444.36177626 -176 3.52 2292.83761972 7841.17560602 -177 3.54 2141.65832756 7284.11808108 -178 3.56 2001.19050257 6769.43046025 -179 3.58 1870.62160083 6293.67891689 -180 3.6 1749.20475558 5853.72485855 -181 3.62 1636.25314534 5446.69810179 -182 3.64 1531.13487237 5069.97261409 -183 3.66 1433.26830277 4721.1445646 -184 3.68 1342.11782445 4398.01245332 -185 3.7 1257.18998347 4098.55911171 -186 3.72 1178.02996319 3820.93539003 -187 3.74 1104.21837425 3563.44536511 -188 3.76 1035.36832639 3324.53291993 -189 3.78 971.122756088 3102.76956138 -190 3.8 911.151986554 2896.84335615 -191 3.82 855.151498616 2705.54887715 -192 3.84 802.83989347 2527.77806329 -193 3.86 753.957029799 2362.51190574 -194 3.88 708.262319576 2208.81288195 -195 3.9 665.533168297 2065.81806693 -196 3.92 625.563546756 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-0.00474968218459 -0.0201109582853 -1114 22.28 -0.00434800441746 -0.0200568508172 -1115 22.3 -0.00394740685922 -0.0200029372512 -1116 22.32 -0.00354788564052 -0.0199492167196 -1117 22.34 -0.0031494369093 -0.0198956883597 -1118 22.36 -0.00275205683071 -0.0198423513132 -1119 22.38 -0.00235574158704 -0.0197892047262 -1120 22.4 -0.00196048737759 -0.0197362477497 -1121 22.42 -0.00156629041861 -0.0196834795391 -1122 22.44 -0.00117314694319 -0.0196308992543 -1123 22.46 -0.000781053201174 -0.0195785060596 -1124 22.48 -0.000390005459079 -0.019526299124 -1125 22.5 0.0 -0.0194742776206 -1126 22.52 0.0 0.0 -1127 22.54 0.0 0.0 -1128 22.56 0.0 0.0 -1129 22.58 0.0 0.0 -1130 22.6 0.0 0.0 diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz deleted file mode 100644 index 8ebfd8ef07..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz +++ /dev/null @@ -1,6 +0,0 @@ -4 - DLPC coarse-grained lipid - 4 0.000000 0.000000 30.000000 - 2 0.000000 0.000000 22.500000 - 3 0.000000 0.000000 15.000000 - 3 0.000000 0.000000 7.500000 diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz deleted file mode 100644 index c25a2dbd1a..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz +++ /dev/null @@ -1,7 +0,0 @@ -5 - DPPC coarse-grained lipid - 1 0.000000 0.000000 33.750000 - 2 0.000000 0.000000 26.250000 - 3 0.000000 0.000000 18.750000 - 3 0.000000 0.000000 11.250000 - 3 0.000000 0.000000 3.750000 diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh deleted file mode 100755 index 8df6285caf..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh +++ /dev/null @@ -1,18 +0,0 @@ -# Here we generate the starting coordinates of the simulation -# using PACKMOL - -# Running these three commands will probably take hours or even days. -# (It depends on how dense and how uniformly you need the packing to be.) -# NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding -# "inp" file. This should not happen. You can also usually interrupt -# packmol after 30 minutes, and the solution at that point should be good -# enough for use. - -packmol < step1_proteins.inp # This step determines the protein's location - # It takes ~20 minutes (on an intel i7) -packmol < step2_innerlayer.inp # This step builds the inner monolayer - # It takes ~90 minutes -packmol < step3_outerlayer.inp # This step builds the outer monolayer - # It takes ~4 hours - -# This should create a file named "system.xyz" (which moltemplate will read). diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz deleted file mode 100644 index 75557e6ffb..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz +++ /dev/null @@ -1,75 +0,0 @@ -73 - -6 -2.11383 -5.225 -29.7 -6 -5.225 -2.11383 -26.4 -7 -8.33617 -5.225 -23.1 -7 -5.225 -8.33617 -19.8 -6 -2.11383 -5.225 -16.5 -6 -5.225 -2.11383 -13.2 -7 -8.33617 -5.225 -9.9 -7 -5.225 -8.33617 -6.6 -6 -2.11383 -5.225 -3.3 -6 -5.225 -2.11383 0 -7 -8.33617 -5.225 3.3 -7 -5.225 -8.33617 6.6 -6 -2.11383 -5.225 9.9 -6 -5.225 -2.11383 13.2 -7 -8.33617 -5.225 16.5 -7 -5.225 -8.33617 19.8 -6 5.225 -2.11383 -26.4 -6 2.11383 -5.225 -23.1 -7 5.225 -8.33617 -19.8 -7 8.33617 -5.225 -16.5 -6 5.225 -2.11383 -13.2 -6 2.11383 -5.225 -9.9 -7 5.225 -8.33617 -6.6 -7 8.33617 -5.225 -3.3 -6 5.225 -2.11383 0 -6 2.11383 -5.225 3.3 -7 5.225 -8.33617 6.6 -7 8.33617 -5.225 9.9 -6 5.225 -2.11383 13.2 -6 2.11383 -5.225 16.5 -7 5.225 -8.33617 19.8 -7 8.33617 -5.225 23.1 -6 2.11383 5.225 -23.1 -6 5.225 2.11383 -19.8 -7 8.33617 5.225 -16.5 -7 5.225 8.33617 -13.2 -6 2.11383 5.225 -9.9 -6 5.225 2.11383 -6.6 -7 8.33617 5.225 -3.3 -7 5.225 8.33617 0 -6 2.11383 5.225 3.3 -6 5.225 2.11383 6.6 -7 8.33617 5.225 9.9 -7 5.225 8.33617 13.2 -6 2.11383 5.225 16.5 -6 5.225 2.11383 19.8 -7 8.33617 5.225 23.1 -7 5.225 8.33617 26.4 -6 -5.225 2.11383 -19.8 -6 -2.11383 5.225 -16.5 -7 -5.225 8.33617 -13.2 -7 -8.33617 5.225 -9.9 -6 -5.225 2.11383 -6.6 -6 -2.11383 5.225 -3.3 -7 -5.225 8.33617 0 -7 -8.33617 5.225 3.3 -6 -5.225 2.11383 6.6 -6 -2.11383 5.225 9.9 -7 -5.225 8.33617 13.2 -7 -8.33617 5.225 16.5 -6 -5.225 2.11383 19.8 -6 -2.11383 5.225 23.1 -7 -5.225 8.33617 26.4 -7 -8.33617 5.225 29.7 -8 -3.35683 -4.56775 24.0698 -8 0.795667 -6.90708 26.8152 -8 4.78683 -3.13225 27.0802 -8 2.75642 6.08575 -28.7448 -8 6.54133 3.72717 -31.9651 -8 5.58525 -1.68575 -31.7552 -8 3.35683 4.56775 29.8448 -8 -0.795667 6.90708 32.5903 -8 -4.78683 3.13225 32.8552 diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp deleted file mode 100644 index abb48db7d6..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp +++ /dev/null @@ -1,49 +0,0 @@ -# Step 1: Create a sphere of proteins lying -# (In step 2 we will pack lipids around these proteins -# -# ----- Run using: ----- -# packmol < step1_proteins.inp -# (This takes about 30 minutes on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent proteins will be at least 50.0 Angstrons apart. -tolerance 50.0 -# (Setting "discale" to 2.0 increases the typical separation -# distance to approximately 2.0*50.0 = 100.0 Angstroms.) -discale 2.0 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step1_proteins.xyz - - -# File types are in xyz format - -filetype xyz - - - -# First, specify the protein inclusions -# We will pack the lipids around these later - -structure protein.xyz - number 120 - atoms 68 69 70 - inside sphere 0. 0. 0. 273.75 - end atoms - atoms 65 66 67 71 72 73 - outside sphere 0. 0. 0. 325.0 - end atoms -end structure - - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp deleted file mode 100644 index 9f61960f2e..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp +++ /dev/null @@ -1,70 +0,0 @@ -# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE - -# Step 2: Pack the lipids in the inner monolayer around the proteins from step1. -# -# ----- Run using: ----- -# packmol < step2_innerlayer.inp -# (This takes about 90 minutes on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent molecules will be at least 5.5 Angstrons apart -tolerance 5.5 -# (Setting "discale" to 1.4 increases the typical separation -# distance to approximately 1.4*5.5 = 7.7 Angstroms.) -discale 1.4 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step2_innerlayer.xyz - -# File types are in xyz format - -filetype xyz - - -# The proteins whose position we determined earlier in step 1 -# will be frozen in place during this step. - -structure step1_proteins.xyz - number 1 - fixed 0. 0. 0. 0. 0. 0. -end structure - - -# 9500 DPPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards. - - -structure DPPC.xyz - number 9500 - atoms 1 - inside sphere 0. 0. 0. 270.0 - end atoms - atoms 5 - outside sphere 0. 0. 0. 295.0 - end atoms -end structure - -# 9500 DLPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards. - -structure DLPC.xyz - number 9500 - atoms 1 - inside sphere 0. 0. 0. 273.0 - end atoms - atoms 4 - outside sphere 0. 0. 0. 295.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp deleted file mode 100644 index bed1c04246..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp +++ /dev/null @@ -1,70 +0,0 @@ -# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE - -# Step 3: Pack the lipids in the outer monolayer around the proteins from step1. -# -# ----- Run using: ----- -# packmol < step3_outerlayer.inp -# (This takes about 4 hours on an Intel i7 processor) - - -# ----- Settings: ----- - -# All the atoms from diferent molecules will be at least 5.5 Angstrons apart -tolerance 5.5 -# (Setting "discale" to 1.4 increases the typical separation -# distance to approximately 1.4*5.5 = 7.7 Angstroms.) -discale 1.4 -# The other parameters below are optional: -nloop 10000 -maxit 20 -seed 12345 -sidemax 3000.0 -# What fraction of the molecules are moved during "large moves"? (default 0.05) -movefrac 0.05 - - -# The output file name - -output step3_outerlayer.xyz - -# File types are in xyz format - -filetype xyz - - -# The proteins and lipids whose position we determined earlier in steps 1-2 -# will be frozen in place during this step. - -structure step2_innerlayer.xyz - number 1 - fixed 0. 0. 0. 0. 0. 0. -end structure - - -# 12500 DPPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards. - - -structure DPPC.xyz - number 12500 - atoms 5 - inside sphere 0. 0. 0. 310.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 336.0 - end atoms -end structure - -# 12500 DLPC lipids will be put in a shell with their hydrophilic heads -# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards. - -structure DLPC.xyz - number 12500 - atoms 4 - inside sphere 0. 0. 0. 313.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 332.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.min deleted file mode 100644 index 9cb2d93003..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.min +++ /dev/null @@ -1,46 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. - - - -# -- Init section -- - -include system.in.init - -# -- Atom definition section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run section -- - -dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz - -# minimize - -minimize 1.0e-5 1.0e-7 5000 20000 - -# If minimization crashes, then instead try Langevin dynamics -# with a small timestep and a fast damping parameter. For example: -# -# timestep 0.05 -# fix fxlan all langevin 300.0 300.0 100.0 48279 -# fix fxnve all nve -# -# run 10000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.nvt deleted file mode 100644 index 253c042670..0000000000 --- a/tools/moltemplate/examples/CG_biomolecules/vesicle_Brannigan2005+Bellesia2010/run.in.nvt +++ /dev/null @@ -1,63 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) It also may require additional features and bug fixes for LAMMPS. -# So, after typing "make yes-user-misc" in to the shell, ... -# be sure to download and copy the "additional_lammps_code" from -# http://moltemplate.org (upper-left corner menu) -# 3) Unpack it -# 4) copy the .cpp and .h files to the src folding of your lammps installation. -# 5) Compile LAMMPS. -# -# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" -# then you made a mistake in the instructions above. -# -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Commenting out: -# -# read_data system.data -# -# Instead read the data file created by "run.in.min". - -read_data system_after_min.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# Just in case the previous minimization failed, try again. -# (I don't know why this helps, but sometimes it does. Magic.) - -minimize 1.0e-5 1.0e-7 5000 20000 - -# Run main simulation - -timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs -dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz - - -thermo_style custom step temp pe etotal vol epair ebond eangle -thermo 100 # time interval for printing out "thermo" data - - - - -fix fxlan all langevin 300.0 300.0 120 48279 -fix fxnve all nve - -# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. -# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. -# Note: The langevin damping parameter "120" corresponds to -# the 0.12ps damping time used in Watson et. al JCP 2011. - -run 1000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT deleted file mode 100644 index c3173a1e19..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT +++ /dev/null @@ -1,17 +0,0 @@ - -This directory contains an example of a couarse-grained (vaguely protein-like) -heteropolymer consisting of 14 residues, each of which has 2 atoms -(one backbone atom, one residue atom.) - -There are two types of residues, H and P. -The R-atom for the H residue are attracted to eachother. -All other atoms are repulsive. - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh deleted file mode 100755 index 1347aebbb4..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh +++ /dev/null @@ -1,20 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.nvt - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualize.txt deleted file mode 100644 index 5d97ea56ad..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualize.txt +++ /dev/null @@ -1,86 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg deleted file mode 100644 index a57d0309c344755a40ff2d1ac6b3f139e3aaeff3..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 76183 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303 304 302 301 303 - 304 303 305 311 313 314 313 315 316 - 314 313 315 315 317 318 316 315 317 - 317 319 320 318 317 319 320 319 321 - 325 327 328 327 329 330 328 327 329 - 329 331 332 330 329 331 332 331 333 - 339 341 342 341 343 344 342 341 343 - 343 345 346 344 343 345 345 347 348 - 346 345 347 348 347 349 353 355 356 - 355 357 358 356 355 357 357 359 360 - 358 357 359 360 359 361 367 369 370 - 369 371 372 370 369 371 371 373 374 - 372 371 373 373 375 376 374 373 375 - 376 375 377 381 383 384 383 385 386 - 384 383 385 385 387 388 386 385 387 - 388 387 389 395 397 398 397 399 400 - 398 397 399 399 401 402 400 399 401 - 401 403 404 402 401 403 404 403 405 - 409 411 412 411 413 414 412 411 413 - 413 415 416 414 413 415 416 415 417 - 423 425 426 425 427 428 426 425 427 - 427 429 430 428 427 429 429 431 432 - 430 429 431 432 431 433 437 439 440 - 439 441 442 440 439 441 441 443 444 - 442 441 443 444 443 445 451 453 454 - 453 455 456 454 453 455 455 457 458 - 456 455 457 457 459 460 458 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0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 0 0 0 0 - 0 0 0 0 - - 1 0 !NGRP - 0 0 0 - diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt deleted file mode 100644 index 8e52f36ba5..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead.lt +++ /dev/null @@ -1,128 +0,0 @@ -# In this example, we define two types of molecules: "H" and "P", -# both containing two atoms, named "CA" and "R". -# -# @R -# | -# @CA -# -# Eventually, we will connect multiple "H" and "P" molecules -# together to form a polymer, as shown below: -# -# @R @R -# | | -# _@CA_ _@CA_ -# ... -.@CA-' `-@CA-' ` ... -# | | -# @R @R -# -# Suppose that the "H" and "P" molecules both use the same -# type of backbone atom ("CA"), but have their own custom "R" -# sidechain atoms with different properties: -# The "R" atoms belonging to "H" molecules are attracted to each other. -# The "R" atoms in "P" molecules are not. -# -# (Note: There is no reason the "H" and "P" molecules in this example need -# to contain the same number of atoms, or the same atom names. -# The point of this example is to illustrate how to share atom types -# and also the difference between local and global atom types.) -# -# By default, all counter variables are local. This means that whenever -# an atom type (or other counter variable) appears inside a molecule -# definition using the normal syntax "@atom:R", that atom type is a local -# property of the the "H" or "P" molecule in which it appears. -# Any properties assigned to the "R" atoms in either molecule are unique -# to that molecule. -# -# However in order to share "CA" atom types, we will override this behavior -# using the "@atom:../CA" syntax instead of "@atom:CA". This will define -# the "CA" atom in the outer (global) environment, and any properties -# (mass, radius, etc...) assigned to the "@atom:../CA" atom apply to -# "CA" atoms in both the the "H" and "P" molecules (and everywhere else). -# -# This might not be a desirable. "CA" is a popular name for carbon -# atoms in different types of molecules. We don't want to prevent other -# molecules from using this atom name. So we enclose the "CA" atom, -# (along with the definitions of the "H" and "P" molecules) within a -# namespace/environment object ("2bead"). This makes the definition -# of "H" and "P" more portable. Later on we can combine "H" and "P" -# molecules with other molecules without worrying whether they contain -# "CA" atoms with different properties. -# -# Note: In this example "2bead" is NOT a molecule. (Because it contains no -# "write("Data Atoms")" section of its own.) "2bead" is simply the -# name of an environment in which other molecules (H,P) are defined. - - - - -2bead { - - write_once("In Init") { - units real - atom_style full - } - - # Define H (the "hydrophobic" residue) - H { - # atom-id mol-id atom-type charge x y z - write("Data Atoms") { - $atom:CA $mol:... @atom:../CA 0.0 0.000 1.0000 0.0000000 - $atom:R $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 - } - - # Old Data Bonds style - # write("Data Bonds") { - # $bond:CR @bond:../sidechain $atom:CA $atom:R - # } - - # New Data Bond List style - write("Data Bond List") { - $bond:CR $atom:CA $atom:R - } - } - - - # Define P (the "polar" residue) - P { - # atom-id mol-id atom-type charge x y z - write("Data Atoms") { - $atom:CA $mol:... @atom:../CA 0.0 0.000 1.0000 0.0000000 - $atom:R $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 - } - - # Old Data Bonds style - # write("Data Bonds") { - # $bond:CR @bond:../sidechain $atom:CA $atom:R - # } - - # New Data Bond List style - write("Data Bond List") { - $bond:CR $atom:CA $atom:R - } - } - - - # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) - # can be shared. The ".." in "@atom:../CA" tells moltemplate that - # atom type CA is defined in the parent's environment. (We are - # sharing the CA atom type between both the H and P residues. - # The same is true of the ".." in "@bond:../sidechain". - # - # - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # molecule's id number as it's own. - - - - # There are 3 atom types: the R sidechain (belonging to the H and P residues) - # and the CA sidechain atom (shared by both residues) - - write_once("Data Masses") { - @atom:CA 13.0 - @atom:H/R 50.0 - @atom:P/R 50.0 - } - -} # 2bead - diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_forcefield.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_forcefield.lt deleted file mode 100644 index 84d82683ef..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_forcefield.lt +++ /dev/null @@ -1,126 +0,0 @@ - -# We define non-bonded and bonded (angular) interactions between atoms -# belonging to "2bead" molecules. -# We define the settings for angles or dihedrals which might be present -# later when we connect multiple "2bead/H" and "2bead/P" molecules together to -# build a polymer. - - -2bead { - - - # LAMMPS supports a large number of force-field styles. We must select - # which ones we need. This information belongs in the "In Init" section. - # (Hybrid styles used for portability. These choices can be overridden later.) - - write_once("In Init") { - # -- Default styles for "2bead" -- - # (Hybrid force fields were not necessary but are used for portability.) - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/cut 11.0 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 11.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 9.0 11.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 - } - - - # OPTIONAL: Enclose these angle settings within the 2bead {...} environment. - # We do this for the same reason we enclosed "H" and "P" in "2bead". - # This does not overwrite the definition of 2bead. Here we are only - # augmenting "2bead" to include the following force field information. - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 ) - # - # Hydrophobic side-chains are attractive (large epsilon parameter). - # Polar side-chains and backbone atoms are not attractive (small epsilon). - # - # i j pairstylename eps sig - # - write_once("In Settings") { - pair_coeff @atom:CA @atom:CA lj/cut 0.10 2.0 - pair_coeff @atom:H/R @atom:H/R lj/cut 2.50 3.6 - pair_coeff @atom:P/R @atom:P/R lj/cut 0.10 3.6 - } - - # (Interactions between different atom types use "arithmetic" mixing rules.) - - write_once("Data Bonds By Type") { - @bond:backbone @atom:CA @atom:CA - @bond:sidechain @atom:CA @atom:*/R - } - - # 2-body (bonded) interactions: - # - # Ubond(r) = (k/2)*(r-0)^2 - # - # The corresponding command is: - # - # bond_coeff bondType bondstylename k r0 - # - - write_once("In Settings") { - bond_coeff @bond:sidechain harmonic 30.0 3.4 - bond_coeff @bond:backbone harmonic 30.0 3.7 - } - - - # Rules for determining 3 and 4-body bonded interactions by type - - # angle-type atomType1 atomType2 atomType3 - - write_once("Data Angles By Type") { - @angle:backbone @atom:CA @atom:CA @atom:CA - @angle:sidechain @atom:CA @atom:CA @atom:*/R - } - - # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 - - write_once("Data Dihedrals By Type") { - @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA - @dihedral:RCCR @atom:*/R @atom:CA @atom:CA @atom:*/R - } - - # 3-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Uangle(theta) = (k/2)*(theta-theta0)^2 - # (k in kcal/mol/rad^2, theta0 in degrees) - # - # The corresponding command is: - # - # angle_coeff angleType anglestylename k theta0 - - write_once("In Settings") { - angle_coeff @angle:backbone harmonic 30.00 114 - angle_coeff @angle:sidechain harmonic 30.00 123 - } - - - # 4-body interactions in this example are listed by atomType and bondType - # The atomIDs involved are determined automatically. The forumula used is: - # - # Udihedral(phi) = K * (1 + cos(n*phi - d)) - # - # The d parameter is in degrees, K is in kcal/mol/rad^2. - # - # The corresponding command is - # dihedral_coeff dihedralType dihedralstylename K n d w - # "w" is the weight for 1-4 pair interactions, which we set to 0.0 - - write_once("In Settings") { - dihedral_coeff @dihedral:CCCC charmm -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR charmm -1.5 1 -180 0.0 - } # write_once("In Settings") - -} - diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh deleted file mode 100755 index 7604a672c6..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh +++ /dev/null @@ -1,20 +0,0 @@ -# The version of "2bead.lt" in this directory is defines two types of -# molecules (named "2bead/H" and "2bead/P"). -# -# However, there is another version of this file which is easier to understand. -# I recommend reading that file first. -# It is located at "simplified_version_one_residue/2bead.lt". -# It defines only one type of molecule (named "2bead") -# It is much simpler. - -# ------ - -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -# run moltemplate - -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data. - diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt deleted file mode 100644 index ae125b95fd..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt +++ /dev/null @@ -1,50 +0,0 @@ -import "2bead.lt" - -Peptide { - - # A polymer of alternating "H" and "P" beads: - - res1 = new 2bead/P - res2 = new 2bead/P.rot(180.0, 1,0,0).move(3.2,0,0) - res3 = new 2bead/H.rot( 0.0, 1,0,0).move(6.4,0,0) - res4 = new 2bead/H.rot(180.0, 1,0,0).move(9.6,0,0) - res5 = new 2bead/H.rot( 0.0, 1,0,0).move(12.8,0,0) - res6 = new 2bead/H.rot(180.0, 1,0,0).move(16.0,0,0) - res7 = new 2bead/P.rot( 0.0, 1,0,0).move(19.2,0,0) - res8 = new 2bead/P.rot(180.0, 1,0,0).move(22.4,0,0) - res9 = new 2bead/P.rot( 0.0, 1,0,0).move(25.6,0,0) - res10 = new 2bead/H.rot(180.0, 1,0,0).move(28.8,0,0) - res11 = new 2bead/H.rot( 0.0, 1,0,0).move(32.0,0,0) - res12 = new 2bead/H.rot(180.0, 1,0,0).move(35.2,0,0) - res13 = new 2bead/P.rot( 0.0, 1,0,0).move(38.4,0,0) - res14 = new 2bead/P.rot(180.0, 1,0,0).move(41.6,0,0) - - # Now, link the residues together this way: - write("Data Bond List") { - $bond:backbone1 $atom:res1/CA $atom:res2/CA - $bond:backbone2 $atom:res2/CA $atom:res3/CA - $bond:backbone3 $atom:res3/CA $atom:res4/CA - $bond:backbone4 $atom:res4/CA $atom:res5/CA - $bond:backbone5 $atom:res5/CA $atom:res6/CA - $bond:backbone6 $atom:res6/CA $atom:res7/CA - $bond:backbone7 $atom:res7/CA $atom:res8/CA - $bond:backbone8 $atom:res8/CA $atom:res9/CA - $bond:backbone9 $atom:res9/CA $atom:res10/CA - $bond:backbone10 $atom:res10/CA $atom:res11/CA - $bond:backbone11 $atom:res11/CA $atom:res12/CA - $bond:backbone12 $atom:res12/CA $atom:res13/CA - $bond:backbone13 $atom:res13/CA $atom:res14/CA - } - - create_var { $mol } # <--create a molecule ID number for this peptide - - # This causes res1,res2,res3,...,res14 to share the same molecule counter - # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks - # for a counter of that type in a parent molecule or earlier ancestor. - -} # Peptide - - - -# Angle, dihedral and improper interactions will be generated -# according to the instructions in "2bead_force_field.lt" diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt deleted file mode 100644 index 2f0d4b5b96..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt +++ /dev/null @@ -1,26 +0,0 @@ -import "peptide.lt" -import "2bead_forcefield.lt" - - -# Specify the periodic boundary conditions: -write_once("Data Boundary") { - 0 180.0 xlo xhi - 0 180.0 ylo yhi - 0 180.0 zlo zhi -} - -# Create 27 peptides (=3x3x3) in a rectangular grid - -peptides = new Peptide [3].move(60.0, 0, 0) - [3].move(0, 60.0, 0) - [3].move(0, 0, 60.0) - -# Now (for fun) shift some of the peptides -# in the x direction by a distance of 20.0 -# Suppose we want to move the middle slice -# (which has constant Z). We do that this way: -peptides[1][*][*].move(0,0,20) -# more examples: -peptides[*][1][*].move(20,0,0) -peptides[*][*][1].move(0,20,0) - diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt deleted file mode 100644 index eb864e049e..0000000000 --- a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt +++ /dev/null @@ -1,38 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -# I you want to be careful, you can minimize the system first. (Try using -# "run.in.min" and uncomment the read_restart command in this file below.) -# read_restart system_after_min.rst - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 2.0 -dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) - -fix fxlan all langevin 300.0 300.0 5000.0 48279 -fix fxnve all nve - - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 2500 # time interval for printing out "thermo" data - -restart 1000000 restart_nvt - -run 1000000 - -write_restart system_after_nvt.rst - diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT deleted file mode 100644 index 1a077178e3..0000000000 --- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT +++ /dev/null @@ -1,36 +0,0 @@ -This is a very crude attempt to create a polymer melt -consisting of 150 copies of the same polymer. - -THE FORCE FIELD PARAMETERS AND CONFORMATION FOR THIS SYSTEM ARE COMPLETELY WRONG - -The purpose of this example is to demonstrate one way to create a -large number of randomly generated polymers, and to use -an NPT simulation to pack them all into a small box. -(Smaller than their initial outstretched length.) - -Each polymer is a random heteropolymer of length 200 monomers. -This polymer is a polymoer of PVDF and PCTFE monomers -selected randomly in a 1:3 ratio. -Again, this is not a realistic simulation of PVDV or PCTFE polymers, - -Furthermore, even after the simulation is done, the arrangement of the -polymers in the box is not characteristic of a truly random polymer melt. - - ----- A note on size --- - -This is a large system with nearly 200000 atoms. -It takes several minutes to compile this example -and (currently requiring at least 4.0 Gb of memory). -(I'm working on reducing that requirement. -Andrew 2012-9-12) - ------------------------ - -Instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh deleted file mode 100755 index ac21c4c45e..0000000000 --- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh +++ /dev/null @@ -1,14 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" file is a LAMMPS input script containing -# references to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.nvt diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/CG_misc/random_heteropolymer/images/2bead.jpg deleted file mode 100644 index f67da797f1f677383bad0885cc112812ddcbc182..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 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zwy2w+8x(VDIxLVr*e2}pk$KZg$A8-)b$c?eKTO2TvbQhSwQ!pxJLj7j>tE!(%o5GXf@dTk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_misc/translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/CG_misc/translocation/images/polymer_LR.jpg deleted file mode 100644 index 5529fc74b9006e8f3e1e896a64f671c2ff902f40..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 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zhwPZ<@J*St%0y_ZiuDNxanKA!#L%6rO7jz8jCZ?8sp#VrSN`KIv{t$T$hdO4;5w8hL;3_Ms#!d_SCV#eoaBnZl)OBMBh!59DE4UxYRE${5m7dFb2%O4l}WB4zM zUNpod5BNb2Xf&re+lfBja}41@e<&(p`oz-8i2}3>S%AN{m{;l;5u@B8 zoI6VK3w-2BM4yAXiW(8lRl5TMkxxMe>4lf1=L*Y;`)K2uZIbY0vQ0~D?07kT{zLG$ zv-0+h(HHKo2u$Z0tYeCoU)NRhxlEz&ql?C3v<|Zqotxi%F*6ZFte+AY_*(WP%kP9QJeT zRVb5F_G?dgsILb{Et^)RoGhz-Z4*bhlxCtL2wd(W{Xg-K|9N))J@EHe@;vvy0QB`| AZU6uP diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt deleted file mode 100644 index a8a35339f5..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/monomer.lt +++ /dev/null @@ -1,111 +0,0 @@ - # ---------------------------------------------------------------------- - # -- General comment: -- - # -- The write() and write_once() commands create and append text to -- - # -- files (replacing variables beginning with @ or $ with counters.) -- - # -- File names beginning with "In " or "Data " are special. -- - # -- They will be pasted into the LAMMPS input script and -- - # -- data files which are generated by moltemplate. The syntax -- - # -- of these files is exactly the same as the syntax from the -- - # -- corresponding sections of a LAMMPS input script or data file. -- - # ---------------------------------------------------------------------- - - -Monomer { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:CA $mol:... @atom:CA 0.0 0.000 0.4000 0.00000 - $atom:R1 $mol:... @atom:R 0.0 0.000 1.000 1.000 - $atom:R2 $mol:... @atom:R 0.0 0.000 1.000 -1.000 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own - - - # atom-type mass - - write_once("Data Masses") { - @atom:CA 13.0 - @atom:R 50.0 - } - - # atom-type atom-type epsilon sigma - - write_once("In Settings") { - pair_coeff @atom:CA @atom:CA 0.05 2.0 - pair_coeff @atom:R @atom:R 0.50 2.0 - } - - # bond-id bond-type atom-id1 atom-id2 - - write("Data Bonds") { - $bond:CR1 @bond:sidechain $atom:CA $atom:R1 - $bond:CR2 @bond:sidechain $atom:CA $atom:R2 - } - - write_once("In Settings") { - # bond-type k r0 - bond_coeff @bond:sidechain 30.0 1.2 - bond_coeff @bond:bb 30.0 2.0 # "bb" shorthand for "backbone" - } - - # For a compound molecule consisting of smaller building blocks (such as a - # polymer built from monomers), it is tedious to explicitly list all of the - # angles, dihedrals in the entire molecule. Instead, you can define rules - # for automatically generating all the angular interactions between bonded - # atoms according to their connectivity and the atom/bond type. - # Later, when you connect multiple monomers together to form a polymer, - # appropriate bond-angle forces will be applied to these atoms automatically - # (as well as dihedral and improper forces, if defined). - - # Rules for determining 3 and 4-body bonded interactions by type - - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* - @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - @angle:RCR @atom:R @atom:CA @atom:R @bond:* @bond:* - } - - # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer. - # The other angular interactions are between atoms in neighboring monomers.) - - - # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3 - - write_once("Data Dihedrals By Type") { - @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* - } - - # Parameters for these new angular interactions must be defined. (I recommend - # putting all force-field parameters (coeffs) in the "In Settings" section.) - - write_once("In Settings") { - # angle-type k theta0 - angle_coeff @angle:backbone 50.00 160 - angle_coeff @angle:sidechain 50.00 120 - angle_coeff @angle:RCR 50.00 120 - # dihedral-type K1 K2 K3 K4 - dihedral_coeff @dihedral:backbn 1.411036 -0.271016 3.145034 0.0 - } - -} # Monomer - - - - - - -# ------------------------------------------------------------------------- -# Heteropolymers: -# -# There is a similar example for heteropolymers which is distributed online -# bundled with the moltemplate software. It is named "2bead_heteropolymer", -# and it demonstrates how to share backbone (CA) atoms, bonds and angles -# (so that you don't have to define them seperately for each type of monomer). -# ------------------------------------------------------------------------- - diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt deleted file mode 100644 index d7ab89dc36..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt +++ /dev/null @@ -1,35 +0,0 @@ -import "monomer.lt" - -Polymer { - - # Make a chain of monomers - monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0) - - - # Now, link the monomers together this way: - write("Data Bonds") { - $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA - $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA - $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA - $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA - $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA - $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA - $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA - $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA - $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA - $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA - $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA - } - - create_var { $mol } # Create a molecule ID number for this polymer - - # This causes monomer[0], monomer[1], ... to share the same molecule counter - # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks - # for a counter of that type in a parent molecule or earlier ancestor. - -} # Polymer - - - -# Angle, dihedral and improper interactions will be generated -# automatically according to the instructions in "monomer.lt" diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt deleted file mode 100644 index 1073a58a14..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt +++ /dev/null @@ -1,23 +0,0 @@ -###################### SOLVENT ######################### - -import "solvent_single.lt" - -# Fill the simulation box with a solvent. -# In this example, the solvent is made of many -# copies of "MoleculeA" (which has only one atom). - -solvent = new MoleculeA [12].move(3.0,0,0) - [12].move(0,3.0,0) - [12].move(0,0,3.0) - -# To start with a reasonable conformation, it's a good idea to delete the -# solvent where the walls or the polymer is going to be. Here we do it manually: - -delete solvent[*][*][2] # <-- 1st wall will go here -delete solvent[*][*][8] # <-- 2nd wall will go here -delete solvent[6-7][0-8][5-6] # <-- polymer will go here - -# Alternate notation: -# [a:b] notation also works, however the "b" is a strict upper bound... -# ...hence the last line is equivalent to "delete solvent[6:8][0:9][5:7]" -# [a*b] notation also works, and is equivalent to [a-b] diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt deleted file mode 100644 index 8057e3c6fc..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt +++ /dev/null @@ -1,22 +0,0 @@ -# The two files "solvent_single.lt" and "wall_single.lt" -# define two very simple molecules containing one atom each. -# Both atoms have a similar size (the have the same sigma parameter). - - -MoleculeA { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:a $mol:. @atom:a 0.0 0.0 0.0 0.0 - } - write_once("Data Masses") { - @atom:a 10.0 - } - write_once("In Settings") { - # i j epsilon sigma cutoff - pair_coeff @atom:a @atom:a 0.60 3.0 7.5 #<--attractive - group groupA type @atom:a #(Atoms of this type belong to the "A" group) - } - -} - diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt deleted file mode 100644 index 90d60d3baa..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt +++ /dev/null @@ -1,55 +0,0 @@ - -# LAMMPS supports a large number of force-field styles. We must select -# which ones we need. This information belongs in the "In Init" section (and -# (you can specify it anywhere in your LT files, multiple times if you like). -# If different molecules use different force-field styles, you can use hybrid -# styles. (In this example the molecules share the same pair_style.) - -write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style harmonic - dihedral_style opls - pair_style lj/cut 9.0 - # If you have charged molecules immersed in a salty implicit - # solvent, you might try something like this this instead: - # pair_style lj/cut/coul/debye 0.1 9.0 - pair_modify mix arithmetic - dielectric 80.0 - special_bonds lj 0.0 0.0 0.0 -} - - -write_once("Data Boundary") { - 0.0 36.0 xlo xhi - 0.0 36.0 ylo yhi - 0.0 36.0 zlo zhi -} - - -import "solvent.lt" - -import "walls.lt" - -import "polymer.lt" - -polymer = new Polymer -polymer.rot(-90.0, 0,0,1) # rotate it -90 degrees around the Y axis -polymer.move(19.5,22.5,16.5) # move it near the openning of the hole - - - -####################### Notes: ######################### -# -# In this example we deleted solvent and wall molecule objects. -# You can also delete a monomer inside the polymer. To do that use: -# delete polymer/monomers[6] -# You can also delete individual atoms, bonds, angles, dihedrals, & impropers -# from existing molecules. For example to delete an atom in the middle -# of the polymer try this. (Bonds and other interactions will also be removed.) -# delete polymer/monomers[6]/CA -# To delete a bond, try this -# delete polymer/bb6 -# Note: This will not delete the angular interactions. Delete them manually -# Note: In both cases the two molecule fragments will keep the same mol counter. diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt deleted file mode 100644 index 79275a06b4..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt +++ /dev/null @@ -1,21 +0,0 @@ -# The two files "solvent_single.lt" and "wall_single.lt" -# define two very simple molecules containing one atom each. -# Both atoms have a similar size (the have the same sigma parameter). - -MoleculeB { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:b $mol:. @atom:b 0.0 0.0 0.0 0.0 - } - write_once("Data Masses") { - @atom:b 10.0 - } - write_once("In Settings") { - # i j epsilon sigma cutoff - pair_coeff @atom:b @atom:b 0.05 3.0 7.5 #<--repulsive (approximately) - group groupB type @atom:b #(Atoms of this type belong to the "B" group) - } - -} - diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt deleted file mode 100644 index dcccac941e..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt +++ /dev/null @@ -1,23 +0,0 @@ -####################### WALLS ########################## - -import "wall_single.lt" - -# Create a wall at position z=6.0 (6.0 = 2*3.0) - -wall1 = new MoleculeB [12].move(3.0, 0, 0) - [12].move(0, 3.0, 0) - -wall1[*][*].move(0,0,6.0) - -# Create a second wall at position z=24.0 (24.0 = 8*3.0) - -wall2 = new MoleculeB [12].move(3.0, 0, 0) - [12].move(0, 3.0, 0) - -wall2[*][*].move(0,0,24.0) - -# Now delete some of the molecules in "wall2" to create a hole. - -delete wall2[6-7][6-9] -delete wall2[5-8][7-8] - diff --git a/tools/moltemplate/examples/CG_misc/translocation/run.in.npt b/tools/moltemplate/examples/CG_misc/translocation/run.in.npt deleted file mode 100644 index 328378f061..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/run.in.npt +++ /dev/null @@ -1,70 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 1.0 -dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - - -velocity groupB zero angular -velocity groupB zero linear -# (I'm not sure if the two lines above are necessary, but they don't hurt.) - -# Only the groupB atoms are immobile. - -group mobile subtract all groupB - -# ------------------------- NPT --------------------------- - -# Set temp=300K, pressure=500bar, and equilibrate volume only in the z direction - -fix fMoveStuff mobile npt temp 300 300 100 z 500 500 1000.0 dilate mobile - -# ------ QUESTIONABLE (see below): ------ - -fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 500 500 1000.0 force * off off off torque * off off off dilate mobile - -# -- Alternate npt rigid method -- -# I'm not sure which way is more correct, however -# this also seems to behave in a reasonable-looking way: -#fix Ffreezestuff groupB rigid single force * off off off torque * off off off dilate mobile -# -# The use of either "fix rigid" or "fix rigid/npt" to immobilize -# an object is somewhat controversial. Feel free to omit it. -#(Neither Trung or Steve Plimpton use rigid or rigid/npt for immobilizing -#molecules, but I noticed that at NPT, it does a better job of maintaining -# the correct volume. However "fix rigid" has changed since then (2011), -# so this may no longer be true. Please use this example with caution.) -# ---------------------------------------- - -# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the -# forces between immobilized atoms. -neigh_modify exclude group groupB groupB - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp -compute pressMobile all pressure tempMobile - -thermo_style custom step c_tempMobile c_pressMobile temp press vol - -fix_modify fMoveStuff temp tempMobile - -run 60000 - -write_restart system_after_npt.rst diff --git a/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt b/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt deleted file mode 100644 index c2e2e8de54..0000000000 --- a/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt +++ /dev/null @@ -1,49 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal vol epair ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - - -# Optional: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms. (Note: This is not optional under NPT conditions.) -neigh_modify exclude group groupB groupB - -# Only the groupB atoms are immobile. -group mobile subtract all groupB - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp - -# Integrate the equations of motion: -fix fMoveStuff mobile nvt temp 300.0 300.0 100.0 -fix_modify fMoveStuff temp tempMobile - - -run 100000 - -write_restart system_after_nvt.rst - diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT deleted file mode 100644 index 33eeddda6e..0000000000 --- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT +++ /dev/null @@ -1,28 +0,0 @@ -# -------- REQUIREMENTS: --------- -# 1) This example requires the "MANYBODY" package. -# As of 2012-9, it is included by default, but this may change in the future. -# If lammps complains of a missing pair style enter "make yes-MANYBODY" -# into the shell before compiling lammps. For details see: -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -This is a relatively complex example containing two different types of -molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles. - -The cyclododecane molecule uses the -TraPPE force field for hydrocarbon chains. -The parameters for the TraPPE force field are -in a file named "trappe1998.lt" which should be -located in the MOLTEMPLATE_PATH. -(See moltemplate installation instructions.) - -The water solvent is implemented using the 3-body single-particle -coarse-grained "mW" water model: -Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016 - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh deleted file mode 100755 index 8220a755c4..0000000000 --- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data, system.in.sw -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.npt # minimization and simulation at constant pressure -lmp_linux -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh deleted file mode 100755 index cb4d908984..0000000000 --- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh +++ /dev/null @@ -1,25 +0,0 @@ - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt - - # Here we just want to make sure that the "mW" atom type is assigned to - # number "1". It should be by default, so usually you can leave out - # -a "@atom:/WatMW/mW 1". - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualize.txt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg deleted file mode 100644 index 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2436 - 2437 2438 2439 2437 2448 2447 2438 2437 2448 - 2438 2439 2440 2439 2440 2441 2440 2441 2442 - 2441 2442 2443 2442 2443 2444 2443 2444 2445 - 2444 2445 2446 2445 2446 2447 2446 2447 2448 - 2449 2450 2451 2449 2460 2459 2450 2449 2460 - 2450 2451 2452 2451 2452 2453 2452 2453 2454 - 2453 2454 2455 2454 2455 2456 2455 2456 2457 - 2456 2457 2458 2457 2458 2459 2458 2459 2460 - 2461 2462 2463 2461 2472 2471 2462 2461 2472 - 2462 2463 2464 2463 2464 2465 2464 2465 2466 - 2465 2466 2467 2466 2467 2468 2467 2468 2469 - 2468 2469 2470 2469 2470 2471 2470 2471 2472 - 2473 2474 2475 2473 2484 2483 2474 2473 2484 - 2474 2475 2476 2475 2476 2477 2476 2477 2478 - 2477 2478 2479 2478 2479 2480 2479 2480 2481 - 2480 2481 2482 2481 2482 2483 2482 2483 2484 - 2485 2486 2487 2485 2496 2495 2486 2485 2496 - 2486 2487 2488 2487 2488 2489 2488 2489 2490 - 2489 2490 2491 2490 2491 2492 2491 2492 2493 - 2492 2493 2494 2493 2494 2495 2494 2495 2496 - - 768 !NPHI: dihedrals - 1729 1730 1731 1732 1738 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zX;guT%p^p*BZ6tZvdtF=yJD?cRwp|)vfa1ZB*y4^0;1v3QCIOM!=uW_H-|VI%s+O8 zC;98#mbl(Gbg_CQ%y!GHg-XxT7!H~H{3BQDlb}hKb%{)vBIi!_x(3#MtA!+%s%j4# zMee30_g>O9s#D#*v9i}~{`mq+a4dz7Ul6UGTAb)bJY9;89&OWE>=N@E=KsO7vPr3( zeq2)2yb+j=m=c}*u(Z78ap!v#rh8;E_?~c*jmv0#{oa>-Ami}2s(!j#rFg#Dq>nc` z;O3cRLVR6RehIq-xQlD1Su5}H-b!Qs9ibb<$3n~8knFYU3mAVlUpG)&?`xdt@N8~07&jUisS_ZpE4HhrYSr3{#`;_v2{K=g3m1UXRdai8c*f|j8hpaSjH~UVx1Dy8eQ9yxU zJ>ycHuVSFIQQ)3YG4w^IkyEhkSS1EMEmZ(vL!Pl@)#PChGq29SrFun(sD<=PdB!4G zQn8WAf<{+O2uTsfY$sIlYN=SU0#2-^Piq@nCdRs)5>!HYn>qjtBPb-E!TCGN==uSh z4NIy-eoOk-7zWxIAMtkTs4a`W2UO)n_G@wvr>T$5&4n^ut5DVQ>&G`7F;g?^L?alC zovNkQsnRLmT68x1_hk9+C$GHfO<=kTTAA&=Giw7f-RD70e}I52s5e<+Sq&U;cU#}^ S!XyHc5dRnOduQnGkNyWi> system.in.init -echo "pair_style hybrid lj/charmm/coul/long 9.0 10.0" >> system.in.init -sed -i 's/lj\/charmm\/coul\/charmm/lj\/charmm\/coul\/long/g' system.in.settings - - ---- Improper angles --- - -I am also uncertain whether the improper angle interactions generated by -moltemplate are equivalent to those generated by AmberTools. (I think they are, -but I am worried that I might have listed the atom types in the wrong order.) - - ---- Bloated lammps input scripts --- ---- -> slow simulations ? --- - -As of 2013-12-01, LAMMPS input scripts prepared using moltemplate using the -"gaff.lt" file contain the entire contents of the GAFF force-field, -even if your simulation uses only a few of the atom types in GAFF. - - Details: -Moltemplate creates a file usually named "system.in.settings" containing all -of the GAFF information. It is usually about 700kB large. This file is read -by LAMMPS. This means that every interaction in GAFF is loaded -into LAMMPS (for all ~72 atom types). -This is true even if you only use a tiny subset of the atom types and bonded -interactions defined in GAFF. Hopefully allocating the memory needed to store -this extra information will not slow down your simulations noticably. - -However, in case it does, the "waterTIP3P+isobutane/README_setup.sh" -contains detailed instructions how to strip this kind of junk from -the "system.in.settings" file. - -(In the future I may modify moltemplate to do this automatically, -however I may not remember to remove this warning from this file. -Hopefully this issue will be fixed by the time you use moltemplate.) - diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README.TXT b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README.TXT deleted file mode 100644 index 64ec594c6e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README.TXT +++ /dev/null @@ -1,44 +0,0 @@ -This example is a simple simulation of 288 hexadecane molecules in a box at -room temperature and atmospheric pressure. Please read the WARNING.TXT file. - --------- REQUIREMENTS: --------- -This example requires building LAMMPS with the "USER-MISC" package. -(because it uses dihedral_style fourier) -To do this, type "make yes-user-misc" before compiling LAMMPS. -http://lammps.sandia.gov/doc/Section_start.html#start_3 - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files: - -step 1) to setup the LAMMPS input files, run this file: -README_setup.sh - - (Currently there is a bug which makes this step slow. - I'll fix it later -Andrew 2013-10-15.) - -step 2) to run LAMMPS, follow the instructions in this file: -README_run.sh - ------------- NOTE: There are two versions of this example. ---------------- - -Both examples use the same force-field parameters. - -1) -In this version, the force-field parameters are loaded from the "gaff.lt" file -(located in the "common" subdirectory). -This frees the user from the drudgery of manually specifying all of these -force-field details for every molecule. (However, the user must be careful -to choose @atom-type names which match AMBER GAFF conventions, -such as the "c3" and "h1" atoms, in this example.) - -2) -Alternately, there is another "hexadecane" example in the "all_atom_examples" -directory. In that example, force-field parameters are loaded from a file -named "alkanes.lt" (instead of "gaff.lt"). The "alkanes.lt" file contains -only the excerpts from "gaff.lt" which are relevant to the hydrocarbon -molcules used in that example. ("gaff.lt" contains parameters for most -small organic molecules, not just hydrocarbons.) -In this way, by editing "alkanes.lt", the user can manually control all of the -force-field details in the simulation. (Without feeling as though they are -relying on some kind of mysterious "black box" to do it for them.) - diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_run.sh deleted file mode 100755 index 8b01ab92d7..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.npt # minimization and simulation at constant pressure -lmp_linux -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_setup.sh deleted file mode 100755 index 3b7fb09901..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_setup.sh +++ /dev/null @@ -1,74 +0,0 @@ -# -------- REQUIREMENTS: --------- -# You must define your MOLTEMPLATE_PATH environment variable -# and set it to the "common" subdirectory of your moltemplate distribution. -# (See the "Installation" section in the moltemplate manual.) - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - #cp -f system.data system.in* ../ - - - # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - # --------- edit 2013-10-13 --------- - echo "-----------------------------------------------------------------" >&2 - echo "OPTIONAL STEP: PRUNING THE RESULTING MOLTEMPLATE OUTPUT TO" >&2 - echo " INCLUDE ONLY ATOMS AND TYPES WE ARE ACTUALLY USING." >&2 - # Unfortunately, as of 2013-8-28, these files contain a lot of irrelevant - # information (for atom types not present in the current system). - # For now, we can strip this out using ltemplify.py to build a new .lt file. - # THIS IS AN UGLY WORKAROUND. HOPEFULLY IN THE FUTURE, WE CAN SKIP THESE STEPS - - # do this in a temporary_directory - mkdir new_lt_file - cd new_lt_file/ - - # now run ltemplify.py - - ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt - rm -rf ../system.data ../system.in* # these old lammps files no longer needed - - # This creates a new .LT file named "system.lt" in the local directory. - - - # The ltemplify.py script also does not copy the boundary dimensions. - # We must do this manually. - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "../output_ttree/Data Boundary" >> system.lt - echo "}" >> system.lt - echo "" >> system.lt - # Now, run moltemplate on this new .LT file. - moltemplate.sh system.lt - # This will create: "system.data" "system.in.init" "system.in.settings." - - - # Move the final DATA and INput scripts to the desired location, - mv -f system.data system.in* ../../ - - # and clean up the mess - rm -rf output_ttree/ - cd .. - rm -rf new_lt_file/ - echo "---------------- DONE PRUNING MOLTEMPLATE OUTPUT ----------------" >&2 - echo "-----------------------------------------------------------------" >&2 - # --------- END OF OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - - - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - - - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/WARNING.TXT deleted file mode 100644 index def26ba765..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/WARNING.TXT +++ /dev/null @@ -1,16 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that the simulation -will reproduce the behavior of real hexadecane molecules, -(or even of hexadecane molecules simulated using AMBER, which should - be using the same force-field). - -# -------- REQUEST FOR HELP: -------- - -However, if you notice a problem with this example, please report it. -I confess I do not have a lot of experience running all-atom simulations. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2013-10-16) diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg deleted file mode 100644 index b0d31f88453d4594681cc81791d66c5c1e8c0b99..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 27017 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b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index 8cbfde6a51..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,49 +0,0 @@ - -import "gaff.lt" # <-- defines the "GAFF" force field - - -# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "c3", "h1", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). - -# The charges for the atoms in this example are all set to zero. -# In a realistic simulation, one must assign (partial) charges to each atom. - - -CH2 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 0.00 0.00 0.000 0.000 - $atom:H1 $mol:... @atom:h1 0.00 0.00 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:h1 0.00 0.00 0.6310438442242609 -0.8924307629540046 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH2 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - } - -} # CH2 - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index 2be688c5fe..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,52 +0,0 @@ - -import "gaff.lt" # <-- defines the "GAFF" force field - - -# The "gaff.lt" file is usually located in $MOLTEMPLATE_PATH (and is -# distributed with moltemplate. See the "Installation" section in the manual.) -# It contains definitions of the atoms "c3", "h1", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). - -# The charges for the atoms in this example are all set to zero. -# In a realistic simulation, one must assign (partial) charges to each atom. - - -CH3 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 0.00 0.00 0.000 0.000 - $atom:H1 $mol:... @atom:h1 0.00 0.00 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:h1 0.00 0.00 0.6310438442242609 -0.8924307629540046 - $atom:H3 $mol:... @atom:h1 0.00 -0.8924307629540046 -0.6310438442242609 0.00 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH3 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - } - -} # CH3 - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 - diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index fa4a9ac25f..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,84 +0,0 @@ -# Define the "CH2" and "CH3" objects: - -import "ch2group.lt" -import "ch3group.lt" - - - -Hexadecane inherits GAFF { - - # Create an array of 16 "CH2" objects - - monomers = new CH2.move(0,0.4431163,0) [16].rot(180,1,0,0).move(1.2533223,0,0) - - # "monomers" is a 1-dimensional array containing 16 copies of the CH2 molecule - # Each copy is rotated 180 degrees and shifted along the x axix. - # (For an explanation, read sections 7.1-7.3 of the moltemplate manual.) - # Notes: - # 1.2533223 = DeltaXc = how far each CH2 group is shifted along the axis - # 0.4431163 = DeltaYc/2 = lateral displacement of carbons along axis - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - # (Note: Alternately, instead of deleting the CH2 groups at each end, you - # could modify them by adding an extra hydrogen atom to those carbons.) - - delete monomers[0] - delete monomers[15] - monomer_begin = new CH3 - monomer_end = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomer_begin.move(0,0.4431163,0) - monomer_end.move(0,0.4431163,0).rot(180,0,0,1).move(18.7998345,0,0) - - # Note: 18.7998345 = (16-1) * DeltaXc - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomer_begin/C $atom:monomers[1]/C - $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 $atom:monomers[14]/C $atom:monomer_end/C - } - - create_var { $mol } # Define a molecule ID number for this polymer - - # This causes monomer[0], monomer[1], ... to share the same molecule-ID. - # (because in the ch2group.lt file, the "..." in "$mol:..." looks for - # a counter of type "$mol" in a parent molecule or earlier ancestor.) - -} # Hexadecane - - - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/moltemplate_files/system.lt +++ /dev/null @@ -1,18 +0,0 @@ -import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - -molecules = new Hexadecane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [2].move(31.2, 0, 0) - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.npt deleted file mode 100644 index b1791c9550..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.npt +++ /dev/null @@ -1,85 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo 50 - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 2000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 5000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. We do that here: -# We begin the simulation at 100 barr (a relatively low pressure), and -# slowly decrease it to 1 barr, maintianing the temperature at 300K. - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 30000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.nvt deleted file mode 100644 index f8b2d31d09..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/hexadecane/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1 -thermo 100 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README.TXT b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README.TXT deleted file mode 100644 index 4ab833f094..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README.TXT +++ /dev/null @@ -1,42 +0,0 @@ -This is an example of how to use "canned" force-fields in like GAFF in LAMMPS. -In this example, we specify only the atom names, bond connectivity, -(and coordinates and charge), and use moltemplate to -load the GAFF parameters from an external file (gaff.lt) -(...instead of specifying them explicitly in the molecule definition). - -The simulation consists of a mixture of isobutane and water. -Over time (less than 1 ns), the two molecules phase-separate. - -The GAFF parameters are applied only to the isobutane molecule. -(The water molecule paramters are defined explicitly in common/tip3p_2004.lt) -For this to work, make sure you have defined the MOLTEMPLATE_PATH -environment variable and set it to "common". See manual for more details.) - -# WARNING: THIS IS A PRELIMINARY EXAMPLE WHICH USES AMBER'S GAFF FORCE FIELD. -# THIS FEATURE IS CURRENTLY BEING TESTED (AS OF 2013-8-08). -# THE ABILITY TO DETECT AND ASSIGN GAFF FORCE FIELD PARAMETERS -# MOLECULES ACCORDING TO ATOM TYPE IS AN EXPERIMENTAL FEATURE -# AND CURRENTLY PROBABLY HAS BUGS (IN THE DIHEDRALS AND IMPROPERS). -# -# (In addition, I am embarassed to admit I do not understand -# atom nomenclature, and I am not sure if I am using -# the correct GAFF atom names in the isobutane molecule.) -# PLEASE REPORT BUGS AND/OR SEND CORRECTIONS. -A 2013-8-08 -# -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# 2) You must define your MOLTEMPLATE_PATH environment variable -# and set it to the "common" subdirectory of your moltemplate distribution. -# (See the "Installation" section in the moltemplate manual.) - -More detailed instructions on how to build LAMMPS input files and -run a short simulation are provided in other README files. - -step 1) -README_setup.sh - -step 2) -README_run.sh diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_run.sh deleted file mode 100755 index 8b01ab92d7..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_run.sh +++ /dev/null @@ -1,39 +0,0 @@ -# --- Running LAMMPS --- -# -------- REQUIREMENTS: --------- -# 1) This example requires building LAMMPS with the "USER-MISC" package. -# (because it makes use of "gaff.lt" which uses dihedral_style fourier) -# To do this, type "make yes-user-misc" before compiling LAMMPS. -# http://lammps.sandia.gov/doc/Section_start.html#start_3 -# -------- PREREQUISITES: -------- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.npt # minimization and simulation at constant pressure -lmp_linux -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation might be ignored when beginning the simulation at constant -# volume. (This is because restart files in LAMMPS don't always work, -# and I was spending a lot of time trying to convince people it was a -# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) -# Read the "run.in.nvt" file to find out how to use the "read_restart" -# command to load the results of the pressure-equilibration simulation, -# before beginning a constant-volume run. - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_setup.sh deleted file mode 100755 index 3c7e071652..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_setup.sh +++ /dev/null @@ -1,116 +0,0 @@ -# -------- REQUIREMENTS: --------- -# You must define your MOLTEMPLATE_PATH environment variable -# and set it to the "common" subdirectory of your moltemplate distribution. -# (See the "Installation" section in the moltemplate manual.) - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - - # FIX THE PAIR STYLES - # (Sorry, this is messy) - # - # I was forced to change the default pair-style for AMBER-force-fields (GAFF) - # from lj/charmm/coul/long to lj/charmm/coul/charmm. (This is because - # LAMMPS crashes when using lj/charmm/coul/long on a system without any - # charged particles, and users were complaining it was moltemplate's fault. - # I wish LAMMPS would not do this.) - # - # Unfortunately, this means that the "Isobutane" molecule (which uses - # AMBER's GAFF), and the "TIP3P_2004" molecule now use different pair styles. - # - # The cleanest way to fix this is to force the two molecules to use - # the same pair style. - # (Using a hybrid pair_style is not practical because that disables mixing - # rules. This would force us to add a huge list of pair_coeff commands to - # explain how TIP3P_2004 atoms interact with all of the various GAFF atoms.) - - # Add a line to systems.in.init to override the pair_style. - # Change the pair_style to "lj/charmm/coul/long 10.0 10.5 10.5". - - echo "pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5" >> system.in.init - - # Then use "sed" to replace "lj/charmm/coul/charmm" with "lj/charmm/coul/long" - sed -i 's/lj\/charmm\/coul\/charmm/lj\/charmm\/coul\/long/g' system.in.settings - - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - #cp -f system.data system.in* ../ - - - # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - # --------- edit 2013-8-28 --------- - echo "-----------------------------------------------------------------" >&2 - echo "OPTIONAL STEP: PRUNING THE RESULTING MOLTEMPLATE OUTPUT TO" >&2 - echo " INCLUDE ONLY ATOMS AND TYPES WE ARE ACTUALLY USING." >&2 - # Unfortunately, as of 2013-8-28, these files contain a lot of irrelevant - # information (for atom types not present in the current system). - # For now, we can strip this out using ltemplify.py to build a new .lt file. - # THIS IS AN UGLY WORKAROUND. HOPEFULLY IN THE FUTURE, WE CAN SKIP THESE STEPS - - # do this in a temporary_directory - mkdir new_lt_file - cd new_lt_file/ - - # now run ltemplify.py - - ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt - rm -rf ../system.data ../system.in* # these old lammps files no longer needed - - # This creates a new .LT file named "system.lt" in the local directory. - # Unfortunately, it may be missing some information because ltemplify.py - # does not understand all the commands present in a LAMMPS input script. - # If you define groups or use constraints, you must define them again. In this - # case, we must add the SHAKE constraint for the "TIP3P_2004" water molecule. - # So we have to remember the original name of the bond types and angle types. - # (For this example, SHAKE is applied to the water molecule, which is defined - # in "tip3p_2004.lt" file in the "common/" directory. Check this file.) - ATOMTYPENUM_ow=`awk '{if ($1 == "@/atom:TIP3P_2004/ow") print $2}' < ../output_ttree/ttree_assignments.txt` - ATOMTYPENUM_hw=`awk '{if ($1 == "@/atom:TIP3P_2004/hw") print $2}' < ../output_ttree/ttree_assignments.txt` - BONDTYPENUM=`awk '{if ($1 == "@/bond:TIP3P_2004/OH") print $2}' < ../output_ttree/ttree_assignments.txt` - ANGLETYPENUM=`awk '{if ($1 == "@/angle:TIP3P_2004/HOH") print $2}' < ../output_ttree/ttree_assignments.txt` - echo "" >> system.lt - echo "write_once(\"In Settings\") {" >> system.lt - echo " group tip3p type @atom:type$ATOMTYPENUM_ow @atom:type$ATOMTYPENUM_hw" >> system.lt - echo " fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:type$BONDTYPENUM a @angle:type$ANGLETYPENUM" >> system.lt - echo "}" >> system.lt - echo "" >> system.lt - - # The ltemplify.py script also does not copy the boundary dimensions. - # We must do this manually as well. - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "../output_ttree/Data Boundary" >> system.lt - echo "}" >> system.lt - echo "" >> system.lt - # Now, run moltemplate on this new .LT file. - moltemplate.sh system.lt - # This will create: "system.data" "system.in.init" "system.in.settings." - - # move the final DATA and INput scripts to the desired location, - mv -f system.data system.in* ../../ - - # and clean up the mess - rm -rf output_ttree/ - cd .. - rm -rf new_lt_file/ - echo "---------------- DONE PRUNING MOLTEMPLATE OUTPUT ----------------" >&2 - echo "-----------------------------------------------------------------" >&2 - # --------- END OF OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - - - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - - - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/all_atom_examples/AMBER_force_field_examples/waterTIP3P+isobutane/images/isobutane.jpg deleted file mode 100644 index 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called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then 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zBSv|g(mW7P36m?z4M1Q0dy@6;22Yv3kq6MSjsXCn1iIyOX@iwD1rQhvlf*afIFJZ+ zn3?G;-$Wjpd0y?*5v0ov>GBFa5Ndo@>CN{Dtc8@qD*UQ1mIbM$Y_b?8*JAec_1hY?yY8iBgPM( zA#Fwc?Wiqzg)2=mtT cnad.lt - -# The CNT (carbon nanotube) corresponds to molecule-id 2 -ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt - -# This will extract both molecules and save them as separate .LT files. -# (We can include these files later when preparing new simulations.) diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh deleted file mode 100755 index c99d4b9729..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh +++ /dev/null @@ -1,18 +0,0 @@ -# --- Running Moltemplate --- -# -- Prerequisites: -- -# The "system.lt" moltemplate file links to other ".lt" files -# files you hopefully have created earlier when you ran "ltemplify.py: -# cnad.lt and cnt.lt -# If not, carry out the instructions in "README_run_ltemplify.sh". - -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data. -# These files are the input files directly read by LAMMPS. - -# Optional: -# The "./output_ttree/" directory is full of temporary files generated by -# moltemplate. They can be useful for debugging, but are usually thrown away. - -rm -rf output_ttree/ - diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh deleted file mode 100755 index 813c406c0e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh +++ /dev/null @@ -1,16 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The "run.in.nvt" LAMMPS input script links to the input -# scripts and data files you hopefully have created earlier -# with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_run_moltemplate.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps this way: - -lmp_linux -i run.in.nvt - -# NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY -# REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY. diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt deleted file mode 100644 index 3b9be3e9c3..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt +++ /dev/null @@ -1,50 +0,0 @@ - - ------- To view the trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - - -Later, to Load a trajectory in VMD: - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it - ------ Wrap the coordinates to the unit cell - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Enter: - - DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. - LOOKUP "pbctools" FOR DETAILS. - - pbc wrap -compound res -all - pbc box - -3) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data deleted file mode 100644 index 1f18ff4aef..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data +++ /dev/null @@ -1,1157 +0,0 @@ -Created by Aysun Itai and modified by Andrew Jewett -NOTE: This file has been extensively modified. -Only the bond connectivity and atomic positions are accurate. - - 101 atoms - 134 bonds - 252 angles - 457 dihedrals - 0 impropers - - 16 atom types - 24 bond types - 50 angle types - 78 dihedral types - 0 improper types - - 0 50 xlo xhi - 0 50 ylo yhi - 0 50 zlo zhi - -Masses - - 1 10.0 - 2 10.0 # atom type names often appear - 3 10.0 # in the comments follwing - 4 10.0 # each line in the Masses section - 5 10.0 - 6 10.0 - 7 10.0 - 8 10.0 - 9 10.0 - 10 10.0 - 11 10.0 - 12 10.0 - 13 10.0 - 14 10.0 - 15 10.0 - 16 10.0 - -Atoms - -1 2 1 0.000000 12.345 10.000 4.328 -2 2 1 0.000000 12.031 11.173 5.037 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12.345 9.291 -31 2 1 0.000000 10.000 12.345 10.709 -32 2 1 0.000000 8.827 12.031 11.418 -33 2 1 0.000000 8.827 12.031 8.582 -34 2 1 0.000000 7.969 11.173 9.291 -35 2 1 0.000000 7.969 11.173 10.709 -36 2 1 0.000000 7.655 10.000 11.418 -37 2 1 0.000000 7.655 10.000 8.582 -38 2 1 0.000000 7.969 8.827 9.291 -39 2 1 0.000000 7.969 8.827 10.709 -40 2 1 0.000000 8.827 7.969 11.418 -41 2 1 0.000000 8.827 7.969 8.582 -42 2 1 0.000000 10.000 7.655 9.291 -43 2 1 0.000000 10.000 7.655 10.709 -44 2 1 0.000000 11.173 7.969 11.418 -45 2 1 0.000000 11.173 7.969 8.582 -46 2 1 0.000000 12.031 8.827 9.291 -47 2 1 0.000000 12.031 8.827 10.709 -48 2 1 0.000000 12.345 10.000 11.418 -49 2 1 0.000000 12.345 10.000 12.836 -50 2 1 0.000000 12.031 11.173 13.545 -51 2 1 0.000000 12.031 11.173 14.963 -52 2 1 0.000000 11.173 12.031 15.672 -53 2 1 0.000000 11.173 12.031 12.836 -54 2 1 0.000000 10.000 12.345 13.545 -55 2 1 0.000000 10.000 12.345 14.963 -56 2 1 0.000000 8.827 12.031 15.672 -57 2 1 0.000000 8.827 12.031 12.836 -58 2 1 0.000000 7.969 11.173 13.545 -59 2 1 0.000000 7.969 11.173 14.963 -60 2 1 0.000000 7.655 10.000 15.672 -61 2 1 0.000000 7.655 10.000 12.836 -62 2 1 0.000000 7.969 8.827 13.545 -63 2 1 0.000000 7.969 8.827 14.963 -64 2 1 0.000000 8.827 7.969 15.672 -65 2 1 0.000000 8.827 7.969 12.836 -66 2 1 0.000000 10.000 7.655 13.545 -67 2 1 0.000000 10.000 7.655 14.963 -68 2 1 0.000000 11.173 7.969 15.672 -69 2 1 0.000000 11.173 7.969 12.836 -70 2 1 0.000000 12.031 8.827 13.545 -71 2 1 0.000000 12.031 8.827 14.963 -72 2 1 0.000000 12.345 10.000 15.672 -73 1 9 -0.18 -3.365 0.678 1.133 -74 1 4 0.09 -2.854 1.624 1.417 -75 1 4 0.09 -4.302 0.58 1.719 -76 1 9 -0.09 -1.647 -0.716 0.047 -77 1 4 0.09 -1.451 -1.802 -0.11 -78 1 10 -0.18 -2.425 -0.518 1.369 -79 1 5 0.09 -1.756 -0.365 2.24 -80 1 5 0.09 -3.037 -1.427 1.561 -81 1 11 -0.09 -3.628 0.67 -0.366 -82 1 4 0.09 -3.892 1.592 -0.905 -83 1 10 -0.18 -4.015 -0.644 -0.985 -84 1 5 0.09 -4.264 -1.466 -0.292 -85 1 5 0.09 -4.56 -0.575 -1.945 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87 -426 54 85 83 81 86 -427 73 85 83 86 87 -428 23 86 76 92 97 -429 9 86 76 92 90 -430 72 87 86 76 92 -431 17 88 98 99 100 -432 17 88 98 99 101 -433 12 88 98 93 94 -434 7 88 97 92 90 -435 14 88 97 96 94 -436 29 88 89 90 92 -437 28 88 89 90 91 -438 22 89 90 92 97 -439 75 89 88 98 99 -440 77 89 88 98 93 -441 76 89 88 97 92 -442 78 89 88 97 96 -443 8 90 92 97 96 -444 4 90 89 88 98 -445 16 90 89 88 97 -446 21 91 90 92 97 -447 15 92 97 96 94 -448 2 92 97 88 98 -449 66 93 98 99 100 -450 66 93 98 99 101 -451 19 93 98 88 97 -452 27 93 94 96 97 -453 13 94 93 98 99 -454 5 95 94 93 98 -455 26 95 94 96 97 -456 3 96 97 88 98 -457 6 96 94 93 98 diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in deleted file mode 100644 index 64eef828da..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in +++ /dev/null @@ -1,49 +0,0 @@ -#Created by Aysun Itai and modified by Andrew Jewett -# NOTE: This file has been extensively modified. -# Only the bond connectivity and atomic positions are accurate. - -units real - -neigh_modify delay 2 every 1 - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmm -pair_style lj/charmm/coul/charmm 8.0 10.0 -pair_modify mix arithmetic - -read_data cnad-cnt.data - -pair_coeff 1 1 0.02 4.0 -pair_coeff 2 2 0.02 1.0 # atoms will not interact sterically -pair_coeff 3 3 0.02 2.0 # in this version of the file. -pair_coeff 4 4 0.02 2.0 # (All pair forces and atom names removed) -pair_coeff 5 5 0.02 2.0 -pair_coeff 6 6 0.02 3.0 -pair_coeff 7 7 0.02 3.0 -pair_coeff 8 8 0.02 3.0 -pair_coeff 9 9 0.02 4.0 -pair_coeff 10 10 0.02 4.0 -pair_coeff 11 11 0.02 4.0 -pair_coeff 12 12 0.02 4.0 -pair_coeff 13 13 0.02 3.0 -pair_coeff 14 14 0.02 3.0 -pair_coeff 15 15 0.02 3.0 -pair_coeff 16 16 0.02 3.0 - -group cnt type 1 -group cnad type 2-16 - -displace_atoms cnad move 0 -7 0 units box -special_bonds charmm - -velocity all create 0.0 54321 dist uniform - -thermo 1 -thermo_style multi -timestep 0.005 - -dump 1 all atom 10 cnad-cnt.dump - -run 20000 diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnt.lt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnt.lt deleted file mode 100644 index 5f53579d6d..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnt.lt +++ /dev/null @@ -1,779 +0,0 @@ -CNT { - -### LAMMPS commands for initialization -### (These can be overridden later.) - - - write_once("In Init") { - units real - atom_style full - bond_style harmonic - angle_style charmm - dihedral_style charmm - pair_style lj/charmm/coul/charmm 8.0 10.0 - pair_modify mix arithmetic - special_bonds charmm - } - - write_once("In Settings") { - pair_coeff @atom:type1 @atom:type1 0.02 4.0 - } - -### DATA sections - - - write_once("Data Masses") { - @atom:type1 10.0 - } - - write_once("Data Bond Coeffs") { - @bond:type1 2.0 1.4 - } - - write_once("Data Angle Coeffs") { - @angle:type1 0 120.0 0 2.0 - } - - write_once("Data Dihedral Coeffs") { - @dihedral:type1 0.0 2 180 1 - } - - write("Data Atoms") { - $atom:id1 $mol:id2 @atom:type1 0.000000 12.345 10.000 4.328 - $atom:id2 $mol:id2 @atom:type1 0.000000 12.031 11.173 5.037 - $atom:id3 $mol:id2 @atom:type1 0.000000 12.031 11.173 6.455 - $atom:id4 $mol:id2 @atom:type1 0.000000 11.173 12.031 7.164 - $atom:id5 $mol:id2 @atom:type1 0.000000 11.173 12.031 4.328 - $atom:id6 $mol:id2 @atom:type1 0.000000 10.000 12.345 5.037 - $atom:id7 $mol:id2 @atom:type1 0.000000 10.000 12.345 6.455 - $atom:id8 $mol:id2 @atom:type1 0.000000 8.827 12.031 7.164 - $atom:id9 $mol:id2 @atom:type1 0.000000 8.827 12.031 4.328 - $atom:id10 $mol:id2 @atom:type1 0.000000 7.969 11.173 5.037 - $atom:id11 $mol:id2 @atom:type1 0.000000 7.969 11.173 6.455 - $atom:id12 $mol:id2 @atom:type1 0.000000 7.655 10.000 7.164 - $atom:id13 $mol:id2 @atom:type1 0.000000 7.655 10.000 4.328 - $atom:id14 $mol:id2 @atom:type1 0.000000 7.969 8.827 5.037 - $atom:id15 $mol:id2 @atom:type1 0.000000 7.969 8.827 6.455 - $atom:id16 $mol:id2 @atom:type1 0.000000 8.827 7.969 7.164 - $atom:id17 $mol:id2 @atom:type1 0.000000 8.827 7.969 4.328 - $atom:id18 $mol:id2 @atom:type1 0.000000 10.000 7.655 5.037 - $atom:id19 $mol:id2 @atom:type1 0.000000 10.000 7.655 6.455 - $atom:id20 $mol:id2 @atom:type1 0.000000 11.173 7.969 7.164 - $atom:id21 $mol:id2 @atom:type1 0.000000 11.173 7.969 4.328 - $atom:id22 $mol:id2 @atom:type1 0.000000 12.031 8.827 5.037 - $atom:id23 $mol:id2 @atom:type1 0.000000 12.031 8.827 6.455 - $atom:id24 $mol:id2 @atom:type1 0.000000 12.345 10.000 7.164 - $atom:id25 $mol:id2 @atom:type1 0.000000 12.345 10.000 8.582 - $atom:id26 $mol:id2 @atom:type1 0.000000 12.031 11.173 9.291 - $atom:id27 $mol:id2 @atom:type1 0.000000 12.031 11.173 10.709 - $atom:id28 $mol:id2 @atom:type1 0.000000 11.173 12.031 11.418 - $atom:id29 $mol:id2 @atom:type1 0.000000 11.173 12.031 8.582 - $atom:id30 $mol:id2 @atom:type1 0.000000 10.000 12.345 9.291 - $atom:id31 $mol:id2 @atom:type1 0.000000 10.000 12.345 10.709 - $atom:id32 $mol:id2 @atom:type1 0.000000 8.827 12.031 11.418 - $atom:id33 $mol:id2 @atom:type1 0.000000 8.827 12.031 8.582 - $atom:id34 $mol:id2 @atom:type1 0.000000 7.969 11.173 9.291 - $atom:id35 $mol:id2 @atom:type1 0.000000 7.969 11.173 10.709 - $atom:id36 $mol:id2 @atom:type1 0.000000 7.655 10.000 11.418 - $atom:id37 $mol:id2 @atom:type1 0.000000 7.655 10.000 8.582 - $atom:id38 $mol:id2 @atom:type1 0.000000 7.969 8.827 9.291 - $atom:id39 $mol:id2 @atom:type1 0.000000 7.969 8.827 10.709 - $atom:id40 $mol:id2 @atom:type1 0.000000 8.827 7.969 11.418 - $atom:id41 $mol:id2 @atom:type1 0.000000 8.827 7.969 8.582 - $atom:id42 $mol:id2 @atom:type1 0.000000 10.000 7.655 9.291 - $atom:id43 $mol:id2 @atom:type1 0.000000 10.000 7.655 10.709 - $atom:id44 $mol:id2 @atom:type1 0.000000 11.173 7.969 11.418 - $atom:id45 $mol:id2 @atom:type1 0.000000 11.173 7.969 8.582 - $atom:id46 $mol:id2 @atom:type1 0.000000 12.031 8.827 9.291 - $atom:id47 $mol:id2 @atom:type1 0.000000 12.031 8.827 10.709 - $atom:id48 $mol:id2 @atom:type1 0.000000 12.345 10.000 11.418 - $atom:id49 $mol:id2 @atom:type1 0.000000 12.345 10.000 12.836 - $atom:id50 $mol:id2 @atom:type1 0.000000 12.031 11.173 13.545 - $atom:id51 $mol:id2 @atom:type1 0.000000 12.031 11.173 14.963 - $atom:id52 $mol:id2 @atom:type1 0.000000 11.173 12.031 15.672 - $atom:id53 $mol:id2 @atom:type1 0.000000 11.173 12.031 12.836 - $atom:id54 $mol:id2 @atom:type1 0.000000 10.000 12.345 13.545 - $atom:id55 $mol:id2 @atom:type1 0.000000 10.000 12.345 14.963 - $atom:id56 $mol:id2 @atom:type1 0.000000 8.827 12.031 15.672 - $atom:id57 $mol:id2 @atom:type1 0.000000 8.827 12.031 12.836 - $atom:id58 $mol:id2 @atom:type1 0.000000 7.969 11.173 13.545 - $atom:id59 $mol:id2 @atom:type1 0.000000 7.969 11.173 14.963 - $atom:id60 $mol:id2 @atom:type1 0.000000 7.655 10.000 15.672 - $atom:id61 $mol:id2 @atom:type1 0.000000 7.655 10.000 12.836 - $atom:id62 $mol:id2 @atom:type1 0.000000 7.969 8.827 13.545 - $atom:id63 $mol:id2 @atom:type1 0.000000 7.969 8.827 14.963 - $atom:id64 $mol:id2 @atom:type1 0.000000 8.827 7.969 15.672 - $atom:id65 $mol:id2 @atom:type1 0.000000 8.827 7.969 12.836 - $atom:id66 $mol:id2 @atom:type1 0.000000 10.000 7.655 13.545 - $atom:id67 $mol:id2 @atom:type1 0.000000 10.000 7.655 14.963 - $atom:id68 $mol:id2 @atom:type1 0.000000 11.173 7.969 15.672 - $atom:id69 $mol:id2 @atom:type1 0.000000 11.173 7.969 12.836 - $atom:id70 $mol:id2 @atom:type1 0.000000 12.031 8.827 13.545 - $atom:id71 $mol:id2 @atom:type1 0.000000 12.031 8.827 14.963 - $atom:id72 $mol:id2 @atom:type1 0.000000 12.345 10.000 15.672 - } - - write("Data Bonds") { - $bond:id1 @bond:type1 $atom:id1 $atom:id2 - $bond:id2 @bond:type1 $atom:id1 $atom:id22 - $bond:id3 @bond:type1 $atom:id2 $atom:id3 - $bond:id4 @bond:type1 $atom:id2 $atom:id5 - $bond:id5 @bond:type1 $atom:id3 $atom:id24 - $bond:id6 @bond:type1 $atom:id3 $atom:id4 - $bond:id7 @bond:type1 $atom:id4 $atom:id7 - $bond:id8 @bond:type1 $atom:id4 $atom:id29 - $bond:id9 @bond:type1 $atom:id5 $atom:id6 - $bond:id10 @bond:type1 $atom:id6 $atom:id7 - $bond:id11 @bond:type1 $atom:id6 $atom:id9 - $bond:id12 @bond:type1 $atom:id7 $atom:id8 - $bond:id13 @bond:type1 $atom:id8 $atom:id33 - $bond:id14 @bond:type1 $atom:id8 $atom:id11 - $bond:id15 @bond:type1 $atom:id9 $atom:id10 - $bond:id16 @bond:type1 $atom:id10 $atom:id13 - $bond:id17 @bond:type1 $atom:id10 $atom:id11 - $bond:id18 @bond:type1 $atom:id11 $atom:id12 - $bond:id19 @bond:type1 $atom:id12 $atom:id15 - $bond:id20 @bond:type1 $atom:id12 $atom:id37 - $bond:id21 @bond:type1 $atom:id13 $atom:id14 - $bond:id22 @bond:type1 $atom:id14 $atom:id17 - $bond:id23 @bond:type1 $atom:id14 $atom:id15 - $bond:id24 @bond:type1 $atom:id15 $atom:id16 - $bond:id25 @bond:type1 $atom:id16 $atom:id19 - $bond:id26 @bond:type1 $atom:id16 $atom:id41 - $bond:id27 @bond:type1 $atom:id17 $atom:id18 - $bond:id28 @bond:type1 $atom:id18 $atom:id21 - $bond:id29 @bond:type1 $atom:id18 $atom:id19 - $bond:id30 @bond:type1 $atom:id19 $atom:id20 - $bond:id31 @bond:type1 $atom:id20 $atom:id23 - $bond:id32 @bond:type1 $atom:id20 $atom:id45 - $bond:id33 @bond:type1 $atom:id21 $atom:id22 - $bond:id34 @bond:type1 $atom:id22 $atom:id23 - $bond:id35 @bond:type1 $atom:id23 $atom:id24 - $bond:id36 @bond:type1 $atom:id24 $atom:id25 - $bond:id37 @bond:type1 $atom:id25 $atom:id26 - $bond:id38 @bond:type1 $atom:id25 $atom:id46 - $bond:id39 @bond:type1 $atom:id26 $atom:id27 - $bond:id40 @bond:type1 $atom:id26 $atom:id29 - $bond:id41 @bond:type1 $atom:id27 $atom:id48 - $bond:id42 @bond:type1 $atom:id27 $atom:id28 - $bond:id43 @bond:type1 $atom:id28 $atom:id31 - $bond:id44 @bond:type1 $atom:id28 $atom:id53 - $bond:id45 @bond:type1 $atom:id29 $atom:id30 - $bond:id46 @bond:type1 $atom:id30 $atom:id31 - $bond:id47 @bond:type1 $atom:id30 $atom:id33 - $bond:id48 @bond:type1 $atom:id31 $atom:id32 - $bond:id49 @bond:type1 $atom:id32 $atom:id57 - $bond:id50 @bond:type1 $atom:id32 $atom:id35 - $bond:id51 @bond:type1 $atom:id33 $atom:id34 - $bond:id52 @bond:type1 $atom:id34 $atom:id37 - $bond:id53 @bond:type1 $atom:id34 $atom:id35 - $bond:id54 @bond:type1 $atom:id35 $atom:id36 - $bond:id55 @bond:type1 $atom:id36 $atom:id39 - $bond:id56 @bond:type1 $atom:id36 $atom:id61 - $bond:id57 @bond:type1 $atom:id37 $atom:id38 - $bond:id58 @bond:type1 $atom:id38 $atom:id41 - $bond:id59 @bond:type1 $atom:id38 $atom:id39 - $bond:id60 @bond:type1 $atom:id39 $atom:id40 - $bond:id61 @bond:type1 $atom:id40 $atom:id43 - $bond:id62 @bond:type1 $atom:id40 $atom:id65 - $bond:id63 @bond:type1 $atom:id41 $atom:id42 - $bond:id64 @bond:type1 $atom:id42 $atom:id45 - $bond:id65 @bond:type1 $atom:id42 $atom:id43 - $bond:id66 @bond:type1 $atom:id43 $atom:id44 - $bond:id67 @bond:type1 $atom:id44 $atom:id47 - $bond:id68 @bond:type1 $atom:id44 $atom:id69 - $bond:id69 @bond:type1 $atom:id45 $atom:id46 - $bond:id70 @bond:type1 $atom:id46 $atom:id47 - $bond:id71 @bond:type1 $atom:id47 $atom:id48 - $bond:id72 @bond:type1 $atom:id48 $atom:id49 - $bond:id73 @bond:type1 $atom:id49 $atom:id50 - $bond:id74 @bond:type1 $atom:id49 $atom:id70 - $bond:id75 @bond:type1 $atom:id50 $atom:id51 - $bond:id76 @bond:type1 $atom:id50 $atom:id53 - $bond:id77 @bond:type1 $atom:id51 $atom:id72 - $bond:id78 @bond:type1 $atom:id51 $atom:id52 - $bond:id79 @bond:type1 $atom:id52 $atom:id55 - $bond:id80 @bond:type1 $atom:id53 $atom:id54 - $bond:id81 @bond:type1 $atom:id54 $atom:id55 - $bond:id82 @bond:type1 $atom:id54 $atom:id57 - $bond:id83 @bond:type1 $atom:id55 $atom:id56 - $bond:id84 @bond:type1 $atom:id56 $atom:id59 - $bond:id85 @bond:type1 $atom:id57 $atom:id58 - $bond:id86 @bond:type1 $atom:id58 $atom:id61 - $bond:id87 @bond:type1 $atom:id58 $atom:id59 - $bond:id88 @bond:type1 $atom:id59 $atom:id60 - $bond:id89 @bond:type1 $atom:id60 $atom:id63 - $bond:id90 @bond:type1 $atom:id61 $atom:id62 - $bond:id91 @bond:type1 $atom:id62 $atom:id65 - $bond:id92 @bond:type1 $atom:id62 $atom:id63 - $bond:id93 @bond:type1 $atom:id63 $atom:id64 - $bond:id94 @bond:type1 $atom:id64 $atom:id67 - $bond:id95 @bond:type1 $atom:id65 $atom:id66 - $bond:id96 @bond:type1 $atom:id66 $atom:id69 - $bond:id97 @bond:type1 $atom:id66 $atom:id67 - $bond:id98 @bond:type1 $atom:id67 $atom:id68 - $bond:id99 @bond:type1 $atom:id68 $atom:id71 - $bond:id100 @bond:type1 $atom:id69 $atom:id70 - $bond:id101 @bond:type1 $atom:id70 $atom:id71 - $bond:id102 @bond:type1 $atom:id71 $atom:id72 - } - - write("Data Angles") { - $angle:id1 @angle:type1 $atom:id2 $atom:id1 $atom:id22 - $angle:id2 @angle:type1 $atom:id1 $atom:id2 $atom:id3 - $angle:id3 @angle:type1 $atom:id1 $atom:id2 $atom:id5 - $angle:id4 @angle:type1 $atom:id3 $atom:id2 $atom:id5 - $angle:id5 @angle:type1 $atom:id2 $atom:id3 $atom:id24 - $angle:id6 @angle:type1 $atom:id2 $atom:id3 $atom:id4 - $angle:id7 @angle:type1 $atom:id4 $atom:id3 $atom:id24 - $angle:id8 @angle:type1 $atom:id3 $atom:id4 $atom:id7 - $angle:id9 @angle:type1 $atom:id3 $atom:id4 $atom:id29 - $angle:id10 @angle:type1 $atom:id7 $atom:id4 $atom:id29 - $angle:id11 @angle:type1 $atom:id2 $atom:id5 $atom:id6 - $angle:id12 @angle:type1 $atom:id5 $atom:id6 $atom:id7 - $angle:id13 @angle:type1 $atom:id5 $atom:id6 $atom:id9 - $angle:id14 @angle:type1 $atom:id7 $atom:id6 $atom:id9 - $angle:id15 @angle:type1 $atom:id4 $atom:id7 $atom:id6 - $angle:id16 @angle:type1 $atom:id4 $atom:id7 $atom:id8 - $angle:id17 @angle:type1 $atom:id6 $atom:id7 $atom:id8 - $angle:id18 @angle:type1 $atom:id7 $atom:id8 $atom:id33 - $angle:id19 @angle:type1 $atom:id7 $atom:id8 $atom:id11 - $angle:id20 @angle:type1 $atom:id11 $atom:id8 $atom:id33 - $angle:id21 @angle:type1 $atom:id6 $atom:id9 $atom:id10 - $angle:id22 @angle:type1 $atom:id9 $atom:id10 $atom:id13 - $angle:id23 @angle:type1 $atom:id9 $atom:id10 $atom:id11 - $angle:id24 @angle:type1 $atom:id11 $atom:id10 $atom:id13 - $angle:id25 @angle:type1 $atom:id8 $atom:id11 $atom:id10 - $angle:id26 @angle:type1 $atom:id8 $atom:id11 $atom:id12 - $angle:id27 @angle:type1 $atom:id10 $atom:id11 $atom:id12 - $angle:id28 @angle:type1 $atom:id11 $atom:id12 $atom:id15 - $angle:id29 @angle:type1 $atom:id11 $atom:id12 $atom:id37 - $angle:id30 @angle:type1 $atom:id15 $atom:id12 $atom:id37 - $angle:id31 @angle:type1 $atom:id10 $atom:id13 $atom:id14 - $angle:id32 @angle:type1 $atom:id13 $atom:id14 $atom:id17 - $angle:id33 @angle:type1 $atom:id13 $atom:id14 $atom:id15 - $angle:id34 @angle:type1 $atom:id15 $atom:id14 $atom:id17 - $angle:id35 @angle:type1 $atom:id12 $atom:id15 $atom:id14 - $angle:id36 @angle:type1 $atom:id12 $atom:id15 $atom:id16 - $angle:id37 @angle:type1 $atom:id14 $atom:id15 $atom:id16 - $angle:id38 @angle:type1 $atom:id15 $atom:id16 $atom:id19 - $angle:id39 @angle:type1 $atom:id15 $atom:id16 $atom:id41 - $angle:id40 @angle:type1 $atom:id19 $atom:id16 $atom:id41 - $angle:id41 @angle:type1 $atom:id14 $atom:id17 $atom:id18 - $angle:id42 @angle:type1 $atom:id17 $atom:id18 $atom:id21 - $angle:id43 @angle:type1 $atom:id17 $atom:id18 $atom:id19 - $angle:id44 @angle:type1 $atom:id19 $atom:id18 $atom:id21 - $angle:id45 @angle:type1 $atom:id16 $atom:id19 $atom:id18 - $angle:id46 @angle:type1 $atom:id16 $atom:id19 $atom:id20 - $angle:id47 @angle:type1 $atom:id18 $atom:id19 $atom:id20 - $angle:id48 @angle:type1 $atom:id19 $atom:id20 $atom:id23 - $angle:id49 @angle:type1 $atom:id19 $atom:id20 $atom:id45 - $angle:id50 @angle:type1 $atom:id23 $atom:id20 $atom:id45 - $angle:id51 @angle:type1 $atom:id18 $atom:id21 $atom:id22 - $angle:id52 @angle:type1 $atom:id1 $atom:id22 $atom:id21 - $angle:id53 @angle:type1 $atom:id1 $atom:id22 $atom:id23 - $angle:id54 @angle:type1 $atom:id21 $atom:id22 $atom:id23 - $angle:id55 @angle:type1 $atom:id20 $atom:id23 $atom:id22 - $angle:id56 @angle:type1 $atom:id20 $atom:id23 $atom:id24 - $angle:id57 @angle:type1 $atom:id22 $atom:id23 $atom:id24 - $angle:id58 @angle:type1 $atom:id3 $atom:id24 $atom:id23 - $angle:id59 @angle:type1 $atom:id3 $atom:id24 $atom:id25 - $angle:id60 @angle:type1 $atom:id23 $atom:id24 $atom:id25 - $angle:id61 @angle:type1 $atom:id24 $atom:id25 $atom:id26 - $angle:id62 @angle:type1 $atom:id24 $atom:id25 $atom:id46 - $angle:id63 @angle:type1 $atom:id26 $atom:id25 $atom:id46 - $angle:id64 @angle:type1 $atom:id25 $atom:id26 $atom:id27 - $angle:id65 @angle:type1 $atom:id25 $atom:id26 $atom:id29 - $angle:id66 @angle:type1 $atom:id27 $atom:id26 $atom:id29 - $angle:id67 @angle:type1 $atom:id26 $atom:id27 $atom:id48 - $angle:id68 @angle:type1 $atom:id26 $atom:id27 $atom:id28 - $angle:id69 @angle:type1 $atom:id28 $atom:id27 $atom:id48 - $angle:id70 @angle:type1 $atom:id27 $atom:id28 $atom:id31 - $angle:id71 @angle:type1 $atom:id27 $atom:id28 $atom:id53 - $angle:id72 @angle:type1 $atom:id31 $atom:id28 $atom:id53 - $angle:id73 @angle:type1 $atom:id4 $atom:id29 $atom:id26 - $angle:id74 @angle:type1 $atom:id4 $atom:id29 $atom:id30 - $angle:id75 @angle:type1 $atom:id26 $atom:id29 $atom:id30 - $angle:id76 @angle:type1 $atom:id29 $atom:id30 $atom:id31 - $angle:id77 @angle:type1 $atom:id29 $atom:id30 $atom:id33 - $angle:id78 @angle:type1 $atom:id31 $atom:id30 $atom:id33 - $angle:id79 @angle:type1 $atom:id28 $atom:id31 $atom:id30 - $angle:id80 @angle:type1 $atom:id28 $atom:id31 $atom:id32 - $angle:id81 @angle:type1 $atom:id30 $atom:id31 $atom:id32 - $angle:id82 @angle:type1 $atom:id31 $atom:id32 $atom:id57 - $angle:id83 @angle:type1 $atom:id31 $atom:id32 $atom:id35 - $angle:id84 @angle:type1 $atom:id35 $atom:id32 $atom:id57 - $angle:id85 @angle:type1 $atom:id8 $atom:id33 $atom:id30 - $angle:id86 @angle:type1 $atom:id8 $atom:id33 $atom:id34 - $angle:id87 @angle:type1 $atom:id30 $atom:id33 $atom:id34 - $angle:id88 @angle:type1 $atom:id33 $atom:id34 $atom:id37 - $angle:id89 @angle:type1 $atom:id33 $atom:id34 $atom:id35 - $angle:id90 @angle:type1 $atom:id35 $atom:id34 $atom:id37 - $angle:id91 @angle:type1 $atom:id32 $atom:id35 $atom:id34 - $angle:id92 @angle:type1 $atom:id32 $atom:id35 $atom:id36 - $angle:id93 @angle:type1 $atom:id34 $atom:id35 $atom:id36 - $angle:id94 @angle:type1 $atom:id35 $atom:id36 $atom:id39 - $angle:id95 @angle:type1 $atom:id35 $atom:id36 $atom:id61 - $angle:id96 @angle:type1 $atom:id39 $atom:id36 $atom:id61 - $angle:id97 @angle:type1 $atom:id12 $atom:id37 $atom:id34 - $angle:id98 @angle:type1 $atom:id12 $atom:id37 $atom:id38 - $angle:id99 @angle:type1 $atom:id34 $atom:id37 $atom:id38 - $angle:id100 @angle:type1 $atom:id37 $atom:id38 $atom:id41 - $angle:id101 @angle:type1 $atom:id37 $atom:id38 $atom:id39 - $angle:id102 @angle:type1 $atom:id39 $atom:id38 $atom:id41 - $angle:id103 @angle:type1 $atom:id36 $atom:id39 $atom:id38 - $angle:id104 @angle:type1 $atom:id36 $atom:id39 $atom:id40 - $angle:id105 @angle:type1 $atom:id38 $atom:id39 $atom:id40 - $angle:id106 @angle:type1 $atom:id39 $atom:id40 $atom:id43 - $angle:id107 @angle:type1 $atom:id39 $atom:id40 $atom:id65 - $angle:id108 @angle:type1 $atom:id43 $atom:id40 $atom:id65 - $angle:id109 @angle:type1 $atom:id16 $atom:id41 $atom:id38 - $angle:id110 @angle:type1 $atom:id16 $atom:id41 $atom:id42 - $angle:id111 @angle:type1 $atom:id38 $atom:id41 $atom:id42 - $angle:id112 @angle:type1 $atom:id41 $atom:id42 $atom:id45 - $angle:id113 @angle:type1 $atom:id41 $atom:id42 $atom:id43 - $angle:id114 @angle:type1 $atom:id43 $atom:id42 $atom:id45 - $angle:id115 @angle:type1 $atom:id40 $atom:id43 $atom:id42 - $angle:id116 @angle:type1 $atom:id40 $atom:id43 $atom:id44 - $angle:id117 @angle:type1 $atom:id42 $atom:id43 $atom:id44 - $angle:id118 @angle:type1 $atom:id43 $atom:id44 $atom:id47 - $angle:id119 @angle:type1 $atom:id43 $atom:id44 $atom:id69 - $angle:id120 @angle:type1 $atom:id47 $atom:id44 $atom:id69 - $angle:id121 @angle:type1 $atom:id20 $atom:id45 $atom:id42 - $angle:id122 @angle:type1 $atom:id20 $atom:id45 $atom:id46 - $angle:id123 @angle:type1 $atom:id42 $atom:id45 $atom:id46 - $angle:id124 @angle:type1 $atom:id25 $atom:id46 $atom:id45 - $angle:id125 @angle:type1 $atom:id25 $atom:id46 $atom:id47 - $angle:id126 @angle:type1 $atom:id45 $atom:id46 $atom:id47 - $angle:id127 @angle:type1 $atom:id44 $atom:id47 $atom:id46 - $angle:id128 @angle:type1 $atom:id44 $atom:id47 $atom:id48 - $angle:id129 @angle:type1 $atom:id46 $atom:id47 $atom:id48 - $angle:id130 @angle:type1 $atom:id27 $atom:id48 $atom:id47 - $angle:id131 @angle:type1 $atom:id27 $atom:id48 $atom:id49 - $angle:id132 @angle:type1 $atom:id47 $atom:id48 $atom:id49 - $angle:id133 @angle:type1 $atom:id48 $atom:id49 $atom:id50 - $angle:id134 @angle:type1 $atom:id48 $atom:id49 $atom:id70 - $angle:id135 @angle:type1 $atom:id50 $atom:id49 $atom:id70 - $angle:id136 @angle:type1 $atom:id49 $atom:id50 $atom:id51 - $angle:id137 @angle:type1 $atom:id49 $atom:id50 $atom:id53 - $angle:id138 @angle:type1 $atom:id51 $atom:id50 $atom:id53 - $angle:id139 @angle:type1 $atom:id50 $atom:id51 $atom:id72 - $angle:id140 @angle:type1 $atom:id50 $atom:id51 $atom:id52 - $angle:id141 @angle:type1 $atom:id52 $atom:id51 $atom:id72 - $angle:id142 @angle:type1 $atom:id51 $atom:id52 $atom:id55 - $angle:id143 @angle:type1 $atom:id28 $atom:id53 $atom:id50 - $angle:id144 @angle:type1 $atom:id28 $atom:id53 $atom:id54 - $angle:id145 @angle:type1 $atom:id50 $atom:id53 $atom:id54 - $angle:id146 @angle:type1 $atom:id53 $atom:id54 $atom:id55 - $angle:id147 @angle:type1 $atom:id53 $atom:id54 $atom:id57 - $angle:id148 @angle:type1 $atom:id55 $atom:id54 $atom:id57 - $angle:id149 @angle:type1 $atom:id52 $atom:id55 $atom:id54 - $angle:id150 @angle:type1 $atom:id52 $atom:id55 $atom:id56 - $angle:id151 @angle:type1 $atom:id54 $atom:id55 $atom:id56 - $angle:id152 @angle:type1 $atom:id55 $atom:id56 $atom:id59 - $angle:id153 @angle:type1 $atom:id32 $atom:id57 $atom:id54 - $angle:id154 @angle:type1 $atom:id32 $atom:id57 $atom:id58 - $angle:id155 @angle:type1 $atom:id54 $atom:id57 $atom:id58 - $angle:id156 @angle:type1 $atom:id57 $atom:id58 $atom:id61 - $angle:id157 @angle:type1 $atom:id57 $atom:id58 $atom:id59 - $angle:id158 @angle:type1 $atom:id59 $atom:id58 $atom:id61 - $angle:id159 @angle:type1 $atom:id56 $atom:id59 $atom:id58 - $angle:id160 @angle:type1 $atom:id56 $atom:id59 $atom:id60 - $angle:id161 @angle:type1 $atom:id58 $atom:id59 $atom:id60 - $angle:id162 @angle:type1 $atom:id59 $atom:id60 $atom:id63 - $angle:id163 @angle:type1 $atom:id36 $atom:id61 $atom:id58 - $angle:id164 @angle:type1 $atom:id36 $atom:id61 $atom:id62 - $angle:id165 @angle:type1 $atom:id58 $atom:id61 $atom:id62 - $angle:id166 @angle:type1 $atom:id61 $atom:id62 $atom:id65 - $angle:id167 @angle:type1 $atom:id61 $atom:id62 $atom:id63 - $angle:id168 @angle:type1 $atom:id63 $atom:id62 $atom:id65 - $angle:id169 @angle:type1 $atom:id60 $atom:id63 $atom:id62 - $angle:id170 @angle:type1 $atom:id60 $atom:id63 $atom:id64 - $angle:id171 @angle:type1 $atom:id62 $atom:id63 $atom:id64 - $angle:id172 @angle:type1 $atom:id63 $atom:id64 $atom:id67 - $angle:id173 @angle:type1 $atom:id40 $atom:id65 $atom:id62 - $angle:id174 @angle:type1 $atom:id40 $atom:id65 $atom:id66 - $angle:id175 @angle:type1 $atom:id62 $atom:id65 $atom:id66 - $angle:id176 @angle:type1 $atom:id65 $atom:id66 $atom:id69 - $angle:id177 @angle:type1 $atom:id65 $atom:id66 $atom:id67 - $angle:id178 @angle:type1 $atom:id67 $atom:id66 $atom:id69 - $angle:id179 @angle:type1 $atom:id64 $atom:id67 $atom:id66 - $angle:id180 @angle:type1 $atom:id64 $atom:id67 $atom:id68 - $angle:id181 @angle:type1 $atom:id66 $atom:id67 $atom:id68 - $angle:id182 @angle:type1 $atom:id67 $atom:id68 $atom:id71 - $angle:id183 @angle:type1 $atom:id44 $atom:id69 $atom:id66 - $angle:id184 @angle:type1 $atom:id44 $atom:id69 $atom:id70 - $angle:id185 @angle:type1 $atom:id66 $atom:id69 $atom:id70 - $angle:id186 @angle:type1 $atom:id49 $atom:id70 $atom:id69 - $angle:id187 @angle:type1 $atom:id49 $atom:id70 $atom:id71 - $angle:id188 @angle:type1 $atom:id69 $atom:id70 $atom:id71 - $angle:id189 @angle:type1 $atom:id68 $atom:id71 $atom:id70 - $angle:id190 @angle:type1 $atom:id68 $atom:id71 $atom:id72 - $angle:id191 @angle:type1 $atom:id70 $atom:id71 $atom:id72 - $angle:id192 @angle:type1 $atom:id51 $atom:id72 $atom:id71 - } - - write("Data Dihedrals") { - $dihedral:id1 @dihedral:type1 $atom:id22 $atom:id1 $atom:id2 $atom:id3 - $dihedral:id2 @dihedral:type1 $atom:id22 $atom:id1 $atom:id2 $atom:id5 - $dihedral:id3 @dihedral:type1 $atom:id2 $atom:id1 $atom:id22 $atom:id21 - $dihedral:id4 @dihedral:type1 $atom:id2 $atom:id1 $atom:id22 $atom:id23 - $dihedral:id5 @dihedral:type1 $atom:id1 $atom:id2 $atom:id3 $atom:id24 - $dihedral:id6 @dihedral:type1 $atom:id1 $atom:id2 $atom:id3 $atom:id4 - $dihedral:id7 @dihedral:type1 $atom:id5 $atom:id2 $atom:id3 $atom:id24 - $dihedral:id8 @dihedral:type1 $atom:id5 $atom:id2 $atom:id3 $atom:id4 - $dihedral:id9 @dihedral:type1 $atom:id1 $atom:id2 $atom:id5 $atom:id6 - $dihedral:id10 @dihedral:type1 $atom:id3 $atom:id2 $atom:id5 $atom:id6 - $dihedral:id11 @dihedral:type1 $atom:id2 $atom:id3 $atom:id24 $atom:id23 - $dihedral:id12 @dihedral:type1 $atom:id2 $atom:id3 $atom:id24 $atom:id25 - $dihedral:id13 @dihedral:type1 $atom:id4 $atom:id3 $atom:id24 $atom:id23 - $dihedral:id14 @dihedral:type1 $atom:id4 $atom:id3 $atom:id24 $atom:id25 - $dihedral:id15 @dihedral:type1 $atom:id2 $atom:id3 $atom:id4 $atom:id7 - $dihedral:id16 @dihedral:type1 $atom:id2 $atom:id3 $atom:id4 $atom:id29 - $dihedral:id17 @dihedral:type1 $atom:id24 $atom:id3 $atom:id4 $atom:id7 - $dihedral:id18 @dihedral:type1 $atom:id24 $atom:id3 $atom:id4 $atom:id29 - $dihedral:id19 @dihedral:type1 $atom:id3 $atom:id4 $atom:id7 $atom:id6 - $dihedral:id20 @dihedral:type1 $atom:id3 $atom:id4 $atom:id7 $atom:id8 - $dihedral:id21 @dihedral:type1 $atom:id29 $atom:id4 $atom:id7 $atom:id6 - $dihedral:id22 @dihedral:type1 $atom:id29 $atom:id4 $atom:id7 $atom:id8 - $dihedral:id23 @dihedral:type1 $atom:id3 $atom:id4 $atom:id29 $atom:id26 - $dihedral:id24 @dihedral:type1 $atom:id3 $atom:id4 $atom:id29 $atom:id30 - $dihedral:id25 @dihedral:type1 $atom:id7 $atom:id4 $atom:id29 $atom:id26 - $dihedral:id26 @dihedral:type1 $atom:id7 $atom:id4 $atom:id29 $atom:id30 - $dihedral:id27 @dihedral:type1 $atom:id2 $atom:id5 $atom:id6 $atom:id7 - $dihedral:id28 @dihedral:type1 $atom:id2 $atom:id5 $atom:id6 $atom:id9 - $dihedral:id29 @dihedral:type1 $atom:id5 $atom:id6 $atom:id7 $atom:id4 - $dihedral:id30 @dihedral:type1 $atom:id5 $atom:id6 $atom:id7 $atom:id8 - $dihedral:id31 @dihedral:type1 $atom:id9 $atom:id6 $atom:id7 $atom:id4 - $dihedral:id32 @dihedral:type1 $atom:id9 $atom:id6 $atom:id7 $atom:id8 - $dihedral:id33 @dihedral:type1 $atom:id5 $atom:id6 $atom:id9 $atom:id10 - $dihedral:id34 @dihedral:type1 $atom:id7 $atom:id6 $atom:id9 $atom:id10 - $dihedral:id35 @dihedral:type1 $atom:id4 $atom:id7 $atom:id8 $atom:id33 - $dihedral:id36 @dihedral:type1 $atom:id4 $atom:id7 $atom:id8 $atom:id11 - $dihedral:id37 @dihedral:type1 $atom:id6 $atom:id7 $atom:id8 $atom:id33 - $dihedral:id38 @dihedral:type1 $atom:id6 $atom:id7 $atom:id8 $atom:id11 - $dihedral:id39 @dihedral:type1 $atom:id7 $atom:id8 $atom:id33 $atom:id30 - $dihedral:id40 @dihedral:type1 $atom:id7 $atom:id8 $atom:id33 $atom:id34 - $dihedral:id41 @dihedral:type1 $atom:id11 $atom:id8 $atom:id33 $atom:id30 - $dihedral:id42 @dihedral:type1 $atom:id11 $atom:id8 $atom:id33 $atom:id34 - $dihedral:id43 @dihedral:type1 $atom:id7 $atom:id8 $atom:id11 $atom:id10 - $dihedral:id44 @dihedral:type1 $atom:id7 $atom:id8 $atom:id11 $atom:id12 - $dihedral:id45 @dihedral:type1 $atom:id33 $atom:id8 $atom:id11 $atom:id10 - $dihedral:id46 @dihedral:type1 $atom:id33 $atom:id8 $atom:id11 $atom:id12 - $dihedral:id47 @dihedral:type1 $atom:id6 $atom:id9 $atom:id10 $atom:id13 - $dihedral:id48 @dihedral:type1 $atom:id6 $atom:id9 $atom:id10 $atom:id11 - $dihedral:id49 @dihedral:type1 $atom:id9 $atom:id10 $atom:id13 $atom:id14 - $dihedral:id50 @dihedral:type1 $atom:id11 $atom:id10 $atom:id13 $atom:id14 - $dihedral:id51 @dihedral:type1 $atom:id9 $atom:id10 $atom:id11 $atom:id8 - $dihedral:id52 @dihedral:type1 $atom:id9 $atom:id10 $atom:id11 $atom:id12 - $dihedral:id53 @dihedral:type1 $atom:id13 $atom:id10 $atom:id11 $atom:id8 - $dihedral:id54 @dihedral:type1 $atom:id13 $atom:id10 $atom:id11 $atom:id12 - $dihedral:id55 @dihedral:type1 $atom:id8 $atom:id11 $atom:id12 $atom:id15 - $dihedral:id56 @dihedral:type1 $atom:id8 $atom:id11 $atom:id12 $atom:id37 - $dihedral:id57 @dihedral:type1 $atom:id10 $atom:id11 $atom:id12 $atom:id15 - $dihedral:id58 @dihedral:type1 $atom:id10 $atom:id11 $atom:id12 $atom:id37 - $dihedral:id59 @dihedral:type1 $atom:id11 $atom:id12 $atom:id15 $atom:id14 - $dihedral:id60 @dihedral:type1 $atom:id11 $atom:id12 $atom:id15 $atom:id16 - $dihedral:id61 @dihedral:type1 $atom:id37 $atom:id12 $atom:id15 $atom:id14 - $dihedral:id62 @dihedral:type1 $atom:id37 $atom:id12 $atom:id15 $atom:id16 - $dihedral:id63 @dihedral:type1 $atom:id11 $atom:id12 $atom:id37 $atom:id34 - $dihedral:id64 @dihedral:type1 $atom:id11 $atom:id12 $atom:id37 $atom:id38 - $dihedral:id65 @dihedral:type1 $atom:id15 $atom:id12 $atom:id37 $atom:id34 - $dihedral:id66 @dihedral:type1 $atom:id15 $atom:id12 $atom:id37 $atom:id38 - $dihedral:id67 @dihedral:type1 $atom:id10 $atom:id13 $atom:id14 $atom:id17 - $dihedral:id68 @dihedral:type1 $atom:id10 $atom:id13 $atom:id14 $atom:id15 - $dihedral:id69 @dihedral:type1 $atom:id13 $atom:id14 $atom:id17 $atom:id18 - $dihedral:id70 @dihedral:type1 $atom:id15 $atom:id14 $atom:id17 $atom:id18 - $dihedral:id71 @dihedral:type1 $atom:id13 $atom:id14 $atom:id15 $atom:id12 - $dihedral:id72 @dihedral:type1 $atom:id13 $atom:id14 $atom:id15 $atom:id16 - $dihedral:id73 @dihedral:type1 $atom:id17 $atom:id14 $atom:id15 $atom:id12 - $dihedral:id74 @dihedral:type1 $atom:id17 $atom:id14 $atom:id15 $atom:id16 - $dihedral:id75 @dihedral:type1 $atom:id12 $atom:id15 $atom:id16 $atom:id19 - $dihedral:id76 @dihedral:type1 $atom:id12 $atom:id15 $atom:id16 $atom:id41 - $dihedral:id77 @dihedral:type1 $atom:id14 $atom:id15 $atom:id16 $atom:id19 - $dihedral:id78 @dihedral:type1 $atom:id14 $atom:id15 $atom:id16 $atom:id41 - $dihedral:id79 @dihedral:type1 $atom:id15 $atom:id16 $atom:id19 $atom:id18 - $dihedral:id80 @dihedral:type1 $atom:id15 $atom:id16 $atom:id19 $atom:id20 - $dihedral:id81 @dihedral:type1 $atom:id41 $atom:id16 $atom:id19 $atom:id18 - $dihedral:id82 @dihedral:type1 $atom:id41 $atom:id16 $atom:id19 $atom:id20 - $dihedral:id83 @dihedral:type1 $atom:id15 $atom:id16 $atom:id41 $atom:id38 - $dihedral:id84 @dihedral:type1 $atom:id15 $atom:id16 $atom:id41 $atom:id42 - $dihedral:id85 @dihedral:type1 $atom:id19 $atom:id16 $atom:id41 $atom:id38 - $dihedral:id86 @dihedral:type1 $atom:id19 $atom:id16 $atom:id41 $atom:id42 - $dihedral:id87 @dihedral:type1 $atom:id14 $atom:id17 $atom:id18 $atom:id21 - $dihedral:id88 @dihedral:type1 $atom:id14 $atom:id17 $atom:id18 $atom:id19 - $dihedral:id89 @dihedral:type1 $atom:id17 $atom:id18 $atom:id21 $atom:id22 - $dihedral:id90 @dihedral:type1 $atom:id19 $atom:id18 $atom:id21 $atom:id22 - $dihedral:id91 @dihedral:type1 $atom:id17 $atom:id18 $atom:id19 $atom:id16 - $dihedral:id92 @dihedral:type1 $atom:id17 $atom:id18 $atom:id19 $atom:id20 - $dihedral:id93 @dihedral:type1 $atom:id21 $atom:id18 $atom:id19 $atom:id16 - $dihedral:id94 @dihedral:type1 $atom:id21 $atom:id18 $atom:id19 $atom:id20 - $dihedral:id95 @dihedral:type1 $atom:id16 $atom:id19 $atom:id20 $atom:id23 - $dihedral:id96 @dihedral:type1 $atom:id16 $atom:id19 $atom:id20 $atom:id45 - $dihedral:id97 @dihedral:type1 $atom:id18 $atom:id19 $atom:id20 $atom:id23 - $dihedral:id98 @dihedral:type1 $atom:id18 $atom:id19 $atom:id20 $atom:id45 - $dihedral:id99 @dihedral:type1 $atom:id19 $atom:id20 $atom:id23 $atom:id22 - $dihedral:id100 @dihedral:type1 $atom:id19 $atom:id20 $atom:id23 $atom:id24 - $dihedral:id101 @dihedral:type1 $atom:id45 $atom:id20 $atom:id23 $atom:id22 - $dihedral:id102 @dihedral:type1 $atom:id45 $atom:id20 $atom:id23 $atom:id24 - $dihedral:id103 @dihedral:type1 $atom:id19 $atom:id20 $atom:id45 $atom:id42 - $dihedral:id104 @dihedral:type1 $atom:id19 $atom:id20 $atom:id45 $atom:id46 - $dihedral:id105 @dihedral:type1 $atom:id23 $atom:id20 $atom:id45 $atom:id42 - $dihedral:id106 @dihedral:type1 $atom:id23 $atom:id20 $atom:id45 $atom:id46 - $dihedral:id107 @dihedral:type1 $atom:id18 $atom:id21 $atom:id22 $atom:id1 - $dihedral:id108 @dihedral:type1 $atom:id18 $atom:id21 $atom:id22 $atom:id23 - $dihedral:id109 @dihedral:type1 $atom:id1 $atom:id22 $atom:id23 $atom:id20 - $dihedral:id110 @dihedral:type1 $atom:id1 $atom:id22 $atom:id23 $atom:id24 - $dihedral:id111 @dihedral:type1 $atom:id21 $atom:id22 $atom:id23 $atom:id20 - $dihedral:id112 @dihedral:type1 $atom:id21 $atom:id22 $atom:id23 $atom:id24 - $dihedral:id113 @dihedral:type1 $atom:id20 $atom:id23 $atom:id24 $atom:id3 - $dihedral:id114 @dihedral:type1 $atom:id20 $atom:id23 $atom:id24 $atom:id25 - $dihedral:id115 @dihedral:type1 $atom:id22 $atom:id23 $atom:id24 $atom:id3 - $dihedral:id116 @dihedral:type1 $atom:id22 $atom:id23 $atom:id24 $atom:id25 - $dihedral:id117 @dihedral:type1 $atom:id3 $atom:id24 $atom:id25 $atom:id26 - $dihedral:id118 @dihedral:type1 $atom:id3 $atom:id24 $atom:id25 $atom:id46 - $dihedral:id119 @dihedral:type1 $atom:id23 $atom:id24 $atom:id25 $atom:id26 - $dihedral:id120 @dihedral:type1 $atom:id23 $atom:id24 $atom:id25 $atom:id46 - $dihedral:id121 @dihedral:type1 $atom:id24 $atom:id25 $atom:id26 $atom:id27 - $dihedral:id122 @dihedral:type1 $atom:id24 $atom:id25 $atom:id26 $atom:id29 - $dihedral:id123 @dihedral:type1 $atom:id46 $atom:id25 $atom:id26 $atom:id27 - $dihedral:id124 @dihedral:type1 $atom:id46 $atom:id25 $atom:id26 $atom:id29 - $dihedral:id125 @dihedral:type1 $atom:id24 $atom:id25 $atom:id46 $atom:id45 - $dihedral:id126 @dihedral:type1 $atom:id24 $atom:id25 $atom:id46 $atom:id47 - $dihedral:id127 @dihedral:type1 $atom:id26 $atom:id25 $atom:id46 $atom:id45 - $dihedral:id128 @dihedral:type1 $atom:id26 $atom:id25 $atom:id46 $atom:id47 - $dihedral:id129 @dihedral:type1 $atom:id25 $atom:id26 $atom:id27 $atom:id48 - $dihedral:id130 @dihedral:type1 $atom:id25 $atom:id26 $atom:id27 $atom:id28 - $dihedral:id131 @dihedral:type1 $atom:id29 $atom:id26 $atom:id27 $atom:id48 - $dihedral:id132 @dihedral:type1 $atom:id29 $atom:id26 $atom:id27 $atom:id28 - $dihedral:id133 @dihedral:type1 $atom:id25 $atom:id26 $atom:id29 $atom:id4 - $dihedral:id134 @dihedral:type1 $atom:id25 $atom:id26 $atom:id29 $atom:id30 - $dihedral:id135 @dihedral:type1 $atom:id27 $atom:id26 $atom:id29 $atom:id4 - $dihedral:id136 @dihedral:type1 $atom:id27 $atom:id26 $atom:id29 $atom:id30 - $dihedral:id137 @dihedral:type1 $atom:id26 $atom:id27 $atom:id48 $atom:id47 - $dihedral:id138 @dihedral:type1 $atom:id26 $atom:id27 $atom:id48 $atom:id49 - $dihedral:id139 @dihedral:type1 $atom:id28 $atom:id27 $atom:id48 $atom:id47 - $dihedral:id140 @dihedral:type1 $atom:id28 $atom:id27 $atom:id48 $atom:id49 - $dihedral:id141 @dihedral:type1 $atom:id26 $atom:id27 $atom:id28 $atom:id31 - $dihedral:id142 @dihedral:type1 $atom:id26 $atom:id27 $atom:id28 $atom:id53 - $dihedral:id143 @dihedral:type1 $atom:id48 $atom:id27 $atom:id28 $atom:id31 - $dihedral:id144 @dihedral:type1 $atom:id48 $atom:id27 $atom:id28 $atom:id53 - $dihedral:id145 @dihedral:type1 $atom:id27 $atom:id28 $atom:id31 $atom:id30 - $dihedral:id146 @dihedral:type1 $atom:id27 $atom:id28 $atom:id31 $atom:id32 - $dihedral:id147 @dihedral:type1 $atom:id53 $atom:id28 $atom:id31 $atom:id30 - $dihedral:id148 @dihedral:type1 $atom:id53 $atom:id28 $atom:id31 $atom:id32 - $dihedral:id149 @dihedral:type1 $atom:id27 $atom:id28 $atom:id53 $atom:id50 - $dihedral:id150 @dihedral:type1 $atom:id27 $atom:id28 $atom:id53 $atom:id54 - $dihedral:id151 @dihedral:type1 $atom:id31 $atom:id28 $atom:id53 $atom:id50 - $dihedral:id152 @dihedral:type1 $atom:id31 $atom:id28 $atom:id53 $atom:id54 - $dihedral:id153 @dihedral:type1 $atom:id4 $atom:id29 $atom:id30 $atom:id31 - $dihedral:id154 @dihedral:type1 $atom:id4 $atom:id29 $atom:id30 $atom:id33 - $dihedral:id155 @dihedral:type1 $atom:id26 $atom:id29 $atom:id30 $atom:id31 - $dihedral:id156 @dihedral:type1 $atom:id26 $atom:id29 $atom:id30 $atom:id33 - $dihedral:id157 @dihedral:type1 $atom:id29 $atom:id30 $atom:id31 $atom:id28 - $dihedral:id158 @dihedral:type1 $atom:id29 $atom:id30 $atom:id31 $atom:id32 - $dihedral:id159 @dihedral:type1 $atom:id33 $atom:id30 $atom:id31 $atom:id28 - $dihedral:id160 @dihedral:type1 $atom:id33 $atom:id30 $atom:id31 $atom:id32 - $dihedral:id161 @dihedral:type1 $atom:id29 $atom:id30 $atom:id33 $atom:id8 - $dihedral:id162 @dihedral:type1 $atom:id29 $atom:id30 $atom:id33 $atom:id34 - $dihedral:id163 @dihedral:type1 $atom:id31 $atom:id30 $atom:id33 $atom:id8 - $dihedral:id164 @dihedral:type1 $atom:id31 $atom:id30 $atom:id33 $atom:id34 - $dihedral:id165 @dihedral:type1 $atom:id28 $atom:id31 $atom:id32 $atom:id57 - $dihedral:id166 @dihedral:type1 $atom:id28 $atom:id31 $atom:id32 $atom:id35 - $dihedral:id167 @dihedral:type1 $atom:id30 $atom:id31 $atom:id32 $atom:id57 - $dihedral:id168 @dihedral:type1 $atom:id30 $atom:id31 $atom:id32 $atom:id35 - $dihedral:id169 @dihedral:type1 $atom:id31 $atom:id32 $atom:id57 $atom:id54 - $dihedral:id170 @dihedral:type1 $atom:id31 $atom:id32 $atom:id57 $atom:id58 - $dihedral:id171 @dihedral:type1 $atom:id35 $atom:id32 $atom:id57 $atom:id54 - $dihedral:id172 @dihedral:type1 $atom:id35 $atom:id32 $atom:id57 $atom:id58 - $dihedral:id173 @dihedral:type1 $atom:id31 $atom:id32 $atom:id35 $atom:id34 - $dihedral:id174 @dihedral:type1 $atom:id31 $atom:id32 $atom:id35 $atom:id36 - $dihedral:id175 @dihedral:type1 $atom:id57 $atom:id32 $atom:id35 $atom:id34 - $dihedral:id176 @dihedral:type1 $atom:id57 $atom:id32 $atom:id35 $atom:id36 - $dihedral:id177 @dihedral:type1 $atom:id8 $atom:id33 $atom:id34 $atom:id37 - $dihedral:id178 @dihedral:type1 $atom:id8 $atom:id33 $atom:id34 $atom:id35 - $dihedral:id179 @dihedral:type1 $atom:id30 $atom:id33 $atom:id34 $atom:id37 - $dihedral:id180 @dihedral:type1 $atom:id30 $atom:id33 $atom:id34 $atom:id35 - $dihedral:id181 @dihedral:type1 $atom:id33 $atom:id34 $atom:id37 $atom:id12 - $dihedral:id182 @dihedral:type1 $atom:id33 $atom:id34 $atom:id37 $atom:id38 - $dihedral:id183 @dihedral:type1 $atom:id35 $atom:id34 $atom:id37 $atom:id12 - $dihedral:id184 @dihedral:type1 $atom:id35 $atom:id34 $atom:id37 $atom:id38 - $dihedral:id185 @dihedral:type1 $atom:id33 $atom:id34 $atom:id35 $atom:id32 - $dihedral:id186 @dihedral:type1 $atom:id33 $atom:id34 $atom:id35 $atom:id36 - $dihedral:id187 @dihedral:type1 $atom:id37 $atom:id34 $atom:id35 $atom:id32 - $dihedral:id188 @dihedral:type1 $atom:id37 $atom:id34 $atom:id35 $atom:id36 - $dihedral:id189 @dihedral:type1 $atom:id32 $atom:id35 $atom:id36 $atom:id39 - $dihedral:id190 @dihedral:type1 $atom:id32 $atom:id35 $atom:id36 $atom:id61 - $dihedral:id191 @dihedral:type1 $atom:id34 $atom:id35 $atom:id36 $atom:id39 - $dihedral:id192 @dihedral:type1 $atom:id34 $atom:id35 $atom:id36 $atom:id61 - $dihedral:id193 @dihedral:type1 $atom:id35 $atom:id36 $atom:id39 $atom:id38 - $dihedral:id194 @dihedral:type1 $atom:id35 $atom:id36 $atom:id39 $atom:id40 - $dihedral:id195 @dihedral:type1 $atom:id61 $atom:id36 $atom:id39 $atom:id38 - $dihedral:id196 @dihedral:type1 $atom:id61 $atom:id36 $atom:id39 $atom:id40 - $dihedral:id197 @dihedral:type1 $atom:id35 $atom:id36 $atom:id61 $atom:id58 - $dihedral:id198 @dihedral:type1 $atom:id35 $atom:id36 $atom:id61 $atom:id62 - $dihedral:id199 @dihedral:type1 $atom:id39 $atom:id36 $atom:id61 $atom:id58 - $dihedral:id200 @dihedral:type1 $atom:id39 $atom:id36 $atom:id61 $atom:id62 - $dihedral:id201 @dihedral:type1 $atom:id12 $atom:id37 $atom:id38 $atom:id41 - $dihedral:id202 @dihedral:type1 $atom:id12 $atom:id37 $atom:id38 $atom:id39 - $dihedral:id203 @dihedral:type1 $atom:id34 $atom:id37 $atom:id38 $atom:id41 - $dihedral:id204 @dihedral:type1 $atom:id34 $atom:id37 $atom:id38 $atom:id39 - $dihedral:id205 @dihedral:type1 $atom:id37 $atom:id38 $atom:id41 $atom:id16 - $dihedral:id206 @dihedral:type1 $atom:id37 $atom:id38 $atom:id41 $atom:id42 - $dihedral:id207 @dihedral:type1 $atom:id39 $atom:id38 $atom:id41 $atom:id16 - $dihedral:id208 @dihedral:type1 $atom:id39 $atom:id38 $atom:id41 $atom:id42 - $dihedral:id209 @dihedral:type1 $atom:id37 $atom:id38 $atom:id39 $atom:id36 - $dihedral:id210 @dihedral:type1 $atom:id37 $atom:id38 $atom:id39 $atom:id40 - $dihedral:id211 @dihedral:type1 $atom:id41 $atom:id38 $atom:id39 $atom:id36 - $dihedral:id212 @dihedral:type1 $atom:id41 $atom:id38 $atom:id39 $atom:id40 - $dihedral:id213 @dihedral:type1 $atom:id36 $atom:id39 $atom:id40 $atom:id43 - $dihedral:id214 @dihedral:type1 $atom:id36 $atom:id39 $atom:id40 $atom:id65 - $dihedral:id215 @dihedral:type1 $atom:id38 $atom:id39 $atom:id40 $atom:id43 - $dihedral:id216 @dihedral:type1 $atom:id38 $atom:id39 $atom:id40 $atom:id65 - $dihedral:id217 @dihedral:type1 $atom:id39 $atom:id40 $atom:id43 $atom:id42 - $dihedral:id218 @dihedral:type1 $atom:id39 $atom:id40 $atom:id43 $atom:id44 - $dihedral:id219 @dihedral:type1 $atom:id65 $atom:id40 $atom:id43 $atom:id42 - $dihedral:id220 @dihedral:type1 $atom:id65 $atom:id40 $atom:id43 $atom:id44 - $dihedral:id221 @dihedral:type1 $atom:id39 $atom:id40 $atom:id65 $atom:id62 - $dihedral:id222 @dihedral:type1 $atom:id39 $atom:id40 $atom:id65 $atom:id66 - $dihedral:id223 @dihedral:type1 $atom:id43 $atom:id40 $atom:id65 $atom:id62 - $dihedral:id224 @dihedral:type1 $atom:id43 $atom:id40 $atom:id65 $atom:id66 - $dihedral:id225 @dihedral:type1 $atom:id16 $atom:id41 $atom:id42 $atom:id45 - $dihedral:id226 @dihedral:type1 $atom:id16 $atom:id41 $atom:id42 $atom:id43 - $dihedral:id227 @dihedral:type1 $atom:id38 $atom:id41 $atom:id42 $atom:id45 - $dihedral:id228 @dihedral:type1 $atom:id38 $atom:id41 $atom:id42 $atom:id43 - $dihedral:id229 @dihedral:type1 $atom:id41 $atom:id42 $atom:id45 $atom:id20 - $dihedral:id230 @dihedral:type1 $atom:id41 $atom:id42 $atom:id45 $atom:id46 - $dihedral:id231 @dihedral:type1 $atom:id43 $atom:id42 $atom:id45 $atom:id20 - $dihedral:id232 @dihedral:type1 $atom:id43 $atom:id42 $atom:id45 $atom:id46 - $dihedral:id233 @dihedral:type1 $atom:id41 $atom:id42 $atom:id43 $atom:id40 - $dihedral:id234 @dihedral:type1 $atom:id41 $atom:id42 $atom:id43 $atom:id44 - $dihedral:id235 @dihedral:type1 $atom:id45 $atom:id42 $atom:id43 $atom:id40 - $dihedral:id236 @dihedral:type1 $atom:id45 $atom:id42 $atom:id43 $atom:id44 - $dihedral:id237 @dihedral:type1 $atom:id40 $atom:id43 $atom:id44 $atom:id47 - $dihedral:id238 @dihedral:type1 $atom:id40 $atom:id43 $atom:id44 $atom:id69 - $dihedral:id239 @dihedral:type1 $atom:id42 $atom:id43 $atom:id44 $atom:id47 - $dihedral:id240 @dihedral:type1 $atom:id42 $atom:id43 $atom:id44 $atom:id69 - $dihedral:id241 @dihedral:type1 $atom:id43 $atom:id44 $atom:id47 $atom:id46 - $dihedral:id242 @dihedral:type1 $atom:id43 $atom:id44 $atom:id47 $atom:id48 - $dihedral:id243 @dihedral:type1 $atom:id69 $atom:id44 $atom:id47 $atom:id46 - $dihedral:id244 @dihedral:type1 $atom:id69 $atom:id44 $atom:id47 $atom:id48 - $dihedral:id245 @dihedral:type1 $atom:id43 $atom:id44 $atom:id69 $atom:id66 - $dihedral:id246 @dihedral:type1 $atom:id43 $atom:id44 $atom:id69 $atom:id70 - $dihedral:id247 @dihedral:type1 $atom:id47 $atom:id44 $atom:id69 $atom:id66 - $dihedral:id248 @dihedral:type1 $atom:id47 $atom:id44 $atom:id69 $atom:id70 - $dihedral:id249 @dihedral:type1 $atom:id20 $atom:id45 $atom:id46 $atom:id25 - $dihedral:id250 @dihedral:type1 $atom:id20 $atom:id45 $atom:id46 $atom:id47 - $dihedral:id251 @dihedral:type1 $atom:id42 $atom:id45 $atom:id46 $atom:id25 - $dihedral:id252 @dihedral:type1 $atom:id42 $atom:id45 $atom:id46 $atom:id47 - $dihedral:id253 @dihedral:type1 $atom:id25 $atom:id46 $atom:id47 $atom:id44 - $dihedral:id254 @dihedral:type1 $atom:id25 $atom:id46 $atom:id47 $atom:id48 - $dihedral:id255 @dihedral:type1 $atom:id45 $atom:id46 $atom:id47 $atom:id44 - $dihedral:id256 @dihedral:type1 $atom:id45 $atom:id46 $atom:id47 $atom:id48 - $dihedral:id257 @dihedral:type1 $atom:id44 $atom:id47 $atom:id48 $atom:id27 - $dihedral:id258 @dihedral:type1 $atom:id44 $atom:id47 $atom:id48 $atom:id49 - $dihedral:id259 @dihedral:type1 $atom:id46 $atom:id47 $atom:id48 $atom:id27 - $dihedral:id260 @dihedral:type1 $atom:id46 $atom:id47 $atom:id48 $atom:id49 - $dihedral:id261 @dihedral:type1 $atom:id27 $atom:id48 $atom:id49 $atom:id50 - $dihedral:id262 @dihedral:type1 $atom:id27 $atom:id48 $atom:id49 $atom:id70 - $dihedral:id263 @dihedral:type1 $atom:id47 $atom:id48 $atom:id49 $atom:id50 - $dihedral:id264 @dihedral:type1 $atom:id47 $atom:id48 $atom:id49 $atom:id70 - $dihedral:id265 @dihedral:type1 $atom:id48 $atom:id49 $atom:id50 $atom:id51 - $dihedral:id266 @dihedral:type1 $atom:id48 $atom:id49 $atom:id50 $atom:id53 - $dihedral:id267 @dihedral:type1 $atom:id70 $atom:id49 $atom:id50 $atom:id51 - $dihedral:id268 @dihedral:type1 $atom:id70 $atom:id49 $atom:id50 $atom:id53 - $dihedral:id269 @dihedral:type1 $atom:id48 $atom:id49 $atom:id70 $atom:id69 - $dihedral:id270 @dihedral:type1 $atom:id48 $atom:id49 $atom:id70 $atom:id71 - $dihedral:id271 @dihedral:type1 $atom:id50 $atom:id49 $atom:id70 $atom:id69 - $dihedral:id272 @dihedral:type1 $atom:id50 $atom:id49 $atom:id70 $atom:id71 - $dihedral:id273 @dihedral:type1 $atom:id49 $atom:id50 $atom:id51 $atom:id72 - $dihedral:id274 @dihedral:type1 $atom:id49 $atom:id50 $atom:id51 $atom:id52 - $dihedral:id275 @dihedral:type1 $atom:id53 $atom:id50 $atom:id51 $atom:id72 - $dihedral:id276 @dihedral:type1 $atom:id53 $atom:id50 $atom:id51 $atom:id52 - $dihedral:id277 @dihedral:type1 $atom:id49 $atom:id50 $atom:id53 $atom:id28 - $dihedral:id278 @dihedral:type1 $atom:id49 $atom:id50 $atom:id53 $atom:id54 - $dihedral:id279 @dihedral:type1 $atom:id51 $atom:id50 $atom:id53 $atom:id28 - $dihedral:id280 @dihedral:type1 $atom:id51 $atom:id50 $atom:id53 $atom:id54 - $dihedral:id281 @dihedral:type1 $atom:id50 $atom:id51 $atom:id72 $atom:id71 - $dihedral:id282 @dihedral:type1 $atom:id52 $atom:id51 $atom:id72 $atom:id71 - $dihedral:id283 @dihedral:type1 $atom:id50 $atom:id51 $atom:id52 $atom:id55 - $dihedral:id284 @dihedral:type1 $atom:id72 $atom:id51 $atom:id52 $atom:id55 - $dihedral:id285 @dihedral:type1 $atom:id51 $atom:id52 $atom:id55 $atom:id54 - $dihedral:id286 @dihedral:type1 $atom:id51 $atom:id52 $atom:id55 $atom:id56 - $dihedral:id287 @dihedral:type1 $atom:id28 $atom:id53 $atom:id54 $atom:id55 - $dihedral:id288 @dihedral:type1 $atom:id28 $atom:id53 $atom:id54 $atom:id57 - $dihedral:id289 @dihedral:type1 $atom:id50 $atom:id53 $atom:id54 $atom:id55 - $dihedral:id290 @dihedral:type1 $atom:id50 $atom:id53 $atom:id54 $atom:id57 - $dihedral:id291 @dihedral:type1 $atom:id53 $atom:id54 $atom:id55 $atom:id52 - $dihedral:id292 @dihedral:type1 $atom:id53 $atom:id54 $atom:id55 $atom:id56 - $dihedral:id293 @dihedral:type1 $atom:id57 $atom:id54 $atom:id55 $atom:id52 - $dihedral:id294 @dihedral:type1 $atom:id57 $atom:id54 $atom:id55 $atom:id56 - $dihedral:id295 @dihedral:type1 $atom:id53 $atom:id54 $atom:id57 $atom:id32 - $dihedral:id296 @dihedral:type1 $atom:id53 $atom:id54 $atom:id57 $atom:id58 - $dihedral:id297 @dihedral:type1 $atom:id55 $atom:id54 $atom:id57 $atom:id32 - $dihedral:id298 @dihedral:type1 $atom:id55 $atom:id54 $atom:id57 $atom:id58 - $dihedral:id299 @dihedral:type1 $atom:id52 $atom:id55 $atom:id56 $atom:id59 - $dihedral:id300 @dihedral:type1 $atom:id54 $atom:id55 $atom:id56 $atom:id59 - $dihedral:id301 @dihedral:type1 $atom:id55 $atom:id56 $atom:id59 $atom:id58 - $dihedral:id302 @dihedral:type1 $atom:id55 $atom:id56 $atom:id59 $atom:id60 - $dihedral:id303 @dihedral:type1 $atom:id32 $atom:id57 $atom:id58 $atom:id61 - $dihedral:id304 @dihedral:type1 $atom:id32 $atom:id57 $atom:id58 $atom:id59 - $dihedral:id305 @dihedral:type1 $atom:id54 $atom:id57 $atom:id58 $atom:id61 - $dihedral:id306 @dihedral:type1 $atom:id54 $atom:id57 $atom:id58 $atom:id59 - $dihedral:id307 @dihedral:type1 $atom:id57 $atom:id58 $atom:id61 $atom:id36 - $dihedral:id308 @dihedral:type1 $atom:id57 $atom:id58 $atom:id61 $atom:id62 - $dihedral:id309 @dihedral:type1 $atom:id59 $atom:id58 $atom:id61 $atom:id36 - $dihedral:id310 @dihedral:type1 $atom:id59 $atom:id58 $atom:id61 $atom:id62 - $dihedral:id311 @dihedral:type1 $atom:id57 $atom:id58 $atom:id59 $atom:id56 - $dihedral:id312 @dihedral:type1 $atom:id57 $atom:id58 $atom:id59 $atom:id60 - $dihedral:id313 @dihedral:type1 $atom:id61 $atom:id58 $atom:id59 $atom:id56 - $dihedral:id314 @dihedral:type1 $atom:id61 $atom:id58 $atom:id59 $atom:id60 - $dihedral:id315 @dihedral:type1 $atom:id56 $atom:id59 $atom:id60 $atom:id63 - $dihedral:id316 @dihedral:type1 $atom:id58 $atom:id59 $atom:id60 $atom:id63 - $dihedral:id317 @dihedral:type1 $atom:id59 $atom:id60 $atom:id63 $atom:id62 - $dihedral:id318 @dihedral:type1 $atom:id59 $atom:id60 $atom:id63 $atom:id64 - $dihedral:id319 @dihedral:type1 $atom:id36 $atom:id61 $atom:id62 $atom:id65 - $dihedral:id320 @dihedral:type1 $atom:id36 $atom:id61 $atom:id62 $atom:id63 - $dihedral:id321 @dihedral:type1 $atom:id58 $atom:id61 $atom:id62 $atom:id65 - $dihedral:id322 @dihedral:type1 $atom:id58 $atom:id61 $atom:id62 $atom:id63 - $dihedral:id323 @dihedral:type1 $atom:id61 $atom:id62 $atom:id65 $atom:id40 - $dihedral:id324 @dihedral:type1 $atom:id61 $atom:id62 $atom:id65 $atom:id66 - $dihedral:id325 @dihedral:type1 $atom:id63 $atom:id62 $atom:id65 $atom:id40 - $dihedral:id326 @dihedral:type1 $atom:id63 $atom:id62 $atom:id65 $atom:id66 - $dihedral:id327 @dihedral:type1 $atom:id61 $atom:id62 $atom:id63 $atom:id60 - $dihedral:id328 @dihedral:type1 $atom:id61 $atom:id62 $atom:id63 $atom:id64 - $dihedral:id329 @dihedral:type1 $atom:id65 $atom:id62 $atom:id63 $atom:id60 - $dihedral:id330 @dihedral:type1 $atom:id65 $atom:id62 $atom:id63 $atom:id64 - $dihedral:id331 @dihedral:type1 $atom:id60 $atom:id63 $atom:id64 $atom:id67 - $dihedral:id332 @dihedral:type1 $atom:id62 $atom:id63 $atom:id64 $atom:id67 - $dihedral:id333 @dihedral:type1 $atom:id63 $atom:id64 $atom:id67 $atom:id66 - $dihedral:id334 @dihedral:type1 $atom:id63 $atom:id64 $atom:id67 $atom:id68 - $dihedral:id335 @dihedral:type1 $atom:id40 $atom:id65 $atom:id66 $atom:id69 - $dihedral:id336 @dihedral:type1 $atom:id40 $atom:id65 $atom:id66 $atom:id67 - $dihedral:id337 @dihedral:type1 $atom:id62 $atom:id65 $atom:id66 $atom:id69 - $dihedral:id338 @dihedral:type1 $atom:id62 $atom:id65 $atom:id66 $atom:id67 - $dihedral:id339 @dihedral:type1 $atom:id65 $atom:id66 $atom:id69 $atom:id44 - $dihedral:id340 @dihedral:type1 $atom:id65 $atom:id66 $atom:id69 $atom:id70 - $dihedral:id341 @dihedral:type1 $atom:id67 $atom:id66 $atom:id69 $atom:id44 - $dihedral:id342 @dihedral:type1 $atom:id67 $atom:id66 $atom:id69 $atom:id70 - $dihedral:id343 @dihedral:type1 $atom:id65 $atom:id66 $atom:id67 $atom:id64 - $dihedral:id344 @dihedral:type1 $atom:id65 $atom:id66 $atom:id67 $atom:id68 - $dihedral:id345 @dihedral:type1 $atom:id69 $atom:id66 $atom:id67 $atom:id64 - $dihedral:id346 @dihedral:type1 $atom:id69 $atom:id66 $atom:id67 $atom:id68 - $dihedral:id347 @dihedral:type1 $atom:id64 $atom:id67 $atom:id68 $atom:id71 - $dihedral:id348 @dihedral:type1 $atom:id66 $atom:id67 $atom:id68 $atom:id71 - $dihedral:id349 @dihedral:type1 $atom:id67 $atom:id68 $atom:id71 $atom:id70 - $dihedral:id350 @dihedral:type1 $atom:id67 $atom:id68 $atom:id71 $atom:id72 - $dihedral:id351 @dihedral:type1 $atom:id44 $atom:id69 $atom:id70 $atom:id49 - $dihedral:id352 @dihedral:type1 $atom:id44 $atom:id69 $atom:id70 $atom:id71 - $dihedral:id353 @dihedral:type1 $atom:id66 $atom:id69 $atom:id70 $atom:id49 - $dihedral:id354 @dihedral:type1 $atom:id66 $atom:id69 $atom:id70 $atom:id71 - $dihedral:id355 @dihedral:type1 $atom:id49 $atom:id70 $atom:id71 $atom:id68 - $dihedral:id356 @dihedral:type1 $atom:id49 $atom:id70 $atom:id71 $atom:id72 - $dihedral:id357 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window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/hexadecane/WARNING.TXT deleted file mode 100644 index def26ba765..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/hexadecane/WARNING.TXT +++ /dev/null @@ -1,16 +0,0 @@ -# -------- WARNING: -------- - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. 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Init") { - # Default styles and settings for AMBER based force-fields: - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid fourier - #improper_style hybrid cvff - - pair_style hybrid lj/cut 9.0 - pair_modify shift yes - - # If you have charges on the atoms, then comment out the line above - # and use this instead: - #pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - #kspace_style pppm 0.0001 - - pair_modify mix arithmetic - special_bonds amber - } - - # The "Alkanes" object contains the definition of atoms, bonds, bond-angles, - # and all of the force-field parameters for simple n-Alkanes. - # (These parameters were taken from the January 2013 version of the - # AMBER GAFF force-field. See "common/gaff.lt" for details.) - - # atom-type mass - - write_once("Data Masses") { - @atom:c3 12.01 - @atom:h1 1.008 - } - - # Pairwise (non-bonded) force-field parameters: - - write_once("In Settings") { - pair_coeff @atom:c3 @atom:c3 lj/cut 0.1094 1.9080 - pair_coeff @atom:h1 @atom:h1 lj/cut 0.0157 1.3870 - } - - # Rules for determining 3 and 4-body bonded interactions by type - - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:CCC @atom:c3 @atom:c3 @atom:c3 @bond:* @bond:* - @angle:CCH @atom:c3 @atom:c3 @atom:h1 @bond:* @bond:* - @angle:HCH @atom:h1 @atom:c3 @atom:h1 @bond:* @bond:* - } - - # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3 - - write_once("Data Dihedrals By Type") { - @dihedral:XCCX @atom:* @atom:c3 @atom:c3 @atom:* @bond:* @bond:* @bond:* - @dihedral:CCCC @atom:c3 @atom:c3 @atom:c3 @atom:c3 @bond:* @bond:* @bond:* - } - - # Parameters for these new angular interactions must be defined. (I recommend - # putting all force-field parameters (coeffs) in the "In Settings" section.) - - write_once("In Settings") { - - # bond-type k r0 - bond_coeff @bond:CC harmonic 303.1 1.5350 - bond_coeff @bond:CH harmonic 335.9 1.0930 - - # angle-type k theta0 - angle_coeff @angle:CCC harmonic 63.210 110.630 - angle_coeff @angle:CCH harmonic 46.360 110.070 - angle_coeff @angle:HCH harmonic 39.180 109.550 - - # dihedral-type - dihedral_coeff @dihedral:XCCX fourier 1 0.155555555556 3 0.0 - dihedral_coeff @dihedral:CCCC fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0 - } - -} # Alkanes diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index 33051a0c14..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,44 +0,0 @@ - -import "alkanes.lt" # <-- Defines the atoms and force-field used for Alkanes - - -CH2 inherits Alkanes { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 0.00 0.00 0.000 0.000 - $atom:H1 $mol:... @atom:h1 0.00 0.00 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:h1 0.00 0.00 0.6310438442242609 -0.8924307629540046 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH2 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - # bond-id bond-type atom-id1 atom-id2 - - write('Data Bonds') { - $bond:b1 @bond:CH $atom:C $atom:H1 - $bond:b2 @bond:CH $atom:C $atom:H2 - } - -} # CH2 - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 - - diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index b78d9947fd..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,44 +0,0 @@ - -import "alkanes.lt" # <-- Defines the atoms and force-field used for Alkanes - - -CH3 inherits Alkanes { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 0.00 0.00 0.000 0.000 - $atom:H1 $mol:... @atom:h1 0.00 0.00 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:h1 0.00 0.00 0.6310438442242609 -0.8924307629540046 - $atom:H3 $mol:... @atom:h1 0.00 -0.8924307629540046 -0.6310438442242609 0.00 - } - - # Note: The "..." in "$mol:..." tells moltemplate that this molecule may - # be a part of a larger molecule, and (if so) to use the larger - # parent object's molecule id number as it's own. - # The CH3 group is part of the Hexadecane molecule. - - # Now specify which pairs of atoms are bonded: - # bond-id bond-type atom-id1 atom-id2 - - write('Data Bonds') { - $bond:b1 @bond:CH $atom:C $atom:H1 - $bond:b2 @bond:CH $atom:C $atom:H2 - $bond:b3 @bond:CH $atom:C $atom:H3 - } - -} # CH3 - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 - diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index c6af2a7a75..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,84 +0,0 @@ -# Define the "CH2" and "CH3" objects: - -import "ch2group.lt" -import "ch3group.lt" - - - -Hexadecane inherits Alkanes { - - # Create an array of 16 "CH2" objects - - monomers = new CH2.move(0,0.4431163,0) [16].rot(180,1,0,0).move(1.2533223,0,0) - - # "monomers" is a 1-dimensional array containing 16 copies of the CH2 molecule - # Each copy is rotated 180 degrees and shifted along the x axix. - # (For an explanation, read sections 7.1-7.3 of the moltemplate manual.) - # Notes: - # 1.2533223 = DeltaXc = how far each CH2 group is shifted along the axis - # 0.4431163 = DeltaYc/2 = lateral displacement of carbons along axis - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - # (Note: Alternately, instead of deleting the CH2 groups at each end, you - # could modify them by adding an extra hydrogen atom to those carbons.) - - delete monomers[0] - delete monomers[15] - monomer_begin = new CH3 - monomer_end = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomer_begin.move(0,0.4431163,0) - monomer_end.move(0,0.4431163,0).rot(180,0,0,1).move(18.7998345,0,0) - - # Note: 18.7998345 = (16-1) * DeltaXc - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bonds') { - $bond:b1 @bond:CC $atom:monomer_begin/C $atom:monomers[1]/C - $bond:b2 @bond:CC $atom:monomers[1]/C $atom:monomers[2]/C - $bond:b3 @bond:CC $atom:monomers[2]/C $atom:monomers[3]/C - $bond:b4 @bond:CC $atom:monomers[3]/C $atom:monomers[4]/C - $bond:b5 @bond:CC $atom:monomers[4]/C $atom:monomers[5]/C - $bond:b6 @bond:CC $atom:monomers[5]/C $atom:monomers[6]/C - $bond:b7 @bond:CC $atom:monomers[6]/C $atom:monomers[7]/C - $bond:b8 @bond:CC $atom:monomers[7]/C $atom:monomers[8]/C - $bond:b9 @bond:CC $atom:monomers[8]/C $atom:monomers[9]/C - $bond:b10 @bond:CC $atom:monomers[9]/C $atom:monomers[10]/C - $bond:b11 @bond:CC $atom:monomers[10]/C $atom:monomers[11]/C - $bond:b12 @bond:CC $atom:monomers[11]/C $atom:monomers[12]/C - $bond:b13 @bond:CC $atom:monomers[12]/C $atom:monomers[13]/C - $bond:b14 @bond:CC $atom:monomers[13]/C $atom:monomers[14]/C - $bond:b15 @bond:CC $atom:monomers[14]/C $atom:monomer_end/C - } - - create_var { $mol } # Define a molecule ID number for this polymer - - # This causes monomer[0], monomer[1], ... to share the same molecule-ID. - # (because in the ch2group.lt file, the "..." in "$mol:..." looks for - # a counter of type "$mol" in a parent molecule or earlier ancestor.) - -} # Hexadecane - - - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/hexadecane/moltemplate_files/system.lt +++ /dev/null @@ -1,18 +0,0 @@ -import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 62.4 xlo xhi - 0.0 62.4 ylo yhi - 0.0 62.4 zlo zhi -} - -molecules = new Hexadecane [12].move(0, 0, 5.2) - [12].move(0, 5.2, 0) - [2].move(31.2, 0, 0) - - -# NOTE: The spacing between molecules is large. There should be extra room to -# move during the initial stages of equilibration. However, you will have to -# run the simulation at NPT conditions later to compress the system to a -# more realistic density. diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.npt deleted file mode 100644 index b1791c9550..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.npt +++ /dev/null @@ -1,85 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# To avvoid explosions, I have a 4-step equilibraion process (expand, minimize, -# reorient, compress). The system (as defined in the "system.data" file) -# is already expanded. That means there are 3 steps left: - -dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz -thermo 50 - -# -- Equilibration: part 1: initial minimization -- - -# Note: In general, it's always a good idea to minimize the system at first. - -minimize 1.0e-5 1.0e-7 100000 400000 -undump dumpeq1 - -write_data system_after_eq1_min.data - -# -- Equilibration part 2: reorienting the molecules (NVT) -- - -timestep 1.0 -dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz - -# Run the system at high temperature (at constant volume) to reorient the -# the molecules (which would otherwise be pointing in the same direction). - -# To speed it up, I randomize the atomic positions for a few thousand steps -# using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). -# (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) - - -fix fxlan all langevin 900.0 900.0 120 48279 -fix fxnve all nve - -run 2000 - -unfix fxlan -unfix fxnve -# Now continue the simulation at high temperature using fix nvt (Nose-Hoover). -fix fxnvt all nvt temp 900.0 900.0 100.0 - -run 5000 -undump dumpeq2 - - -write_data system_after_eq2_reorient.data - -unfix fxnvt - -# -- equilibration part 3: Equilibrating the density (NPT) -- - -# Originally, the simulation box (in "system.data" and "system.lt") was -# unrealistically large. The spacing between the molecules was large also. -# I did this to enable the molecules to move freely and reorient themselves. -# After doing that, we should run the simulation under NPT conditions to -# allow the simulation box to contract to it's natural size. We do that here: -# We begin the simulation at 100 barr (a relatively low pressure), and -# slowly decrease it to 1 barr, maintianing the temperature at 300K. - -dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 30000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.nvt deleted file mode 100644 index f8b2d31d09..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/hexadecane/run.in.nvt +++ /dev/null @@ -1,42 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_eq3_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1 -thermo 100 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_run.sh b/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_run.sh deleted file mode 100755 index cf51fa8705..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.npt # minimization and simulation at constant pressure - -# or - -lmp_linux -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -# or -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_setup.sh deleted file mode 100755 index 3a08212692..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_visualize.txt deleted file mode 100644 index 73358e55dc..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/all_atom_examples/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg deleted file mode 100644 index 2cdc08b312b4431ed0677777b6f96249836f3809..0000000000000000000000000000000000000000 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zbPP2?H28P2Mj;V6N@6k_JW;BWP5c0(f_ZztJi%x%OjE`SzMC%I^BA>BiWZva&sYZY zF~o?XG!i18)zr_bNmW_{(Y{1#t#I^WJp1{uhpqW#3^?#8X*Fcdd;j4-Ocww^65Uo7yY#St^$l0)c#EJ z63t32!Ih++QZhWm>_I) z`S~=I9#U{Sl0KR%gL94sWqOrIV)N0#;-pb4f!#3qyB>h@L?=uRo6yPq+{S+h>C{0@ zO7h~beQGd3T@t+ZOzD9OWqU%`guHsQ)~F}lN$U@u0mP~Jv){eTtJ`sPCYg%WfH#1k zVe&17YD6sCq5O}K^}iKoHvrB{I`x4fMXR~-@S}-gt}F?Fg&!pwt)rTR8sg`(ZOk(c zo0sTK3;U@DRX2ddao#Ayt^DVGv(kUtNMD{;PmLrmZ^ubR5->Q1ybhv_%uElX5r4lMj{v diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce.lt deleted file mode 100644 index 2b550b6309..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fSHAKE during minimization.) - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce_ice_rect8.lt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce_ice_rect8.lt deleted file mode 100644 index ccfd2f18c6..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/spce_ice_rect8.lt +++ /dev/null @@ -1,57 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 8 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect8 { - - # Create a 3-dimensional array of 8 water molecules - - wat = new SPCE[2][2][2] - - # Array indices will be correlated with position [xindex][yindex][zindex] - - # You can overwrite coordinates of atoms after they were created this way: - # (Order is not important) - # atom-ID molecule-ID atomType charge newX newY newZ - - write("Data Atoms") { - $atom:wat[1][0][0]/O $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 - $atom:wat[1][0][0]/H1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 - $atom:wat[1][0][1]/O $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 - $atom:wat[1][0][1]/H1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 - $atom:wat[0][0][0]/O $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 - $atom:wat[0][0][0]/H1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 - $atom:wat[0][0][1]/O $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 - $atom:wat[0][0][1]/H1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 - $atom:wat[0][1][0]/O $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 - $atom:wat[0][1][0]/H1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 - $atom:wat[0][1][1]/O $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 - $atom:wat[0][1][1]/H1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 - $atom:wat[1][1][0]/O $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 - $atom:wat[1][1][0]/H1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 - $atom:wat[1][1][1]/O $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 - $atom:wat[1][1][1]/H1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 - } -} # IceRect8 - -# Credit goes to Martin Chaplin. -# These coordinates were orignally downloaded from Martin Chaplin's -# website: http://www.btinternet.com/~martin.chaplin/ice1h.html -# ... and then they were stretched independently in the xy and z -# directions in order to match the lattice parameters measured by -# Rottger et al., -# "Lattice constants and thermal expansion of H2O and D2O ice Ih" -# between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 -# I am using the lattice constants measured at temperature 265K -# (and pressure=100Torr). diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/system.lt deleted file mode 100644 index b4f22f9dcf..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/moltemplate_files/system.lt +++ /dev/null @@ -1,11 +0,0 @@ -import "spce_ice_rect8.lt" - -cells = new SpceIceRect8 [3].move(4.521, 0.0, 0.0) - [2].move( 0.0, 7.832, 0.0) - [2].move( 0.0, 0.0, 7.362) - -write_once("Data Boundary") { - 0 13.563 xlo xhi - 0 15.664 ylo yhi - 0 14.724 zlo zhi -} diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.npt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.npt deleted file mode 100644 index 2bf2e0c03f..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.npt +++ /dev/null @@ -1,38 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fSHAKE was defined in system.in.settings. It is incompatible with "minimize". -unfix fSHAKE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fSHAKE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 2.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 400.0 400.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 - -thermo 100 -#thermo_modify flush yes - -run 20000 - -write_restart system_after_npt.rst diff --git a/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.nvt deleted file mode 100644 index b23a288c47..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/ice_crystal/run.in.nvt +++ /dev/null @@ -1,61 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - - -# Normally, I would minimize the system and equilibrate the system at constant -# pressure and temperature beforehand. If you run lammps with "run.in.npt", -# it will generate a restart file "system_after_npt.rst" with reasonable -# coordinates at that temperature and pressure. Then we could load it now: -# -#read_restart system_after_npt.rst -# -# Unfortunately the LAMMPS "read_restart" command has been undependable over -# the past year (2012), and I feel it is safer to remove it from the examples. -# Instead, for this example, I just read the raw coordinates generated by -# moltemplate (and the default volume). (I get fewer questions this way.) -# However you should never run any liquid simulations at constant volume without -# pressure equilibration first. Hopefully in the future "read_restart" will -# work. Until then, try "read_dump", "dump2data.py", or "restart2data". - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fSHAKE was defined in system.in.settings. It is incompatible with "minimize". -unfix fSHAKE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fSHAKE again: -include system.in.settings - -# -- simulation protocol -- - - - -timestep 2.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 - - -thermo 500 -#thermo_modify flush yes - - -#restart 100000 restart_nvt - -run 50000 - -write_restart system_after_nvt.rst - - diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT deleted file mode 100644 index 83b4ad80bf..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README.TXT +++ /dev/null @@ -1,51 +0,0 @@ -This is a small version of a carbon-nanotube, water capillary system. -It was inspired by this paper: - - Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) - --------- Requirements: ------- -To run this system at constant pressure, it might help to compile LAMMPS -with the optional RIGID package, and use "fix rigid" on the carbon. -(The use of fix rigid is controversial.) Running at NVT does not require this. ------------------------------- - -Note: To investigate the behavior from that paper, it might be a good - idea to increase the size of the water reservoir, the spacing between - the walls, and the size of the system in the X and Y directions. - -Note: Explicit carbon-carbon bonds: - In the graphene and nanotube structures, I did not try to connect the - carbon atoms together with bonds. Instead we will hold these structures - rigid by not integrating their equations of motion. - (If you want to simulate movement of the carbon atoms at high - temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields - available for simulating the behaviour of carbon in graphite. I know - that you don't need to specify bonds to use these force fields. I do - not know know if these force fields work for nanotubes or graphene.) - -Note: Other modeling tools: - If you need explicit bonds between carbon atoms, then you must add them - yourself or use a different tool. Currently (2012-10-20), moltemplate does - not generate bonds automatically. The "Nanotube Builder" and "topotools" - plugins for for VMD can generate a nanotube with bonds in LAMMPS data - format. You can then convert this data file to .LT format using the - ltemplify.py utility and then import it into another .LT file and play - with it later. (In the "cnad-cnt" example, the carbon nanotube was built - using "Nanotube Builder" and topotools, and processed with ltemplify.py) - - -# WARNING: THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION. -# A real junction would be curved and deformed near the boundary, -# (not 90 degrees) and it would not be built entirely from hexagons. -# (This is not a problem in this example because the carbon atoms -# are immobilized.) If you want to simulate the behavior of -# real graphene or nanotube junctions, you must be more careful. -# To solve this problem: -# Moltemplate allows you to move, customize or delete individual -# atoms near the boundary. You can move atoms by overwriting their -# coordinates using additional write("Data Atoms") statements (after -# the walls and tube are created). You can also change their charge. -# Alternately, you could start with the structure provided here, and -# relax/minimize the coordinates of the carbon atoms using LAMMPS -# before using it in other simulations. -# Or you could do both (customization & minimization). diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_run.sh b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_run.sh deleted file mode 100755 index 8a470b9551..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_run.sh +++ /dev/null @@ -1,24 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.nvt # minimization and simulation at constant volume -lmp_linux -i run.in.npt # minimization and simulation at constant pressure - # (WARNING: The "run.in.npt" example has not been - # rigorously tested and may fail.) - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualize.txt deleted file mode 100644 index 206db99038..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/README_visualize.txt +++ /dev/null @@ -1,77 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - To shift the box by a fraction in the x direction (for example) - do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } - pbc box -shiftcenterrel {-0.50 -0.52 0.0 } - - # Alternately if you have a solute whose atoms are all of type 1, - # then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf deleted file mode 100644 index bf019b4c31..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/images/for_visualization/psf_file_created_by_topotools/system.psf +++ /dev/null @@ -1,3195 +0,0 @@ -PSF - - 1 !NTITLE - REMARKS VMD-generated NAMD/X-Plor PSF structure file - - 2454 !NATOM - 1 1 1 1 0.000000 12.0000 0 - 2 1 1 1 0.000000 12.0000 0 - 3 2 1 1 0.000000 12.0000 0 - 4 2 1 1 0.000000 12.0000 0 - 5 3 1 1 0.000000 12.0000 0 - 6 3 1 1 0.000000 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zmS^_rD#1&gH|Fusv%ZFXBa_05=(oE_9AhAnUrCXN6Oe^c{M*&*qgb4T@NJ9YT3a2eH;qVqrsd dRdE1^t)5kG)NYan$@Kqv4wC"Tk Console" menu and enter -# -# topo writelammpsdata nanotube.data full -# -# --- ltemplify.py --- -# -# That data file can be converted to moltemplate format (an .LT file) -# using the "ltemplify.py" utility. -# -# The first step is to create a short input script containing the atom_style -# command (ltemplify.py will read this script. Presumably atom_style is "full"). -# -# echo "atom_style full" > nanotube.in -# -# Then run ltemplify to convert nanotube.data into a moltemplate file: -# ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt -# -# You will need to edit the "nanotuble.lt" file to replace all of the -# "@atom:type1" atoms types file to match the carbon atom types in the other lt -# files (ie "@atom:../C"). If you don't plan on defining bonded interactions -# between carbon atoms, then be sure to remove the write("Data Bonds") section -# of the "nanotube.lt" file (if it is present). -# -# Finally make sure the "system.lt" contains these lines: -# -# import "nanotube.lt" -# nanotube = new Nanotube.move(?,?,?) -# -# (Replace ?,?,? with the location where you want the nanotube to go. -# You can also rotate it using .rot(angle,axisx,axisy,axiz).) -# -# ... and then run moltemplate the normal way -# -# Let me know if you run into trouble with this approach, -# and I will make note of that in this file. -# -# --- links --- -# Note: there are numerous programs for specifying the coordinates -# of the atoms in a nanotube, some of which are below. -# http://www.nanotube.msu.edu/tubeASP/ -# http://turin.nss.udel.edu/research/tubegenonline.html -# http://www.ugr.es/~gmdm/java/contub/contub.html -# (You can load coordinates into moltemplate using the "-xyz" or "-pdb" -# arguments. However currently (2013-12-01), the file must contain coordinates -# for all of the atoms in your sytem, not just the nanotube.) -# ------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt deleted file mode 100644 index 019911c19b..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt deleted file mode 100644 index e8a9b1bbc4..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/system.lt +++ /dev/null @@ -1,46 +0,0 @@ -# This is a small version of a carbon-nanotube, water capillary system. It was -# inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) - -import "graphene_walls.lt" - -import "nanotube.lt" - -import "water_box.lt" - - -# ------------ boundary conditions ------------ - -write_once("Data Boundary") { - -15.98682895386 15.98682895386 xlo xhi - -14.91 14.91 ylo yhi - 0.0 80.00 zlo zhi -} - -# --------------------------------------------- - - - -write_once("In Init") { - # -- override any earlier pair_style settings: -- - # If some of the junction carbon atoms have non-zero partial charge, try this - #pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5 - - # If all graphened atoms have zero charge, you can use this: - pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5 & - lj/cut 10.0 - - # I was too lazy to figure out what these partial charges would be, so I set - # them to zero, but a serious investigation into carbon-nanotube-graphene - # junctions would adjust the charge and geometry of the boundary atoms. -} - - -write_once("In Settings") { - # --- We must eventually specify the interactions between the atoms --- - # --- in different molecule types (graphene-water interactions). --- - # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details - - pair_coeff @atom:Graphene/C @atom:SPCE/O lj/charmm/coul/long 0.114 3.28 - pair_coeff @atom:Graphene/C @atom:SPCE/H lj/charmm/coul/long 0.0 3.28 -} - diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt deleted file mode 100644 index c825276f5a..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/moltemplate_files/water_box.lt +++ /dev/null @@ -1,20 +0,0 @@ -import "spce.lt" - -# --------------- water ------------------ - -# Create a rhombohedral box of water. (A rectangular box works also.) - -wat = new SPCE [9].move(3.5526287, 0, 0 ) - [9].move(1.77631435, 3.3133, 0 ) - [6].move( 0, 0, 3.45) - -# Optional: Center the water box at the origin. (Not really necessary.) - -wat[*][*][*].move(-23.9802437, -14.90985, 11.47) - -# --------------- Note: ----------------- -# The spacing between water molecules does not matter much as long as it is -# reasonable. (I adjusted the spacing try to insure that the waters are spread -# uniformly throughout the box. We do not want bubles to form if there are -# gaps near the XY periodic boundaries.) We will have to equilibrate it later. - diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt deleted file mode 100644 index 6bd4fd8a18..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.npt +++ /dev/null @@ -1,102 +0,0 @@ -# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED. -# (This simulation may fail. -# However the "run.in.nvt" example in this directory should work.) -# -# Requirements: -# To run this system at constant pressure, it might help to compile LAMMPS with -# the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) -# The use of fix rigid is controversial. This method is demonstrated below. - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the carbon graphene & nanotube atoms -# during minimization. Instead, we can use langevin dynamics with a large -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -timestep 0.25 -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair ebond eangle edihed -thermo 1000 # time interval for printing out "thermo" data - - - - - -# ------------------------- NPT --------------------------- - -# Set temp=300K, pressure=100bar, and equilibrate volume only in the z direction - -fix fxMoveStuff mobile npt temp 300 300 100 z 100 100 1000.0 dilate mobile - -# ------ QUESTIONABLE (see below): ------ - -fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 100 100 1000.0 force * off off off torque * off off off dilate mobile - -# -- Alternate npt rigid method -- -# I'm not sure which way is more correct, however -# this also seems to behave in a reasonable-looking way: -#fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off -# -# The use of either "fix rigid" or "fix rigid/npt" to immobilize -# an object is somewhat controversial. Feel free to omit it. -#(Neither Trung or Steve Plimpton use rigid or rigid/npt for immobilizing -#molecules, but I noticed that at NPT, it does a better job of maintaining -# the correct volume. However "fix rigid" has changed since then (2011), -# so this may no longer be true. Please use this example with caution.) -# ---------------------------------------- - -# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the -# forces between immobilized atoms. -neigh_modify exclude group Cgraphene Cgraphene - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp -compute pressMobile all pressure tempMobile - -thermo_style custom step c_tempMobile c_pressMobile temp press vol - -fix_modify fxMoveStuff temp tempMobile - -run 100000 - -write_data system_after_npt.data - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also.) - diff --git a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt deleted file mode 100644 index 59c847c07d..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/nanotube+water/run.in.nvt +++ /dev/null @@ -1,79 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# (You do not need to run LAMMPS to equilibrate the system before -# using this file.) - -# ----------------------------- Initialization Section -------------------- - -include system.in.init - - -# ----------------------------- Atom Definition Section ------------------- - -read_data system.data - - -# ----------------------------- Settings Section -------------------------- - -include system.in.settings - - -# ----------------------------- Run Section ------------------------------- - - - -# Optional: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms. (Note: This is not optional under NPT conditions.) -neigh_modify exclude group Cgraphene Cgraphene - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - - - -# -- minimization protocol -- - -# Unfortunately you can not use the LAMMPS "minimize" command on this system -# because there is no way to immobilize the carbon graphene & nanotube atoms -# during minimization. Instead, we can use langevin dynamics with a large -# damping parameter and a small timestep. - -print "--------- beginning minimization (using fix langevin) ---------" - -timestep 0.1 -fix fxlan mobile langevin 1.0 1.0 100.0 48279 -fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) -thermo 100 -run 2500 - -unfix fxlan -unfix fxnve - -# -- simulation protocol -- - -print "--------- beginning simulation (using fix nvt) ---------" - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal press vol epair #ebond eangle edihed -thermo 500 # time interval for printing out "thermo" data - - -# Integrate the equations of motion: -fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0 - -# The next two lines recalculate the temperature -# using only the mobile degrees of freedom: - -compute tempMobile mobile temp -fix_modify fxMoveStuff temp tempMobile - -restart 5000000 restart_nvt -run 10000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT deleted file mode 100644 index 0e58ef44c7..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README.TXT +++ /dev/null @@ -1,10 +0,0 @@ -This is a simple system of 260 water molecules. - -In this example, the coordinates of the atoms are read from a PDB file -instead of being specified manually (as well as the boundary information). - -The PDB file was generated by the useful "solvate" utility which comes with VMD. -(To generate this file yourself, run VMD, click on the "Extensions" menu, -and select Modeling-->Add Solvation Box. -In this example, I made a box whose x,y,z dimensions were 16,24,24.) - diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh deleted file mode 100755 index 022c53ce3b..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh +++ /dev/null @@ -1,31 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.npt # minimization and simulation at constant pressure -lmp_linux -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh deleted file mode 100755 index 5d2be21331..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh +++ /dev/null @@ -1,32 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - -cd moltemplate_files/ # (The .lt input files are in this directory) - - moltemplate.sh -pdb solvate.pdb system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ - - -# -#This will prepare LAMMPS input files for a box of water -#(In this example, we are using the "SPC/E" water model.) -#The number of water molecules in the "wat = new SPCE [260]" command -#must equal the number of water molecules in the PDB file. -# -#Coordinates and boundary-box information is read from the .pdb file. -# -#You can also specify this information directly in the ttree file. -#See the comments section in "system.lt" for details. -# diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt deleted file mode 100644 index 8063d535f8..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt +++ /dev/null @@ -1,64 +0,0 @@ - ------- Instructions to view a trajectory in VMD -------- - - ------- Disclaimer ------- - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - - (Note, at this point the image shown in the VMD graphics window may - not appear correct or incomplete. The coordinates of the atoms may - overlap if you asked moltemplate.sh to load your coordinates from - a PDB or XYZ file. - However, later after you have run a simulation, the trajectories - should appear reasonably correct when you load them in VMD using - the PSF file you just generated.) - - -Later, to Load a trajectory in VMD: - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it - ------ Wrap the coordinates to the unit cell - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Enter: - - DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. - LOOKUP "pbctools" FOR DETAILS. - - pbc wrap -compound res -all - pbc box - - # If you have a solute of type 1, then use this: - #pbc wrap -sel type=1 -all -centersel type=2 -center com - -"1" corresponds to the "O" atom type -"2" corresponds to the "H" atom type - -3) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types: - -sed -e 's/ 1 1 / O O /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > system.psf - -(If you do this, I guess that you might have to use - "type=O" and "type=H" in step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh deleted file mode 100755 index 4ebc7b17a3..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh +++ /dev/null @@ -1,11 +0,0 @@ - -# Run moltemplate this way: - -moltemplate.sh -pdb solvate.pdb system.lt - - -# The PDB file was generated by the "solvate" utility which comes with VMD. -# (To generate this file yourself, run VMD, click on the "Extensions" menu, -# and select Modeling-->Add Solvation Box. -# In this example, I made a box whose x,y,z dimensions were 16,24,24.) - diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb deleted file mode 100644 index 0ed5103cbb..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb +++ /dev/null @@ -1,782 +0,0 @@ -CRYST1 16.000 24.000 24.000 90.00 90.00 90.00 P 1 1 -ATOM 1 OH2 TIP3W 5 3.668 10.082 15.904 1.00 0.00 WT1 O -ATOM 2 H1 TIP3W 5 3.224 10.451 15.101 1.00 0.00 WT1 H -ATOM 3 H2 TIP3W 5 3.092 10.379 16.627 1.00 0.00 WT1 H -ATOM 4 OH2 TIP3W 7 6.033 4.876 20.891 1.00 0.00 WT1 O -ATOM 5 H1 TIP3W 7 6.078 5.224 21.798 1.00 0.00 WT1 H -ATOM 6 H2 TIP3W 7 6.592 4.088 20.961 1.00 0.00 WT1 H -ATOM 7 OH2 TIP3W 21 5.186 16.696 12.072 1.00 0.00 WT1 O -ATOM 8 H1 TIP3W 21 6.083 16.979 11.816 1.00 0.00 WT1 H -ATOM 9 H2 TIP3W 21 5.337 15.832 12.490 1.00 0.00 WT1 H -ATOM 10 OH2 TIP3W 29 8.324 13.811 21.332 1.00 0.00 WT1 O -ATOM 11 H1 TIP3W 29 8.633 13.348 22.112 1.00 0.00 WT1 H -ATOM 12 H2 TIP3W 29 8.506 13.116 20.645 1.00 0.00 WT1 H -ATOM 13 OH2 TIP3W 44 3.786 16.318 1.310 1.00 0.00 WT1 O -ATOM 14 H1 TIP3W 44 3.781 15.388 1.196 1.00 0.00 WT1 H -ATOM 15 H2 TIP3W 44 4.528 16.580 0.781 1.00 0.00 WT1 H -ATOM 16 OH2 TIP3W 46 6.205 6.991 18.442 1.00 0.00 WT1 O -ATOM 17 H1 TIP3W 46 6.782 7.347 19.152 1.00 0.00 WT1 H -ATOM 18 H2 TIP3W 46 5.309 7.062 18.800 1.00 0.00 WT1 H -ATOM 19 OH2 TIP3W 48 2.750 8.844 9.629 1.00 0.00 WT1 O -ATOM 20 H1 TIP3W 48 2.110 8.290 9.998 1.00 0.00 WT1 H -ATOM 21 H2 TIP3W 48 2.164 9.245 8.962 1.00 0.00 WT1 H -ATOM 22 OH2 TIP3W 52 3.935 16.195 22.109 1.00 0.00 WT1 O -ATOM 23 H1 TIP3W 52 4.870 16.034 21.985 1.00 0.00 WT1 H -ATOM 24 H2 TIP3W 52 3.655 15.367 22.581 1.00 0.00 WT1 H -ATOM 25 OH2 TIP3W 64 10.674 8.909 4.986 1.00 0.00 WT1 O -ATOM 26 H1 TIP3W 64 10.998 8.871 5.932 1.00 0.00 WT1 H -ATOM 27 H2 TIP3W 64 9.748 9.270 5.075 1.00 0.00 WT1 H -ATOM 28 OH2 TIP3W 67 0.002 5.667 14.591 1.00 0.00 WT1 O -ATOM 29 H1 TIP3W 67 0.483 5.990 13.830 1.00 0.00 WT1 H -ATOM 30 H2 TIP3W 67 0.608 5.781 15.347 1.00 0.00 WT1 H -ATOM 31 OH2 TIP3W 68 9.882 9.156 14.916 1.00 0.00 WT1 O -ATOM 32 H1 TIP3W 68 9.574 9.753 15.597 1.00 0.00 WT1 H -ATOM 33 H2 TIP3W 68 10.021 8.264 15.289 1.00 0.00 WT1 H -ATOM 34 OH2 TIP3W 87 1.661 6.681 1.943 1.00 0.00 WT1 O -ATOM 35 H1 TIP3W 87 1.943 5.739 1.981 1.00 0.00 WT1 H -ATOM 36 H2 TIP3W 87 0.778 6.599 1.483 1.00 0.00 WT1 H -ATOM 37 OH2 TIP3W 88 4.821 20.603 11.239 1.00 0.00 WT1 O -ATOM 38 H1 TIP3W 88 5.466 20.782 11.963 1.00 0.00 WT1 H -ATOM 39 H2 TIP3W 88 5.384 20.914 10.456 1.00 0.00 WT1 H -ATOM 40 OH2 TIP3W 90 15.022 20.855 12.831 1.00 0.00 WT1 O -ATOM 41 H1 TIP3W 90 14.222 20.809 13.292 1.00 0.00 WT1 H -ATOM 42 H2 TIP3W 90 14.673 21.057 11.918 1.00 0.00 WT1 H -ATOM 43 OH2 TIP3W 94 1.339 3.782 22.814 1.00 0.00 WT1 O -ATOM 44 H1 TIP3W 94 0.839 3.425 22.087 1.00 0.00 WT1 H -ATOM 45 H2 TIP3W 94 1.775 3.077 23.138 1.00 0.00 WT1 H -ATOM 46 OH2 TIP3W 95 0.485 15.137 22.476 1.00 0.00 WT1 O -ATOM 47 H1 TIP3W 95 0.644 15.425 23.349 1.00 0.00 WT1 H -ATOM 48 H2 TIP3W 95 0.312 15.961 21.975 1.00 0.00 WT1 H -ATOM 49 OH2 TIP3W 111 10.426 7.604 2.404 1.00 0.00 WT1 O -ATOM 50 H1 TIP3W 111 10.761 8.401 1.994 1.00 0.00 WT1 H -ATOM 51 H2 TIP3W 111 10.248 7.889 3.308 1.00 0.00 WT1 H -ATOM 52 OH2 TIP3W 113 4.269 22.752 16.265 1.00 0.00 WT1 O -ATOM 53 H1 TIP3W 113 4.149 23.680 15.888 1.00 0.00 WT1 H -ATOM 54 H2 TIP3W 113 5.061 22.796 16.776 1.00 0.00 WT1 H -ATOM 55 OH2 TIP3W 130 10.926 5.365 1.018 1.00 0.00 WT1 O -ATOM 56 H1 TIP3W 130 11.138 4.769 1.754 1.00 0.00 WT1 H -ATOM 57 H2 TIP3W 130 10.657 6.212 1.493 1.00 0.00 WT1 H -ATOM 58 OH2 TIP3W 133 8.647 4.314 19.278 1.00 0.00 WT1 O -ATOM 59 H1 TIP3W 133 7.964 3.611 19.326 1.00 0.00 WT1 H -ATOM 60 H2 TIP3W 133 8.043 5.064 19.153 1.00 0.00 WT1 H -ATOM 61 OH2 TIP3W 134 8.381 17.319 23.275 1.00 0.00 WT1 O -ATOM 62 H1 TIP3W 134 7.516 17.340 23.695 1.00 0.00 WT1 H -ATOM 63 H2 TIP3W 134 8.431 18.263 23.009 1.00 0.00 WT1 H -ATOM 64 OH2 TIP3W 150 4.299 17.774 7.169 1.00 0.00 WT1 O -ATOM 65 H1 TIP3W 150 3.303 17.803 7.322 1.00 0.00 WT1 H -ATOM 66 H2 TIP3W 150 4.533 18.755 6.924 1.00 0.00 WT1 H -ATOM 67 OH2 TIP3W 152 8.892 12.977 5.321 1.00 0.00 WT1 O -ATOM 68 H1 TIP3W 152 8.119 12.478 5.443 1.00 0.00 WT1 H -ATOM 69 H2 TIP3W 152 9.342 12.557 4.536 1.00 0.00 WT1 H -ATOM 70 OH2 TIP3W 167 2.174 18.468 2.212 1.00 0.00 WT1 O -ATOM 71 H1 TIP3W 167 2.632 17.628 2.203 1.00 0.00 WT1 H -ATOM 72 H2 TIP3W 167 2.931 19.120 2.281 1.00 0.00 WT1 H -ATOM 73 OH2 TIP3W 239 13.612 17.680 18.622 1.00 0.00 WT1 O -ATOM 74 H1 TIP3W 239 13.744 17.414 19.508 1.00 0.00 WT1 H -ATOM 75 H2 TIP3W 239 14.526 17.831 18.347 1.00 0.00 WT1 H -ATOM 76 OH2 TIP3W 443 9.935 12.876 10.191 1.00 0.00 WT1 O -ATOM 77 H1 TIP3W 443 9.709 12.098 9.634 1.00 0.00 WT1 H -ATOM 78 H2 TIP3W 443 9.472 12.766 11.018 1.00 0.00 WT1 H -ATOM 79 OH2 TIP3W 450 7.060 2.074 19.830 1.00 0.00 WT1 O -ATOM 80 H1 TIP3W 450 7.650 1.619 20.528 1.00 0.00 WT1 H -ATOM 81 H2 TIP3W 450 6.148 1.796 20.035 1.00 0.00 WT1 H -ATOM 82 OH2 TIP3W 465 13.891 1.919 2.992 1.00 0.00 WT1 O -ATOM 83 H1 TIP3W 465 14.198 2.681 3.422 1.00 0.00 WT1 H -ATOM 84 H2 TIP3W 465 13.212 1.577 3.578 1.00 0.00 WT1 H -ATOM 85 OH2 TIP3W 466 8.823 10.581 8.827 1.00 0.00 WT1 O -ATOM 86 H1 TIP3W 466 8.183 10.753 8.148 1.00 0.00 WT1 H -ATOM 87 H2 TIP3W 466 8.389 10.061 9.534 1.00 0.00 WT1 H -ATOM 88 OH2 TIP3W 469 9.078 11.967 12.734 1.00 0.00 WT1 O -ATOM 89 H1 TIP3W 469 8.228 11.561 12.993 1.00 0.00 WT1 H -ATOM 90 H2 TIP3W 469 9.512 12.194 13.560 1.00 0.00 WT1 H -ATOM 91 OH2 TIP3W 484 10.282 0.640 2.053 1.00 0.00 WT1 O -ATOM 92 H1 TIP3W 484 10.367 0.959 3.016 1.00 0.00 WT1 H -ATOM 93 H2 TIP3W 484 9.743 1.323 1.667 1.00 0.00 WT1 H -ATOM 94 OH2 TIP3W 485 4.618 8.125 7.777 1.00 0.00 WT1 O -ATOM 95 H1 TIP3W 485 5.405 7.919 8.314 1.00 0.00 WT1 H -ATOM 96 H2 TIP3W 485 4.002 8.458 8.422 1.00 0.00 WT1 H -ATOM 97 OH2 TIP3W 486 3.403 4.687 9.815 1.00 0.00 WT1 O -ATOM 98 H1 TIP3W 486 3.109 5.272 9.097 1.00 0.00 WT1 H -ATOM 99 H2 TIP3W 486 3.817 3.973 9.327 1.00 0.00 WT1 H -ATOM 100 OH2 TIP3W 489 3.276 7.465 19.325 1.00 0.00 WT1 O -ATOM 101 H1 TIP3W 489 2.772 6.991 19.964 1.00 0.00 WT1 H -ATOM 102 H2 TIP3W 489 3.604 8.288 19.753 1.00 0.00 WT1 H -ATOM 103 OH2 TIP3W 503 3.119 10.325 13.158 1.00 0.00 WT1 O -ATOM 104 H1 TIP3W 503 3.598 10.900 12.512 1.00 0.00 WT1 H -ATOM 105 H2 TIP3W 503 3.440 9.430 12.962 1.00 0.00 WT1 H -ATOM 106 OH2 TIP3W 506 2.378 5.806 16.253 1.00 0.00 WT1 O -ATOM 107 H1 TIP3W 506 2.157 6.161 17.099 1.00 0.00 WT1 H -ATOM 108 H2 TIP3W 506 3.301 6.032 16.126 1.00 0.00 WT1 H -ATOM 109 OH2 TIP3W 507 6.382 22.271 2.319 1.00 0.00 WT1 O -ATOM 110 H1 TIP3W 507 5.550 22.035 1.847 1.00 0.00 WT1 H -ATOM 111 H2 TIP3W 507 6.859 21.472 2.192 1.00 0.00 WT1 H -ATOM 112 OH2 TIP3W 509 4.017 3.905 19.418 1.00 0.00 WT1 O -ATOM 113 H1 TIP3W 509 3.142 4.042 19.132 1.00 0.00 WT1 H -ATOM 114 H2 TIP3W 509 4.582 4.727 19.295 1.00 0.00 WT1 H -ATOM 115 OH2 TIP3W 511 2.344 20.472 21.631 1.00 0.00 WT1 O -ATOM 116 H1 TIP3W 511 2.932 20.821 20.945 1.00 0.00 WT1 H -ATOM 117 H2 TIP3W 511 1.467 20.548 21.138 1.00 0.00 WT1 H -ATOM 118 OH2 TIP3W 517 14.526 10.532 20.137 1.00 0.00 WT1 O -ATOM 119 H1 TIP3W 517 14.162 9.733 20.503 1.00 0.00 WT1 H -ATOM 120 H2 TIP3W 517 14.466 10.420 19.194 1.00 0.00 WT1 H -ATOM 121 OH2 TIP3W 533 5.573 14.804 19.090 1.00 0.00 WT1 O -ATOM 122 H1 TIP3W 533 5.959 15.339 19.808 1.00 0.00 WT1 H -ATOM 123 H2 TIP3W 533 5.869 15.413 18.331 1.00 0.00 WT1 H -ATOM 124 OH2 TIP3W 543 5.458 13.097 4.589 1.00 0.00 WT1 O -ATOM 125 H1 TIP3W 543 5.673 13.019 3.612 1.00 0.00 WT1 H -ATOM 126 H2 TIP3W 543 4.899 13.894 4.657 1.00 0.00 WT1 H -ATOM 127 OH2 TIP3W 550 4.552 1.370 20.330 1.00 0.00 WT1 O -ATOM 128 H1 TIP3W 550 4.274 2.194 19.953 1.00 0.00 WT1 H -ATOM 129 H2 TIP3W 550 4.235 0.801 19.571 1.00 0.00 WT1 H -ATOM 130 OH2 TIP3W 554 5.160 13.744 7.954 1.00 0.00 WT1 O -ATOM 131 H1 TIP3W 554 6.048 13.422 8.207 1.00 0.00 WT1 H -ATOM 132 H2 TIP3W 554 5.008 14.493 8.528 1.00 0.00 WT1 H -ATOM 133 OH2 TIP3W 558 10.390 6.386 18.828 1.00 0.00 WT1 O -ATOM 134 H1 TIP3W 558 10.688 6.484 19.731 1.00 0.00 WT1 H -ATOM 135 H2 TIP3W 558 9.844 5.589 18.921 1.00 0.00 WT1 H -ATOM 136 OH2 TIP3W 562 1.678 21.942 1.035 1.00 0.00 WT1 O -ATOM 137 H1 TIP3W 562 1.272 21.280 1.592 1.00 0.00 WT1 H -ATOM 138 H2 TIP3W 562 1.498 22.809 1.493 1.00 0.00 WT1 H -ATOM 139 OH2 TIP3W 568 9.630 21.547 3.000 1.00 0.00 WT1 O -ATOM 140 H1 TIP3W 568 9.601 22.471 2.643 1.00 0.00 WT1 H -ATOM 141 H2 TIP3W 568 9.287 20.954 2.312 1.00 0.00 WT1 H -ATOM 142 OH2 TIP3W 575 2.344 10.571 2.624 1.00 0.00 WT1 O -ATOM 143 H1 TIP3W 575 2.122 10.753 3.553 1.00 0.00 WT1 H -ATOM 144 H2 TIP3W 575 2.947 9.791 2.617 1.00 0.00 WT1 H -ATOM 145 OH2 TIP3W 584 0.823 23.668 2.888 1.00 0.00 WT1 O -ATOM 146 H1 TIP3W 584 1.636 23.316 3.340 1.00 0.00 WT1 H -ATOM 147 H2 TIP3W 584 0.253 23.978 3.640 1.00 0.00 WT1 H -ATOM 148 OH2 TIP3W 594 2.710 6.185 7.540 1.00 0.00 WT1 O -ATOM 149 H1 TIP3W 594 2.467 6.236 6.561 1.00 0.00 WT1 H -ATOM 150 H2 TIP3W 594 3.410 6.855 7.580 1.00 0.00 WT1 H -ATOM 151 OH2 TIP3W 595 6.911 19.458 17.335 1.00 0.00 WT1 O -ATOM 152 H1 TIP3W 595 7.517 20.118 16.957 1.00 0.00 WT1 H -ATOM 153 H2 TIP3W 595 6.315 19.136 16.588 1.00 0.00 WT1 H -ATOM 154 OH2 TIP3W 613 13.540 22.220 2.748 1.00 0.00 WT1 O -ATOM 155 H1 TIP3W 613 12.965 22.475 3.462 1.00 0.00 WT1 H -ATOM 156 H2 TIP3W 613 14.428 22.404 3.074 1.00 0.00 WT1 H -ATOM 157 OH2 TIP3W 634 10.929 14.750 5.718 1.00 0.00 WT1 O -ATOM 158 H1 TIP3W 634 10.050 14.541 5.408 1.00 0.00 WT1 H -ATOM 159 H2 TIP3W 634 11.401 13.879 5.717 1.00 0.00 WT1 H -ATOM 160 OH2 TIP3W 822 0.747 4.469 10.579 1.00 0.00 WT1 O -ATOM 161 H1 TIP3W 822 0.426 3.568 10.339 1.00 0.00 WT1 H -ATOM 162 H2 TIP3W 822 1.505 4.585 9.990 1.00 0.00 WT1 H -ATOM 163 OH2 TIP3W 849 5.356 5.388 16.046 1.00 0.00 WT1 O -ATOM 164 H1 TIP3W 849 5.884 6.064 16.461 1.00 0.00 WT1 H -ATOM 165 H2 TIP3W 849 5.592 4.622 16.537 1.00 0.00 WT1 H -ATOM 166 OH2 TIP3W 867 10.704 6.721 15.883 1.00 0.00 WT1 O -ATOM 167 H1 TIP3W 867 10.901 6.912 16.836 1.00 0.00 WT1 H -ATOM 168 H2 TIP3W 867 10.127 5.972 15.998 1.00 0.00 WT1 H -ATOM 169 OH2 TIP3W 891 11.763 19.614 9.958 1.00 0.00 WT1 O -ATOM 170 H1 TIP3W 891 12.279 20.405 9.866 1.00 0.00 WT1 H -ATOM 171 H2 TIP3W 891 12.435 18.905 9.901 1.00 0.00 WT1 H -ATOM 172 OH2 TIP3W 906 7.027 2.224 13.411 1.00 0.00 WT1 O -ATOM 173 H1 TIP3W 906 6.185 2.801 13.535 1.00 0.00 WT1 H -ATOM 174 H2 TIP3W 906 6.692 1.403 13.742 1.00 0.00 WT1 H -ATOM 175 OH2 TIP3W 908 4.028 7.699 12.776 1.00 0.00 WT1 O -ATOM 176 H1 TIP3W 908 4.577 7.193 12.138 1.00 0.00 WT1 H -ATOM 177 H2 TIP3W 908 3.171 7.320 12.544 1.00 0.00 WT1 H -ATOM 178 OH2 TIP3W 924 12.493 9.451 2.215 1.00 0.00 WT1 O -ATOM 179 H1 TIP3W 924 12.908 9.840 2.987 1.00 0.00 WT1 H -ATOM 180 H2 TIP3W 924 12.982 8.641 2.039 1.00 0.00 WT1 H -ATOM 181 OH2 TIP3W 927 11.177 9.610 7.928 1.00 0.00 WT1 O -ATOM 182 H1 TIP3W 927 10.443 10.172 8.053 1.00 0.00 WT1 H -ATOM 183 H2 TIP3W 927 10.866 8.788 8.298 1.00 0.00 WT1 H -ATOM 184 OH2 TIP3W 928 1.838 3.206 15.398 1.00 0.00 WT1 O -ATOM 185 H1 TIP3W 928 2.201 4.081 15.545 1.00 0.00 WT1 H -ATOM 186 H2 TIP3W 928 2.117 2.999 14.422 1.00 0.00 WT1 H -ATOM 187 OH2 TIP3W 930 1.899 11.624 17.893 1.00 0.00 WT1 O -ATOM 188 H1 TIP3W 930 1.139 11.678 17.305 1.00 0.00 WT1 H -ATOM 189 H2 TIP3W 930 2.258 12.535 17.855 1.00 0.00 WT1 H -ATOM 190 OH2 TIP3W 932 9.220 13.904 17.340 1.00 0.00 WT1 O -ATOM 191 H1 TIP3W 932 10.062 14.198 17.738 1.00 0.00 WT1 H -ATOM 192 H2 TIP3W 932 9.394 12.999 17.102 1.00 0.00 WT1 H -ATOM 193 OH2 TIP3W 933 3.458 9.868 22.419 1.00 0.00 WT1 O -ATOM 194 H1 TIP3W 933 4.398 10.016 22.654 1.00 0.00 WT1 H -ATOM 195 H2 TIP3W 933 3.448 10.189 21.495 1.00 0.00 WT1 H -ATOM 196 OH2 TIP3W 947 15.430 3.274 7.407 1.00 0.00 WT1 O -ATOM 197 H1 TIP3W 947 15.458 2.741 8.157 1.00 0.00 WT1 H -ATOM 198 H2 TIP3W 947 15.933 2.740 6.770 1.00 0.00 WT1 H -ATOM 199 OH2 TIP3W 948 13.134 4.535 6.559 1.00 0.00 WT1 O -ATOM 200 H1 TIP3W 948 12.434 3.932 6.938 1.00 0.00 WT1 H -ATOM 201 H2 TIP3W 948 13.959 4.162 6.965 1.00 0.00 WT1 H -ATOM 202 OH2 TIP3W 951 10.295 14.066 14.320 1.00 0.00 WT1 O -ATOM 203 H1 TIP3W 951 10.592 14.067 15.226 1.00 0.00 WT1 H -ATOM 204 H2 TIP3W 951 9.322 14.226 14.350 1.00 0.00 WT1 H -ATOM 205 OH2 TIP3W 964 7.830 19.751 1.995 1.00 0.00 WT1 O -ATOM 206 H1 TIP3W 964 7.257 19.870 1.247 1.00 0.00 WT1 H -ATOM 207 H2 TIP3W 964 8.329 18.923 1.885 1.00 0.00 WT1 H -ATOM 208 OH2 TIP3W 972 15.027 11.249 9.806 1.00 0.00 WT1 O -ATOM 209 H1 TIP3W 972 15.636 10.953 9.104 1.00 0.00 WT1 H -ATOM 210 H2 TIP3W 972 14.929 12.194 9.545 1.00 0.00 WT1 H -ATOM 211 OH2 TIP3W 974 10.274 11.448 20.959 1.00 0.00 WT1 O -ATOM 212 H1 TIP3W 974 10.893 11.073 21.654 1.00 0.00 WT1 H -ATOM 213 H2 TIP3W 974 10.344 10.891 20.238 1.00 0.00 WT1 H -ATOM 214 OH2 TIP3W 975 11.473 6.075 21.702 1.00 0.00 WT1 O -ATOM 215 H1 TIP3W 975 12.046 5.667 22.431 1.00 0.00 WT1 H -ATOM 216 H2 TIP3W 975 10.554 5.939 22.100 1.00 0.00 WT1 H -ATOM 217 OH2 TIP3W 995 6.800 16.659 17.184 1.00 0.00 WT1 O -ATOM 218 H1 TIP3W 995 7.143 16.649 16.327 1.00 0.00 WT1 H -ATOM 219 H2 TIP3W 995 7.109 17.502 17.568 1.00 0.00 WT1 H -ATOM 220 OH2 TIP3W1007 14.603 18.110 3.213 1.00 0.00 WT1 O -ATOM 221 H1 TIP3W1007 14.275 17.655 3.963 1.00 0.00 WT1 H -ATOM 222 H2 TIP3W1007 13.842 18.606 2.878 1.00 0.00 WT1 H -ATOM 223 OH2 TIP3W1011 4.753 20.139 5.475 1.00 0.00 WT1 O -ATOM 224 H1 TIP3W1011 4.769 21.053 5.846 1.00 0.00 WT1 H -ATOM 225 H2 TIP3W1011 5.663 20.031 5.201 1.00 0.00 WT1 H -ATOM 226 OH2 TIP3W1013 1.615 17.355 14.355 1.00 0.00 WT1 O -ATOM 227 H1 TIP3W1013 1.225 16.480 14.420 1.00 0.00 WT1 H -ATOM 228 H2 TIP3W1013 0.859 17.984 14.051 1.00 0.00 WT1 H -ATOM 229 OH2 TIP3W1014 11.087 15.787 20.150 1.00 0.00 WT1 O -ATOM 230 H1 TIP3W1014 11.221 14.877 19.698 1.00 0.00 WT1 H -ATOM 231 H2 TIP3W1014 11.936 15.940 20.591 1.00 0.00 WT1 H -ATOM 232 OH2 TIP3W1017 9.784 18.060 16.439 1.00 0.00 WT1 O -ATOM 233 H1 TIP3W1017 10.576 18.166 15.922 1.00 0.00 WT1 H -ATOM 234 H2 TIP3W1017 9.941 18.584 17.234 1.00 0.00 WT1 H -ATOM 235 OH2 TIP3W1018 2.369 19.620 10.838 1.00 0.00 WT1 O -ATOM 236 H1 TIP3W1018 2.051 19.425 11.701 1.00 0.00 WT1 H -ATOM 237 H2 TIP3W1018 3.347 19.717 10.923 1.00 0.00 WT1 H -ATOM 238 OH2 TIP3W1027 15.158 15.218 1.453 1.00 0.00 WT1 O -ATOM 239 H1 TIP3W1027 15.286 16.123 1.160 1.00 0.00 WT1 H -ATOM 240 H2 TIP3W1027 14.175 15.219 1.587 1.00 0.00 WT1 H -ATOM 241 OH2 TIP3W1032 7.929 9.601 4.322 1.00 0.00 WT1 O -ATOM 242 H1 TIP3W1032 7.364 10.340 3.912 1.00 0.00 WT1 H -ATOM 243 H2 TIP3W1032 7.318 9.011 4.820 1.00 0.00 WT1 H -ATOM 244 OH2 TIP3W1053 11.585 23.121 19.455 1.00 0.00 WT1 O -ATOM 245 H1 TIP3W1053 12.413 23.205 19.982 1.00 0.00 WT1 H -ATOM 246 H2 TIP3W1053 10.816 23.266 20.095 1.00 0.00 WT1 H -ATOM 247 OH2 TIP3W1301 3.320 1.439 3.693 1.00 0.00 WT1 O -ATOM 248 H1 TIP3W1301 3.018 1.263 2.795 1.00 0.00 WT1 H -ATOM 249 H2 TIP3W1301 4.218 1.737 3.533 1.00 0.00 WT1 H -ATOM 250 OH2 TIP3W1308 8.378 22.836 14.074 1.00 0.00 WT1 O -ATOM 251 H1 TIP3W1308 9.127 23.085 13.478 1.00 0.00 WT1 H -ATOM 252 H2 TIP3W1308 7.806 23.652 14.112 1.00 0.00 WT1 H -ATOM 253 OH2 TIP3W1328 4.539 2.605 8.295 1.00 0.00 WT1 O -ATOM 254 H1 TIP3W1328 5.460 2.702 8.123 1.00 0.00 WT1 H -ATOM 255 H2 TIP3W1328 4.434 1.616 8.363 1.00 0.00 WT1 H -ATOM 256 OH2 TIP3W1344 8.883 21.581 5.760 1.00 0.00 WT1 O -ATOM 257 H1 TIP3W1344 8.705 22.232 6.446 1.00 0.00 WT1 H -ATOM 258 H2 TIP3W1344 9.357 22.008 5.077 1.00 0.00 WT1 H -ATOM 259 OH2 TIP3W1349 12.793 13.364 12.168 1.00 0.00 WT1 O -ATOM 260 H1 TIP3W1349 12.787 13.548 11.223 1.00 0.00 WT1 H -ATOM 261 H2 TIP3W1349 11.995 13.794 12.399 1.00 0.00 WT1 H -ATOM 262 OH2 TIP3W1352 6.667 7.547 9.646 1.00 0.00 WT1 O -ATOM 263 H1 TIP3W1352 6.103 6.975 10.296 1.00 0.00 WT1 H -ATOM 264 H2 TIP3W1352 7.558 7.292 10.046 1.00 0.00 WT1 H -ATOM 265 OH2 TIP3W1354 0.182 23.403 21.361 1.00 0.00 WT1 O -ATOM 266 H1 TIP3W1354 0.301 23.585 22.346 1.00 0.00 WT1 H -ATOM 267 H2 TIP3W1354 1.001 22.867 21.220 1.00 0.00 WT1 H -ATOM 268 OH2 TIP3W1355 11.347 16.007 23.148 1.00 0.00 WT1 O -ATOM 269 H1 TIP3W1355 11.779 15.126 23.087 1.00 0.00 WT1 H -ATOM 270 H2 TIP3W1355 10.586 15.923 22.581 1.00 0.00 WT1 H -ATOM 271 OH2 TIP3W1367 10.129 17.485 6.550 1.00 0.00 WT1 O -ATOM 272 H1 TIP3W1367 9.231 17.467 6.920 1.00 0.00 WT1 H -ATOM 273 H2 TIP3W1367 10.108 16.702 5.985 1.00 0.00 WT1 H -ATOM 274 OH2 TIP3W1370 4.654 5.717 5.023 1.00 0.00 WT1 O -ATOM 275 H1 TIP3W1370 5.059 5.126 4.395 1.00 0.00 WT1 H -ATOM 276 H2 TIP3W1370 5.409 5.785 5.634 1.00 0.00 WT1 H -ATOM 277 OH2 TIP3W1371 12.336 14.905 9.350 1.00 0.00 WT1 O -ATOM 278 H1 TIP3W1371 11.849 15.588 8.883 1.00 0.00 WT1 H -ATOM 279 H2 TIP3W1371 11.568 14.375 9.770 1.00 0.00 WT1 H -ATOM 280 OH2 TIP3W1374 5.488 14.255 13.212 1.00 0.00 WT1 O -ATOM 281 H1 TIP3W1374 6.279 14.126 13.709 1.00 0.00 WT1 H -ATOM 282 H2 TIP3W1374 4.864 13.991 13.878 1.00 0.00 WT1 H -ATOM 283 OH2 TIP3W1387 3.686 8.353 3.401 1.00 0.00 WT1 O -ATOM 284 H1 TIP3W1387 4.494 7.930 3.084 1.00 0.00 WT1 H -ATOM 285 H2 TIP3W1387 3.041 7.727 3.197 1.00 0.00 WT1 H -ATOM 286 OH2 TIP3W1388 15.005 14.526 19.133 1.00 0.00 WT1 O -ATOM 287 H1 TIP3W1388 15.742 13.941 19.238 1.00 0.00 WT1 H -ATOM 288 H2 TIP3W1388 14.746 14.453 18.188 1.00 0.00 WT1 H -ATOM 289 OH2 TIP3W1389 15.427 13.899 13.418 1.00 0.00 WT1 O -ATOM 290 H1 TIP3W1389 15.598 14.703 13.915 1.00 0.00 WT1 H -ATOM 291 H2 TIP3W1389 14.569 14.032 12.994 1.00 0.00 WT1 H -ATOM 292 OH2 TIP3W1392 15.117 16.342 15.320 1.00 0.00 WT1 O -ATOM 293 H1 TIP3W1392 14.190 16.658 15.235 1.00 0.00 WT1 H -ATOM 294 H2 TIP3W1392 15.725 17.080 14.950 1.00 0.00 WT1 H -ATOM 295 OH2 TIP3W1407 13.263 23.513 7.326 1.00 0.00 WT1 O -ATOM 296 H1 TIP3W1407 14.083 23.900 7.689 1.00 0.00 WT1 H -ATOM 297 H2 TIP3W1407 13.669 22.803 6.739 1.00 0.00 WT1 H -ATOM 298 OH2 TIP3W1411 10.030 11.441 3.434 1.00 0.00 WT1 O -ATOM 299 H1 TIP3W1411 9.274 10.827 3.422 1.00 0.00 WT1 H -ATOM 300 H2 TIP3W1411 10.533 11.362 2.661 1.00 0.00 WT1 H -ATOM 301 OH2 TIP3W1412 10.550 9.544 11.315 1.00 0.00 WT1 O -ATOM 302 H1 TIP3W1412 10.055 10.343 11.396 1.00 0.00 WT1 H -ATOM 303 H2 TIP3W1412 11.460 9.846 11.337 1.00 0.00 WT1 H -ATOM 304 OH2 TIP3W1414 2.005 17.796 21.122 1.00 0.00 WT1 O -ATOM 305 H1 TIP3W1414 2.773 17.325 21.598 1.00 0.00 WT1 H -ATOM 306 H2 TIP3W1414 2.173 18.758 21.265 1.00 0.00 WT1 H -ATOM 307 OH2 TIP3W1415 13.553 15.240 21.435 1.00 0.00 WT1 O -ATOM 308 H1 TIP3W1415 14.103 14.959 20.726 1.00 0.00 WT1 H -ATOM 309 H2 TIP3W1415 13.422 14.470 21.979 1.00 0.00 WT1 H -ATOM 310 OH2 TIP3W1418 11.456 2.350 19.585 1.00 0.00 WT1 O -ATOM 311 H1 TIP3W1418 10.731 2.931 19.730 1.00 0.00 WT1 H -ATOM 312 H2 TIP3W1418 11.546 1.862 20.401 1.00 0.00 WT1 H -ATOM 313 OH2 TIP3W1428 13.068 2.914 10.149 1.00 0.00 WT1 O -ATOM 314 H1 TIP3W1428 12.803 2.473 9.295 1.00 0.00 WT1 H -ATOM 315 H2 TIP3W1428 14.010 2.849 10.112 1.00 0.00 WT1 H -ATOM 316 OH2 TIP3W1429 5.450 9.067 5.337 1.00 0.00 WT1 O -ATOM 317 H1 TIP3W1429 4.722 8.840 4.711 1.00 0.00 WT1 H -ATOM 318 H2 TIP3W1429 4.939 8.770 6.117 1.00 0.00 WT1 H -ATOM 319 OH2 TIP3W1433 3.297 18.771 17.303 1.00 0.00 WT1 O -ATOM 320 H1 TIP3W1433 3.913 19.272 17.825 1.00 0.00 WT1 H -ATOM 321 H2 TIP3W1433 3.616 18.935 16.408 1.00 0.00 WT1 H -ATOM 322 OH2 TIP3W1435 6.597 15.954 21.463 1.00 0.00 WT1 O -ATOM 323 H1 TIP3W1435 7.157 15.160 21.200 1.00 0.00 WT1 H -ATOM 324 H2 TIP3W1435 7.205 16.451 22.021 1.00 0.00 WT1 H -ATOM 325 OH2 TIP3W1440 1.443 3.980 18.627 1.00 0.00 WT1 O -ATOM 326 H1 TIP3W1440 1.536 3.050 18.247 1.00 0.00 WT1 H -ATOM 327 H2 TIP3W1440 0.589 4.282 18.256 1.00 0.00 WT1 H -ATOM 328 OH2 TIP3W1451 3.248 22.876 3.701 1.00 0.00 WT1 O -ATOM 329 H1 TIP3W1451 2.662 22.334 4.248 1.00 0.00 WT1 H -ATOM 330 H2 TIP3W1451 4.106 22.410 3.781 1.00 0.00 WT1 H -ATOM 331 OH2 TIP3W1454 8.943 19.607 9.393 1.00 0.00 WT1 O -ATOM 332 H1 TIP3W1454 9.890 19.666 9.174 1.00 0.00 WT1 H -ATOM 333 H2 TIP3W1454 8.551 19.202 8.586 1.00 0.00 WT1 H -ATOM 334 OH2 TIP3W1455 7.534 23.313 22.010 1.00 0.00 WT1 O -ATOM 335 H1 TIP3W1455 7.309 22.777 22.738 1.00 0.00 WT1 H -ATOM 336 H2 TIP3W1455 6.697 23.403 21.532 1.00 0.00 WT1 H -ATOM 337 OH2 TIP3W1457 13.340 13.560 16.477 1.00 0.00 WT1 O -ATOM 338 H1 TIP3W1457 13.400 13.568 15.542 1.00 0.00 WT1 H -ATOM 339 H2 TIP3W1457 12.852 14.406 16.633 1.00 0.00 WT1 H -ATOM 340 OH2 TIP3W1458 8.344 7.845 20.429 1.00 0.00 WT1 O -ATOM 341 H1 TIP3W1458 8.479 8.292 21.236 1.00 0.00 WT1 H -ATOM 342 H2 TIP3W1458 9.102 8.059 19.900 1.00 0.00 WT1 H -ATOM 343 OH2 TIP3W1474 6.901 21.557 9.326 1.00 0.00 WT1 O -ATOM 344 H1 TIP3W1474 7.410 20.744 9.384 1.00 0.00 WT1 H -ATOM 345 H2 TIP3W1474 7.474 22.077 8.759 1.00 0.00 WT1 H -ATOM 346 OH2 TIP3W1494 14.403 7.815 15.212 1.00 0.00 WT1 O -ATOM 347 H1 TIP3W1494 13.532 8.206 14.911 1.00 0.00 WT1 H -ATOM 348 H2 TIP3W1494 14.885 7.681 14.373 1.00 0.00 WT1 H -ATOM 349 OH2 TIP3W1497 6.857 11.138 6.829 1.00 0.00 WT1 O -ATOM 350 H1 TIP3W1497 6.107 11.750 6.800 1.00 0.00 WT1 H -ATOM 351 H2 TIP3W1497 6.480 10.387 6.353 1.00 0.00 WT1 H -ATOM 352 OH2 TIP3W1512 10.309 21.500 11.481 1.00 0.00 WT1 O -ATOM 353 H1 TIP3W1512 11.014 20.928 11.185 1.00 0.00 WT1 H -ATOM 354 H2 TIP3W1512 9.595 20.961 11.183 1.00 0.00 WT1 H -ATOM 355 OH2 TIP3W1532 13.235 22.943 15.633 1.00 0.00 WT1 O -ATOM 356 H1 TIP3W1532 12.613 22.525 16.194 1.00 0.00 WT1 H -ATOM 357 H2 TIP3W1532 14.027 22.981 16.180 1.00 0.00 WT1 H -ATOM 358 OH2 TIP3W1559 6.818 20.066 20.150 1.00 0.00 WT1 O -ATOM 359 H1 TIP3W1559 7.686 20.067 20.626 1.00 0.00 WT1 H -ATOM 360 H2 TIP3W1559 6.969 19.869 19.212 1.00 0.00 WT1 H -ATOM 361 OH2 TIP3W1611 7.975 20.030 22.745 1.00 0.00 WT1 O -ATOM 362 H1 TIP3W1611 8.632 20.654 22.435 1.00 0.00 WT1 H -ATOM 363 H2 TIP3W1611 7.441 20.490 23.501 1.00 0.00 WT1 H -ATOM 364 OH2 TIP3W1707 12.113 0.921 4.942 1.00 0.00 WT1 O -ATOM 365 H1 TIP3W1707 12.819 0.635 5.562 1.00 0.00 WT1 H -ATOM 366 H2 TIP3W1707 11.814 1.896 5.223 1.00 0.00 WT1 H -ATOM 367 OH2 TIP3W1723 9.197 4.375 15.964 1.00 0.00 WT1 O -ATOM 368 H1 TIP3W1723 9.163 3.590 15.387 1.00 0.00 WT1 H -ATOM 369 H2 TIP3W1723 8.516 4.167 16.604 1.00 0.00 WT1 H -ATOM 370 OH2 TIP3W1725 2.421 3.775 5.058 1.00 0.00 WT1 O -ATOM 371 H1 TIP3W1725 2.684 2.934 4.652 1.00 0.00 WT1 H -ATOM 372 H2 TIP3W1725 3.219 4.340 5.048 1.00 0.00 WT1 H -ATOM 373 OH2 TIP3W1729 6.794 6.875 22.997 1.00 0.00 WT1 O -ATOM 374 H1 TIP3W1729 7.166 7.815 23.093 1.00 0.00 WT1 H -ATOM 375 H2 TIP3W1729 5.834 7.029 23.036 1.00 0.00 WT1 H -ATOM 376 OH2 TIP3W1730 11.518 2.141 14.835 1.00 0.00 WT1 O -ATOM 377 H1 TIP3W1730 11.356 2.769 14.101 1.00 0.00 WT1 H -ATOM 378 H2 TIP3W1730 12.345 1.727 14.583 1.00 0.00 WT1 H -ATOM 379 OH2 TIP3W1733 3.174 1.584 16.976 1.00 0.00 WT1 O -ATOM 380 H1 TIP3W1733 2.370 2.077 16.810 1.00 0.00 WT1 H -ATOM 381 H2 TIP3W1733 3.270 0.961 16.252 1.00 0.00 WT1 H -ATOM 382 OH2 TIP3W1746 10.848 10.071 18.631 1.00 0.00 WT1 O -ATOM 383 H1 TIP3W1746 10.345 10.477 17.907 1.00 0.00 WT1 H -ATOM 384 H2 TIP3W1746 11.663 10.551 18.638 1.00 0.00 WT1 H -ATOM 385 OH2 TIP3W1752 12.069 8.766 23.082 1.00 0.00 WT1 O -ATOM 386 H1 TIP3W1752 12.023 9.290 23.888 1.00 0.00 WT1 H -ATOM 387 H2 TIP3W1752 11.590 7.956 23.400 1.00 0.00 WT1 H -ATOM 388 OH2 TIP3W1764 5.141 1.611 0.499 1.00 0.00 WT1 O -ATOM 389 H1 TIP3W1764 4.697 1.110 1.234 1.00 0.00 WT1 H -ATOM 390 H2 TIP3W1764 6.031 1.302 0.586 1.00 0.00 WT1 H -ATOM 391 OH2 TIP3W1771 2.509 3.505 12.910 1.00 0.00 WT1 O -ATOM 392 H1 TIP3W1771 2.114 4.138 12.315 1.00 0.00 WT1 H -ATOM 393 H2 TIP3W1771 2.715 2.712 12.383 1.00 0.00 WT1 H -ATOM 394 OH2 TIP3W1773 14.354 1.352 14.004 1.00 0.00 WT1 O -ATOM 395 H1 TIP3W1773 14.694 0.623 14.565 1.00 0.00 WT1 H -ATOM 396 H2 TIP3W1773 14.573 2.195 14.426 1.00 0.00 WT1 H -ATOM 397 OH2 TIP3W1788 14.578 23.489 17.850 1.00 0.00 WT1 O -ATOM 398 H1 TIP3W1788 15.476 23.267 17.861 1.00 0.00 WT1 H -ATOM 399 H2 TIP3W1788 14.359 23.484 18.771 1.00 0.00 WT1 H -ATOM 400 OH2 TIP3W1789 5.461 6.754 1.943 1.00 0.00 WT1 O -ATOM 401 H1 TIP3W1789 6.412 6.627 2.018 1.00 0.00 WT1 H -ATOM 402 H2 TIP3W1789 5.209 5.956 1.434 1.00 0.00 WT1 H -ATOM 403 OH2 TIP3W1795 14.101 1.902 22.316 1.00 0.00 WT1 O -ATOM 404 H1 TIP3W1795 14.886 2.398 22.002 1.00 0.00 WT1 H -ATOM 405 H2 TIP3W1795 14.108 1.041 21.813 1.00 0.00 WT1 H -ATOM 406 OH2 TIP3W1813 6.142 11.858 16.052 1.00 0.00 WT1 O -ATOM 407 H1 TIP3W1813 5.762 12.642 15.675 1.00 0.00 WT1 H -ATOM 408 H2 TIP3W1813 5.566 11.146 15.661 1.00 0.00 WT1 H -ATOM 409 OH2 TIP3W1814 11.187 19.104 18.681 1.00 0.00 WT1 O -ATOM 410 H1 TIP3W1814 12.029 18.566 18.863 1.00 0.00 WT1 H -ATOM 411 H2 TIP3W1814 10.574 18.773 19.364 1.00 0.00 WT1 H -ATOM 412 OH2 TIP3W1829 11.780 13.509 0.983 1.00 0.00 WT1 O -ATOM 413 H1 TIP3W1829 12.311 13.422 1.794 1.00 0.00 WT1 H -ATOM 414 H2 TIP3W1829 12.379 13.816 0.300 1.00 0.00 WT1 H -ATOM 415 OH2 TIP3W1830 13.410 13.796 3.206 1.00 0.00 WT1 O -ATOM 416 H1 TIP3W1830 12.860 13.342 3.952 1.00 0.00 WT1 H -ATOM 417 H2 TIP3W1830 14.378 13.624 3.486 1.00 0.00 WT1 H -ATOM 418 OH2 TIP3W1831 7.314 0.228 9.152 1.00 0.00 WT1 O -ATOM 419 H1 TIP3W1831 7.447 0.196 8.157 1.00 0.00 WT1 H -ATOM 420 H2 TIP3W1831 8.219 0.336 9.426 1.00 0.00 WT1 H -ATOM 421 OH2 TIP3W1853 0.289 10.538 13.468 1.00 0.00 WT1 O -ATOM 422 H1 TIP3W1853 0.286 10.937 12.602 1.00 0.00 WT1 H -ATOM 423 H2 TIP3W1853 1.262 10.357 13.669 1.00 0.00 WT1 H -ATOM 424 OH2 TIP3W1856 12.440 12.407 5.370 1.00 0.00 WT1 O -ATOM 425 H1 TIP3W1856 11.652 11.887 5.105 1.00 0.00 WT1 H -ATOM 426 H2 TIP3W1856 12.893 11.867 5.977 1.00 0.00 WT1 H -ATOM 427 OH2 TIP3W1871 6.968 11.629 2.353 1.00 0.00 WT1 O -ATOM 428 H1 TIP3W1871 6.575 10.896 1.807 1.00 0.00 WT1 H -ATOM 429 H2 TIP3W1871 7.083 12.290 1.590 1.00 0.00 WT1 H -ATOM 430 OH2 TIP3W1873 13.533 10.550 7.160 1.00 0.00 WT1 O -ATOM 431 H1 TIP3W1873 12.608 10.309 7.490 1.00 0.00 WT1 H -ATOM 432 H2 TIP3W1873 14.008 10.940 7.925 1.00 0.00 WT1 H -ATOM 433 OH2 TIP3W1874 13.043 18.831 22.933 1.00 0.00 WT1 O -ATOM 434 H1 TIP3W1874 13.439 17.936 22.986 1.00 0.00 WT1 H -ATOM 435 H2 TIP3W1874 12.139 18.764 23.145 1.00 0.00 WT1 H -ATOM 436 OH2 TIP3W1894 11.706 15.811 16.829 1.00 0.00 WT1 O -ATOM 437 H1 TIP3W1894 10.892 16.347 16.590 1.00 0.00 WT1 H -ATOM 438 H2 TIP3W1894 12.344 16.466 17.162 1.00 0.00 WT1 H -ATOM 439 OH2 TIP3W1911 11.642 19.030 4.866 1.00 0.00 WT1 O -ATOM 440 H1 TIP3W1911 10.752 18.786 5.209 1.00 0.00 WT1 H -ATOM 441 H2 TIP3W1911 11.534 19.147 3.897 1.00 0.00 WT1 H -ATOM 442 OH2 TIP3W1912 13.550 21.522 9.565 1.00 0.00 WT1 O -ATOM 443 H1 TIP3W1912 13.279 21.744 8.655 1.00 0.00 WT1 H -ATOM 444 H2 TIP3W1912 13.859 22.419 9.914 1.00 0.00 WT1 H -ATOM 445 OH2 TIP3W1914 12.001 20.877 14.108 1.00 0.00 WT1 O -ATOM 446 H1 TIP3W1914 12.060 21.566 14.774 1.00 0.00 WT1 H -ATOM 447 H2 TIP3W1914 11.186 21.104 13.629 1.00 0.00 WT1 H -ATOM 448 OH2 TIP3W1915 12.814 17.906 7.383 1.00 0.00 WT1 O -ATOM 449 H1 TIP3W1915 13.379 17.410 6.688 1.00 0.00 WT1 H -ATOM 450 H2 TIP3W1915 11.963 17.994 6.954 1.00 0.00 WT1 H -ATOM 451 OH2 TIP3W1952 15.989 19.751 4.862 1.00 0.00 WT1 O -ATOM 452 H1 TIP3W1952 15.952 20.632 4.460 1.00 0.00 WT1 H -ATOM 453 H2 TIP3W1952 15.557 19.210 4.188 1.00 0.00 WT1 H -ATOM 454 OH2 TIP3W2123 10.963 1.737 11.790 1.00 0.00 WT1 O -ATOM 455 H1 TIP3W2123 10.319 2.240 11.334 1.00 0.00 WT1 H -ATOM 456 H2 TIP3W2123 11.709 2.167 11.210 1.00 0.00 WT1 H -ATOM 457 OH2 TIP3W2163 5.526 8.369 14.858 1.00 0.00 WT1 O -ATOM 458 H1 TIP3W2163 4.950 8.218 14.072 1.00 0.00 WT1 H -ATOM 459 H2 TIP3W2163 4.945 8.919 15.363 1.00 0.00 WT1 H -ATOM 460 OH2 TIP3W2165 14.776 4.939 12.443 1.00 0.00 WT1 O -ATOM 461 H1 TIP3W2165 14.636 5.952 12.252 1.00 0.00 WT1 H -ATOM 462 H2 TIP3W2165 13.865 4.712 12.604 1.00 0.00 WT1 H -ATOM 463 OH2 TIP3W2167 7.529 4.508 1.396 1.00 0.00 WT1 O -ATOM 464 H1 TIP3W2167 8.313 4.582 0.857 1.00 0.00 WT1 H -ATOM 465 H2 TIP3W2167 6.783 4.511 0.768 1.00 0.00 WT1 H -ATOM 466 OH2 TIP3W2172 11.435 0.836 22.059 1.00 0.00 WT1 O -ATOM 467 H1 TIP3W2172 11.858 0.103 21.657 1.00 0.00 WT1 H -ATOM 468 H2 TIP3W2172 12.219 1.281 22.508 1.00 0.00 WT1 H -ATOM 469 OH2 TIP3W2227 11.200 4.151 3.471 1.00 0.00 WT1 O -ATOM 470 H1 TIP3W2227 12.053 4.360 3.928 1.00 0.00 WT1 H -ATOM 471 H2 TIP3W2227 10.572 4.426 4.138 1.00 0.00 WT1 H -ATOM 472 OH2 TIP3W2231 4.884 4.081 13.713 1.00 0.00 WT1 O -ATOM 473 H1 TIP3W2231 4.970 4.746 14.373 1.00 0.00 WT1 H -ATOM 474 H2 TIP3W2231 3.932 3.975 13.593 1.00 0.00 WT1 H -ATOM 475 OH2 TIP3W2244 13.867 4.624 3.954 1.00 0.00 WT1 O -ATOM 476 H1 TIP3W2244 14.067 4.641 4.904 1.00 0.00 WT1 H -ATOM 477 H2 TIP3W2244 14.122 5.494 3.648 1.00 0.00 WT1 H -ATOM 478 OH2 TIP3W2270 3.174 11.159 5.954 1.00 0.00 WT1 O -ATOM 479 H1 TIP3W2270 3.904 11.073 5.352 1.00 0.00 WT1 H -ATOM 480 H2 TIP3W2270 3.204 12.104 6.129 1.00 0.00 WT1 H -ATOM 481 OH2 TIP3W2272 12.922 2.911 17.412 1.00 0.00 WT1 O -ATOM 482 H1 TIP3W2272 12.421 2.431 18.089 1.00 0.00 WT1 H -ATOM 483 H2 TIP3W2272 12.240 2.996 16.701 1.00 0.00 WT1 H -ATOM 484 OH2 TIP3W2277 13.644 7.961 20.946 1.00 0.00 WT1 O -ATOM 485 H1 TIP3W2277 13.183 7.158 20.680 1.00 0.00 WT1 H -ATOM 486 H2 TIP3W2277 13.018 8.315 21.687 1.00 0.00 WT1 H -ATOM 487 OH2 TIP3W2280 6.612 3.396 17.042 1.00 0.00 WT1 O -ATOM 488 H1 TIP3W2280 6.138 2.987 17.830 1.00 0.00 WT1 H -ATOM 489 H2 TIP3W2280 6.248 2.883 16.306 1.00 0.00 WT1 H -ATOM 490 OH2 TIP3W2288 3.628 15.453 9.684 1.00 0.00 WT1 O -ATOM 491 H1 TIP3W2288 3.604 16.368 9.365 1.00 0.00 WT1 H -ATOM 492 H2 TIP3W2288 3.266 15.478 10.592 1.00 0.00 WT1 H -ATOM 493 OH2 TIP3W2293 1.641 18.264 8.136 1.00 0.00 WT1 O -ATOM 494 H1 TIP3W2293 0.755 18.490 8.008 1.00 0.00 WT1 H -ATOM 495 H2 TIP3W2293 1.981 19.003 8.665 1.00 0.00 WT1 H -ATOM 496 OH2 TIP3W2295 8.716 0.819 21.571 1.00 0.00 WT1 O -ATOM 497 H1 TIP3W2295 8.359 0.399 22.460 1.00 0.00 WT1 H -ATOM 498 H2 TIP3W2295 9.622 1.046 21.690 1.00 0.00 WT1 H -ATOM 499 OH2 TIP3W2309 14.269 10.001 4.369 1.00 0.00 WT1 O -ATOM 500 H1 TIP3W2309 14.973 10.528 4.752 1.00 0.00 WT1 H -ATOM 501 H2 TIP3W2309 13.690 9.859 5.092 1.00 0.00 WT1 H -ATOM 502 OH2 TIP3W2311 14.691 13.817 9.050 1.00 0.00 WT1 O -ATOM 503 H1 TIP3W2311 15.162 14.372 8.385 1.00 0.00 WT1 H -ATOM 504 H2 TIP3W2311 13.821 14.250 9.113 1.00 0.00 WT1 H -ATOM 505 OH2 TIP3W2316 12.273 5.424 10.404 1.00 0.00 WT1 O -ATOM 506 H1 TIP3W2316 12.384 4.472 10.210 1.00 0.00 WT1 H -ATOM 507 H2 TIP3W2316 13.153 5.714 10.501 1.00 0.00 WT1 H -ATOM 508 OH2 TIP3W2317 3.759 13.253 15.143 1.00 0.00 WT1 O -ATOM 509 H1 TIP3W2317 3.552 13.546 16.059 1.00 0.00 WT1 H -ATOM 510 H2 TIP3W2317 2.862 13.321 14.740 1.00 0.00 WT1 H -ATOM 511 OH2 TIP3W2335 7.319 14.432 15.015 1.00 0.00 WT1 O -ATOM 512 H1 TIP3W2335 7.633 15.319 14.742 1.00 0.00 WT1 H -ATOM 513 H2 TIP3W2335 7.702 14.303 15.933 1.00 0.00 WT1 H -ATOM 514 OH2 TIP3W2357 3.117 11.819 10.070 1.00 0.00 WT1 O -ATOM 515 H1 TIP3W2357 3.490 12.496 9.523 1.00 0.00 WT1 H -ATOM 516 H2 TIP3W2357 3.937 11.583 10.539 1.00 0.00 WT1 H -ATOM 517 OH2 TIP3W2358 0.549 16.393 10.366 1.00 0.00 WT1 O -ATOM 518 H1 TIP3W2358 1.292 16.322 11.016 1.00 0.00 WT1 H -ATOM 519 H2 TIP3W2358 0.665 17.283 9.972 1.00 0.00 WT1 H -ATOM 520 OH2 TIP3W2607 10.050 5.605 5.758 1.00 0.00 WT1 O -ATOM 521 H1 TIP3W2607 10.155 6.554 5.556 1.00 0.00 WT1 H -ATOM 522 H2 TIP3W2607 10.797 5.389 6.309 1.00 0.00 WT1 H -ATOM 523 OH2 TIP3W2608 7.881 3.518 5.700 1.00 0.00 WT1 O -ATOM 524 H1 TIP3W2608 8.550 4.225 5.812 1.00 0.00 WT1 H -ATOM 525 H2 TIP3W2608 7.070 3.834 6.169 1.00 0.00 WT1 H -ATOM 526 OH2 TIP3W2634 8.559 3.515 11.535 1.00 0.00 WT1 O -ATOM 527 H1 TIP3W2634 8.435 4.298 12.155 1.00 0.00 WT1 H -ATOM 528 H2 TIP3W2634 7.955 2.899 11.952 1.00 0.00 WT1 H -ATOM 529 OH2 TIP3W2669 13.039 10.511 11.777 1.00 0.00 WT1 O -ATOM 530 H1 TIP3W2669 13.825 10.589 11.282 1.00 0.00 WT1 H -ATOM 531 H2 TIP3W2669 12.883 11.473 11.916 1.00 0.00 WT1 H -ATOM 532 OH2 TIP3W2691 15.316 3.976 15.033 1.00 0.00 WT1 O -ATOM 533 H1 TIP3W2691 15.353 4.265 14.065 1.00 0.00 WT1 H -ATOM 534 H2 TIP3W2691 14.585 4.533 15.460 1.00 0.00 WT1 H -ATOM 535 OH2 TIP3W2694 8.400 5.552 13.557 1.00 0.00 WT1 O -ATOM 536 H1 TIP3W2694 9.070 5.240 14.185 1.00 0.00 WT1 H -ATOM 537 H2 TIP3W2694 7.739 5.945 14.163 1.00 0.00 WT1 H -ATOM 538 OH2 TIP3W2714 4.281 21.161 19.066 1.00 0.00 WT1 O -ATOM 539 H1 TIP3W2714 5.157 21.058 19.381 1.00 0.00 WT1 H -ATOM 540 H2 TIP3W2714 4.169 22.110 18.904 1.00 0.00 WT1 H -ATOM 541 OH2 TIP3W2732 13.870 7.474 12.187 1.00 0.00 WT1 O -ATOM 542 H1 TIP3W2732 13.209 8.073 12.633 1.00 0.00 WT1 H -ATOM 543 H2 TIP3W2732 14.457 8.029 11.659 1.00 0.00 WT1 H -ATOM 544 OH2 TIP3W2735 13.600 17.247 9.998 1.00 0.00 WT1 O -ATOM 545 H1 TIP3W2735 13.256 16.385 10.107 1.00 0.00 WT1 H -ATOM 546 H2 TIP3W2735 13.616 17.337 9.047 1.00 0.00 WT1 H -ATOM 547 OH2 TIP3W2758 10.099 18.083 21.099 1.00 0.00 WT1 O -ATOM 548 H1 TIP3W2758 10.453 17.258 20.699 1.00 0.00 WT1 H -ATOM 549 H2 TIP3W2758 9.398 17.746 21.690 1.00 0.00 WT1 H -ATOM 550 OH2 TIP3W2778 15.465 7.955 17.814 1.00 0.00 WT1 O -ATOM 551 H1 TIP3W2778 15.150 7.979 16.932 1.00 0.00 WT1 H -ATOM 552 H2 TIP3W2778 14.706 7.563 18.306 1.00 0.00 WT1 H -ATOM 553 OH2 TIP3W3010 9.016 4.086 8.814 1.00 0.00 WT1 O -ATOM 554 H1 TIP3W3010 9.377 5.001 8.813 1.00 0.00 WT1 H -ATOM 555 H2 TIP3W3010 8.726 3.741 9.661 1.00 0.00 WT1 H -ATOM 556 OH2 TIP3W3072 6.439 5.144 7.455 1.00 0.00 WT1 O -ATOM 557 H1 TIP3W3072 7.310 4.836 7.837 1.00 0.00 WT1 H -ATOM 558 H2 TIP3W3072 6.121 5.819 8.116 1.00 0.00 WT1 H -ATOM 559 OH2 TIP3W3096 13.331 4.563 23.416 1.00 0.00 WT1 O -ATOM 560 H1 TIP3W3096 14.315 4.772 23.360 1.00 0.00 WT1 H -ATOM 561 H2 TIP3W3096 13.215 3.678 23.134 1.00 0.00 WT1 H -ATOM 562 OH2 TIP3W3134 11.401 21.480 17.136 1.00 0.00 WT1 O -ATOM 563 H1 TIP3W3134 11.522 22.112 17.856 1.00 0.00 WT1 H -ATOM 564 H2 TIP3W3134 11.255 20.672 17.636 1.00 0.00 WT1 H -ATOM 565 OH2 TIP3W3173 12.076 4.645 13.566 1.00 0.00 WT1 O -ATOM 566 H1 TIP3W3173 12.000 5.522 13.148 1.00 0.00 WT1 H -ATOM 567 H2 TIP3W3173 11.827 4.835 14.443 1.00 0.00 WT1 H -ATOM 568 OH2 TIP3W3177 9.131 1.075 15.841 1.00 0.00 WT1 O -ATOM 569 H1 TIP3W3177 9.948 1.463 15.412 1.00 0.00 WT1 H -ATOM 570 H2 TIP3W3177 9.113 0.161 15.464 1.00 0.00 WT1 H -ATOM 571 OH2 TIP3W3196 7.694 8.338 16.687 1.00 0.00 WT1 O -ATOM 572 H1 TIP3W3196 7.323 8.081 17.508 1.00 0.00 WT1 H -ATOM 573 H2 TIP3W3196 6.991 8.476 16.072 1.00 0.00 WT1 H -ATOM 574 OH2 TIP3W3218 11.912 13.212 19.726 1.00 0.00 WT1 O -ATOM 575 H1 TIP3W3218 12.854 13.225 19.881 1.00 0.00 WT1 H -ATOM 576 H2 TIP3W3218 11.504 12.764 20.555 1.00 0.00 WT1 H -ATOM 577 OH2 TIP3W3223 5.115 19.820 22.632 1.00 0.00 WT1 O -ATOM 578 H1 TIP3W3223 4.270 19.752 22.092 1.00 0.00 WT1 H -ATOM 579 H2 TIP3W3223 5.800 19.585 21.996 1.00 0.00 WT1 H -ATOM 580 OH2 TIP3W3303 14.170 23.047 20.478 1.00 0.00 WT1 O -ATOM 581 H1 TIP3W3303 15.015 22.883 20.902 1.00 0.00 WT1 H -ATOM 582 H2 TIP3W3303 13.757 22.177 20.579 1.00 0.00 WT1 H -ATOM 583 OH2 TIP3W3304 13.163 20.489 20.636 1.00 0.00 WT1 O -ATOM 584 H1 TIP3W3304 12.450 20.171 20.104 1.00 0.00 WT1 H -ATOM 585 H2 TIP3W3304 13.220 19.875 21.393 1.00 0.00 WT1 H -ATOM 586 OH2 TIP3W3447 11.316 2.273 7.956 1.00 0.00 WT1 O -ATOM 587 H1 TIP3W3447 11.391 1.358 8.151 1.00 0.00 WT1 H -ATOM 588 H2 TIP3W3447 10.423 2.479 8.181 1.00 0.00 WT1 H -ATOM 589 OH2 TIP3W3545 10.407 6.649 8.888 1.00 0.00 WT1 O -ATOM 590 H1 TIP3W3545 9.810 7.215 9.386 1.00 0.00 WT1 H -ATOM 591 H2 TIP3W3545 11.077 6.417 9.547 1.00 0.00 WT1 H -ATOM 592 OH2 TIP3W3596 7.574 19.420 4.717 1.00 0.00 WT1 O -ATOM 593 H1 TIP3W3596 7.704 19.335 3.679 1.00 0.00 WT1 H -ATOM 594 H2 TIP3W3596 7.970 20.255 4.957 1.00 0.00 WT1 H -ATOM 595 OH2 TIP3W3650 12.254 19.676 2.229 1.00 0.00 WT1 O -ATOM 596 H1 TIP3W3650 12.678 20.538 2.358 1.00 0.00 WT1 H -ATOM 597 H2 TIP3W3650 12.115 19.535 1.250 1.00 0.00 WT1 H -ATOM 598 OH2 TIP3W3660 14.036 7.730 6.644 1.00 0.00 WT1 O -ATOM 599 H1 TIP3W3660 14.358 7.138 7.346 1.00 0.00 WT1 H -ATOM 600 H2 TIP3W3660 13.886 8.589 7.123 1.00 0.00 WT1 H -ATOM 601 OH2 TIP3W3977 8.900 7.310 11.290 1.00 0.00 WT1 O -ATOM 602 H1 TIP3W3977 8.739 6.706 12.078 1.00 0.00 WT1 H -ATOM 603 H2 TIP3W3977 9.555 8.003 11.531 1.00 0.00 WT1 H -ATOM 604 OH2 TIP3W4012 9.495 14.416 1.979 1.00 0.00 WT1 O -ATOM 605 H1 TIP3W4012 10.354 14.203 1.548 1.00 0.00 WT1 H -ATOM 606 H2 TIP3W4012 9.165 13.566 2.099 1.00 0.00 WT1 H -ATOM 607 OH2 TIP3W4036 13.605 5.353 19.280 1.00 0.00 WT1 O -ATOM 608 H1 TIP3W4036 13.658 4.527 18.812 1.00 0.00 WT1 H -ATOM 609 H2 TIP3W4036 12.688 5.367 19.516 1.00 0.00 WT1 H -ATOM 610 OH2 TIP3W4074 7.334 17.973 7.090 1.00 0.00 WT1 O -ATOM 611 H1 TIP3W4074 7.571 18.390 6.200 1.00 0.00 WT1 H -ATOM 612 H2 TIP3W4074 6.533 17.444 6.885 1.00 0.00 WT1 H -ATOM 613 OH2 TIP3W4077 13.912 11.040 17.383 1.00 0.00 WT1 O -ATOM 614 H1 TIP3W4077 13.913 10.932 16.423 1.00 0.00 WT1 H -ATOM 615 H2 TIP3W4077 13.612 11.935 17.518 1.00 0.00 WT1 H -ATOM 616 OH2 TIP3W4501 14.682 11.334 14.388 1.00 0.00 WT1 O -ATOM 617 H1 TIP3W4501 15.236 11.941 13.876 1.00 0.00 WT1 H -ATOM 618 H2 TIP3W4501 14.266 10.683 13.763 1.00 0.00 WT1 H -ATOM 619 OH2 TIP3W4515 12.414 9.004 13.909 1.00 0.00 WT1 O -ATOM 620 H1 TIP3W4515 11.523 8.931 14.184 1.00 0.00 WT1 H -ATOM 621 H2 TIP3W4515 12.375 9.766 13.286 1.00 0.00 WT1 H -ATOM 622 OH2 TIP3W4809 15.898 3.293 1.648 1.00 0.00 WT1 O -ATOM 623 H1 TIP3W4809 15.837 3.977 2.359 1.00 0.00 WT1 H -ATOM 624 H2 TIP3W4809 15.065 2.796 1.789 1.00 0.00 WT1 H -ATOM 625 OH2 TIP3W6240 3.080 0.949 11.788 1.00 0.00 WT1 O -ATOM 626 H1 TIP3W6240 3.690 0.500 11.172 1.00 0.00 WT1 H -ATOM 627 H2 TIP3W6240 2.196 0.556 11.641 1.00 0.00 WT1 H -ATOM 628 OH2 TIP3W6671 0.897 12.813 20.940 1.00 0.00 WT1 O -ATOM 629 H1 TIP3W6671 1.234 13.577 21.489 1.00 0.00 WT1 H -ATOM 630 H2 TIP3W6671 1.110 12.083 21.442 1.00 0.00 WT1 H -ATOM 631 OH2 TIP3W7222 6.255 9.802 0.364 1.00 0.00 WT1 O -ATOM 632 H1 TIP3W7222 6.954 9.121 0.671 1.00 0.00 WT1 H -ATOM 633 H2 TIP3W7222 5.459 9.264 0.196 1.00 0.00 WT1 H -ATOM 634 OH2 TIP3W7479 6.140 3.669 3.704 1.00 0.00 WT1 O -ATOM 635 H1 TIP3W7479 6.732 3.837 2.949 1.00 0.00 WT1 H -ATOM 636 H2 TIP3W7479 6.807 3.408 4.378 1.00 0.00 WT1 H -ATOM 637 OH2 TIP3W7510 5.150 11.685 11.994 1.00 0.00 WT1 O -ATOM 638 H1 TIP3W7510 5.312 12.641 12.020 1.00 0.00 WT1 H -ATOM 639 H2 TIP3W7510 5.614 11.405 12.778 1.00 0.00 WT1 H -ATOM 640 OH2 TIP3W7563 5.196 19.304 15.315 1.00 0.00 WT1 O -ATOM 641 H1 TIP3W7563 5.227 20.213 14.942 1.00 0.00 WT1 H -ATOM 642 H2 TIP3W7563 5.252 18.720 14.569 1.00 0.00 WT1 H -ATOM 643 OH2 TIP3W7630 2.179 13.464 7.177 1.00 0.00 WT1 O -ATOM 644 H1 TIP3W7630 2.719 14.061 7.737 1.00 0.00 WT1 H -ATOM 645 H2 TIP3W7630 1.640 13.021 7.843 1.00 0.00 WT1 H -ATOM 646 OH2 TIP3W7631 1.926 21.439 17.027 1.00 0.00 WT1 O -ATOM 647 H1 TIP3W7631 2.672 21.817 16.545 1.00 0.00 WT1 H -ATOM 648 H2 TIP3W7631 2.398 20.912 17.662 1.00 0.00 WT1 H -ATOM 649 OH2 TIP3W7707 0.688 2.781 7.114 1.00 0.00 WT1 O -ATOM 650 H1 TIP3W7707 1.488 3.190 6.703 1.00 0.00 WT1 H -ATOM 651 H2 TIP3W7707 0.053 3.429 6.930 1.00 0.00 WT1 H -ATOM 652 OH2 TIP3W7985 0.449 7.366 9.140 1.00 0.00 WT1 O -ATOM 653 H1 TIP3W7985 0.202 6.479 9.095 1.00 0.00 WT1 H -ATOM 654 H2 TIP3W7985 0.796 7.563 8.256 1.00 0.00 WT1 H -ATOM 655 OH2 TIP3W8023 0.913 12.320 0.937 1.00 0.00 WT1 O -ATOM 656 H1 TIP3W8023 0.623 11.700 0.268 1.00 0.00 WT1 H -ATOM 657 H2 TIP3W8023 1.290 11.784 1.628 1.00 0.00 WT1 H -ATOM 658 OH2 TIP3W8029 7.889 16.997 14.360 1.00 0.00 WT1 O -ATOM 659 H1 TIP3W8029 7.935 17.181 13.358 1.00 0.00 WT1 H -ATOM 660 H2 TIP3W8029 8.602 17.562 14.734 1.00 0.00 WT1 H -ATOM 661 OH2 TIP3W8046 3.230 22.882 11.736 1.00 0.00 WT1 O -ATOM 662 H1 TIP3W8046 3.601 21.950 11.670 1.00 0.00 WT1 H -ATOM 663 H2 TIP3W8046 2.861 22.992 10.853 1.00 0.00 WT1 H -ATOM 664 OH2 TIP3W8064 4.620 22.335 7.130 1.00 0.00 WT1 O -ATOM 665 H1 TIP3W8064 3.754 22.591 7.590 1.00 0.00 WT1 H -ATOM 666 H2 TIP3W8064 5.178 22.349 7.907 1.00 0.00 WT1 H -ATOM 667 OH2 TIP3W8068 1.124 22.962 13.514 1.00 0.00 WT1 O -ATOM 668 H1 TIP3W8068 1.837 22.901 12.860 1.00 0.00 WT1 H -ATOM 669 H2 TIP3W8068 0.685 23.799 13.310 1.00 0.00 WT1 H -ATOM 670 OH2 TIP3W8364 8.561 10.924 16.881 1.00 0.00 WT1 O -ATOM 671 H1 TIP3W8364 7.916 11.188 16.202 1.00 0.00 WT1 H -ATOM 672 H2 TIP3W8364 8.309 10.008 17.123 1.00 0.00 WT1 H -ATOM 673 OH2 TIP3W8403 4.751 19.009 2.814 1.00 0.00 WT1 O -ATOM 674 H1 TIP3W8403 4.754 18.978 3.760 1.00 0.00 WT1 H -ATOM 675 H2 TIP3W8403 5.300 18.306 2.612 1.00 0.00 WT1 H -ATOM 676 OH2 TIP3W8411 3.406 0.117 14.493 1.00 0.00 WT1 O -ATOM 677 H1 TIP3W8411 3.348 0.244 13.546 1.00 0.00 WT1 H -ATOM 678 H2 TIP3W8411 4.378 0.190 14.724 1.00 0.00 WT1 H -ATOM 679 OH2 TIP3W8425 2.278 3.922 1.200 1.00 0.00 WT1 O -ATOM 680 H1 TIP3W8425 2.701 3.392 0.560 1.00 0.00 WT1 H -ATOM 681 H2 TIP3W8425 1.556 3.406 1.415 1.00 0.00 WT1 H -ATOM 682 OH2 TIP3W8441 6.246 21.216 13.564 1.00 0.00 WT1 O -ATOM 683 H1 TIP3W8441 7.127 21.533 13.794 1.00 0.00 WT1 H -ATOM 684 H2 TIP3W8441 5.802 22.075 13.455 1.00 0.00 WT1 H -ATOM 685 OH2 TIP3W8466 5.348 15.459 5.988 1.00 0.00 WT1 O -ATOM 686 H1 TIP3W8466 4.942 16.211 6.465 1.00 0.00 WT1 H -ATOM 687 H2 TIP3W8466 4.964 14.679 6.422 1.00 0.00 WT1 H -ATOM 688 OH2 TIP3W8468 1.312 13.577 13.829 1.00 0.00 WT1 O -ATOM 689 H1 TIP3W8468 1.594 13.350 12.963 1.00 0.00 WT1 H -ATOM 690 H2 TIP3W8468 0.905 14.443 13.634 1.00 0.00 WT1 H -ATOM 691 OH2 TIP3W8491 10.395 21.375 22.397 1.00 0.00 WT1 O -ATOM 692 H1 TIP3W8491 10.900 20.680 22.794 1.00 0.00 WT1 H -ATOM 693 H2 TIP3W8491 10.682 22.154 22.828 1.00 0.00 WT1 H -ATOM 694 OH2 TIP3W8528 6.013 16.085 3.326 1.00 0.00 WT1 O -ATOM 695 H1 TIP3W8528 6.016 16.035 4.292 1.00 0.00 WT1 H -ATOM 696 H2 TIP3W8528 5.249 15.516 3.046 1.00 0.00 WT1 H -ATOM 697 OH2 TIP3W8534 2.184 22.110 9.500 1.00 0.00 WT1 O -ATOM 698 H1 TIP3W8534 1.913 21.297 9.998 1.00 0.00 WT1 H -ATOM 699 H2 TIP3W8534 1.389 22.233 8.964 1.00 0.00 WT1 H -ATOM 700 OH2 TIP3W8536 3.207 13.979 17.772 1.00 0.00 WT1 O -ATOM 701 H1 TIP3W8536 3.947 14.082 18.373 1.00 0.00 WT1 H -ATOM 702 H2 TIP3W8536 2.585 14.685 17.921 1.00 0.00 WT1 H -ATOM 703 OH2 TIP3W8548 13.639 16.098 5.269 1.00 0.00 WT1 O -ATOM 704 H1 TIP3W8548 14.099 15.394 4.872 1.00 0.00 WT1 H -ATOM 705 H2 TIP3W8548 12.755 15.724 5.343 1.00 0.00 WT1 H -ATOM 706 OH2 TIP3W8556 1.981 16.635 18.663 1.00 0.00 WT1 O -ATOM 707 H1 TIP3W8556 1.921 17.181 19.529 1.00 0.00 WT1 H -ATOM 708 H2 TIP3W8556 2.656 17.117 18.156 1.00 0.00 WT1 H -ATOM 709 OH2 TIP3W8760 13.457 20.491 6.545 1.00 0.00 WT1 O -ATOM 710 H1 TIP3W8760 13.544 19.713 6.959 1.00 0.00 WT1 H -ATOM 711 H2 TIP3W8760 13.199 20.170 5.601 1.00 0.00 WT1 H -ATOM 712 OH2 TIP3W8780 3.438 8.099 0.316 1.00 0.00 WT1 O -ATOM 713 H1 TIP3W8780 2.547 7.847 0.577 1.00 0.00 WT1 H -ATOM 714 H2 TIP3W8780 3.889 7.775 1.093 1.00 0.00 WT1 H -ATOM 715 OH2 TIP3W8801 9.016 15.690 9.485 1.00 0.00 WT1 O -ATOM 716 H1 TIP3W8801 9.158 14.769 9.701 1.00 0.00 WT1 H -ATOM 717 H2 TIP3W8801 8.537 15.554 8.652 1.00 0.00 WT1 H -ATOM 718 OH2 TIP3W8822 1.562 6.536 12.239 1.00 0.00 WT1 O -ATOM 719 H1 TIP3W8822 0.960 7.250 12.049 1.00 0.00 WT1 H -ATOM 720 H2 TIP3W8822 1.197 5.827 11.553 1.00 0.00 WT1 H -ATOM 721 OH2 TIP3W8829 1.314 9.385 7.173 1.00 0.00 WT1 O -ATOM 722 H1 TIP3W8829 1.333 8.706 6.444 1.00 0.00 WT1 H -ATOM 723 H2 TIP3W8829 2.056 9.953 6.980 1.00 0.00 WT1 H -ATOM 724 OH2 TIP3W8843 7.572 0.420 3.478 1.00 0.00 WT1 O -ATOM 725 H1 TIP3W8843 7.636 0.339 2.503 1.00 0.00 WT1 H -ATOM 726 H2 TIP3W8843 6.628 0.234 3.530 1.00 0.00 WT1 H -ATOM 727 OH2 TIP3W8845 1.133 7.080 5.078 1.00 0.00 WT1 O -ATOM 728 H1 TIP3W8845 1.201 7.102 4.137 1.00 0.00 WT1 H -ATOM 729 H2 TIP3W8845 0.358 6.549 5.302 1.00 0.00 WT1 H -ATOM 730 OH2 TIP3W8865 11.515 22.342 4.827 1.00 0.00 WT1 O -ATOM 731 H1 TIP3W8865 10.875 21.911 4.185 1.00 0.00 WT1 H -ATOM 732 H2 TIP3W8865 11.205 21.919 5.694 1.00 0.00 WT1 H -ATOM 733 OH2 TIP3W8869 5.279 5.755 11.457 1.00 0.00 WT1 O -ATOM 734 H1 TIP3W8869 4.504 5.333 10.967 1.00 0.00 WT1 H -ATOM 735 H2 TIP3W8869 5.564 4.986 12.019 1.00 0.00 WT1 H -ATOM 736 OH2 TIP3W8887 8.890 21.041 16.070 1.00 0.00 WT1 O -ATOM 737 H1 TIP3W8887 8.698 21.572 15.300 1.00 0.00 WT1 H -ATOM 738 H2 TIP3W8887 9.800 21.340 16.244 1.00 0.00 WT1 H -ATOM 739 OH2 TIP3W8895 6.000 11.283 22.324 1.00 0.00 WT1 O -ATOM 740 H1 TIP3W8895 5.866 12.057 22.939 1.00 0.00 WT1 H -ATOM 741 H2 TIP3W8895 5.863 11.634 21.452 1.00 0.00 WT1 H -ATOM 742 OH2 TIP3W8905 7.834 14.408 7.527 1.00 0.00 WT1 O -ATOM 743 H1 TIP3W8905 7.105 14.717 6.993 1.00 0.00 WT1 H -ATOM 744 H2 TIP3W8905 8.194 13.714 6.926 1.00 0.00 WT1 H -ATOM 745 OH2 TIP3W8931 5.667 11.812 19.542 1.00 0.00 WT1 O -ATOM 746 H1 TIP3W8931 5.647 12.743 19.497 1.00 0.00 WT1 H -ATOM 747 H2 TIP3W8931 5.889 11.629 18.618 1.00 0.00 WT1 H -ATOM 748 OH2 TIP3W8932 12.997 18.576 15.207 1.00 0.00 WT1 O -ATOM 749 H1 TIP3W8932 12.617 19.193 14.493 1.00 0.00 WT1 H -ATOM 750 H2 TIP3W8932 13.582 19.163 15.737 1.00 0.00 WT1 H -ATOM 751 OH2 TIP3W8935 0.675 11.574 10.952 1.00 0.00 WT1 O -ATOM 752 H1 TIP3W8935 1.597 11.546 10.574 1.00 0.00 WT1 H -ATOM 753 H2 TIP3W8935 0.265 12.150 10.339 1.00 0.00 WT1 H -ATOM 754 OH2 TIP3W8949 8.782 17.187 2.362 1.00 0.00 WT1 O -ATOM 755 H1 TIP3W8949 8.004 16.786 2.797 1.00 0.00 WT1 H -ATOM 756 H2 TIP3W8949 9.140 16.422 1.970 1.00 0.00 WT1 H -ATOM 757 OH2 TIP3W8956 2.113 6.516 21.893 1.00 0.00 WT1 O -ATOM 758 H1 TIP3W8956 2.170 5.576 22.160 1.00 0.00 WT1 H -ATOM 759 H2 TIP3W8956 2.446 6.949 22.707 1.00 0.00 WT1 H -ATOM 760 OH2 TIP3W8977 2.583 16.123 12.046 1.00 0.00 WT1 O -ATOM 761 H1 TIP3W8977 3.491 16.508 12.059 1.00 0.00 WT1 H -ATOM 762 H2 TIP3W8977 2.312 16.312 12.887 1.00 0.00 WT1 H -ATOM 763 OH2 TIP3W8988 2.246 20.883 4.995 1.00 0.00 WT1 O -ATOM 764 H1 TIP3W8988 1.611 20.097 4.885 1.00 0.00 WT1 H -ATOM 765 H2 TIP3W8988 3.079 20.473 5.195 1.00 0.00 WT1 H -ATOM 766 OH2 TIP3W9082 8.156 17.564 11.520 1.00 0.00 WT1 O -ATOM 767 H1 TIP3W9082 8.355 18.345 10.921 1.00 0.00 WT1 H -ATOM 768 H2 TIP3W9082 8.334 16.820 10.874 1.00 0.00 WT1 H -ATOM 769 OH2 TIP3W9096 2.915 14.197 3.393 1.00 0.00 WT1 O -ATOM 770 H1 TIP3W9096 2.155 14.414 3.916 1.00 0.00 WT1 H -ATOM 771 H2 TIP3W9096 2.719 13.333 3.011 1.00 0.00 WT1 H -ATOM 772 OH2 TIP3W9226 8.578 0.832 6.351 1.00 0.00 WT1 O -ATOM 773 H1 TIP3W9226 7.928 0.530 5.693 1.00 0.00 WT1 H -ATOM 774 H2 TIP3W9226 8.563 1.801 6.335 1.00 0.00 WT1 H -ATOM 775 OH2 TIP3W9241 7.287 10.172 13.815 1.00 0.00 WT1 O -ATOM 776 H1 TIP3W9241 6.631 9.473 14.077 1.00 0.00 WT1 H -ATOM 777 H2 TIP3W9241 8.119 9.669 13.852 1.00 0.00 WT1 H -ATOM 778 OH2 TIP3W9250 3.347 10.487 19.814 1.00 0.00 WT1 O -ATOM 779 H1 TIP3W9250 2.792 10.955 19.188 1.00 0.00 WT1 H -ATOM 780 H2 TIP3W9250 4.264 10.639 19.456 1.00 0.00 WT1 H -END diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt deleted file mode 100644 index 019911c19b..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt deleted file mode 100644 index 274d8aeb11..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt +++ /dev/null @@ -1,16 +0,0 @@ -import "spce.lt" - -wat = new SPCE [260] - - - - - - - -# Open up the PDB file to count the number of water molecules inside. (Or just -# divide the number of atoms by 3). Put that in between the brackets ("[260]") -# -# The command above does not set the positions of the atoms. -# So they will have to be loaded later from a PDB or an XYZ file. -# (For example, using "moltemplate.sh -pdb solvate.pdb system.lt") diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt deleted file mode 100644 index 4d8af42b5d..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-3 1.0e-5 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt deleted file mode 100644 index 22fb1f271e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt +++ /dev/null @@ -1,58 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- -# Note: If you are reading the restart file instead of the data file, -# then you should not need to minimize the system beforehand.. -# fShakeSPCE was defined in system.in.settings. -# (It is incompatible with "minimize".) -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh deleted file mode 100755 index cf51fa8705..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_run.sh +++ /dev/null @@ -1,33 +0,0 @@ -# --- Running LAMMPS --- -# -- Prerequisites: -- -# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS -# input scripts which link to the input scripts and data files -# you hopefully have created earlier with moltemplate.sh: -# system.in.init, system.in.settings, system.data -# If not, carry out the instructions in "README_setup.sh". -# -# -- Instructions: -- -# If "lmp_linux" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_linux -i run.in.npt # minimization and simulation at constant pressure - -# or - -lmp_linux -i run.in.nvt # minimization and simulation at constant volume - -#(Note: The constant volume simulation lacks pressure equilibration. These are -# completely separate simulations. The results of the constant pressure -# simulation are ignored when beginning the simulation at constant volume. -# This can be fixed. Read "run.in.nvt" for equilibration instructions.) - - - - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_linux -i run.in.npt -# or -#mpirun -np 4 lmp_linux -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh deleted file mode 100755 index 3a08212692..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/images/Cl.jpg deleted file mode 100644 index 5261bedc2ce1b6d41ea202b21a1dbd921e2ee6a6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 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file mode 100644 index 0e080db74c..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/ions.lt +++ /dev/null @@ -1,60 +0,0 @@ -# We define two molecule classes to represent Na+ and Cl- ions, respectively. -# This may seem like overkill since they both only consist of one atom each. - - -# Note: Monovalent ion parameters for Ewald and SPC/E water -# are from: Joung & Cheatham JPCB (2008) -# These Lennard Jones parameters match the parameters for ions -# in SPC/E water in the "frcmod.ionsjc_spce" file distributed -# with Amber (the 2010 version). - - -NaIon { - write_once("In Settings") { - pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.212 - } - - write_once("Data Masses") { - @atom:Na 22.9898 - } - - # assumes "full" atom style - write("Data Atoms") { - $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000 - } -} # NaIon - - -ClIon { - write_once("In Settings") { - pair_coeff @atom:Cl @atom:Cl lj/charmm/coul/long 0.0127850 2.711 - } - - write_once("Data Masses") { - @atom:Cl 35.453 - } - - # assumes "full" atom style - write("Data Atoms") { - $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000 - } -} # ClIon - - -write_once("In Init") { - # -- Default styles for ions -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - kspace_style pppm 0.0001 - pair_modify mix arithmetic -} - -# Optional: Define a group named "ions" consisting of either Na or Cl ions. -write_once("In Settings") { - group ionNa type @atom:NaIon/Na @atom:NaIon/Na - group ionCl type @atom:ClIon/Cl @atom:ClIon/Cl - group ions type @atom:NaIon/Na @atom:ClIon/Cl -} - diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt deleted file mode 100644 index 019911c19b..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - - write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 - } - - write_once("Data Masses") { - @atom:O 15.9994 - @atom:H 1.008 - } - - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } - - write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt deleted file mode 100644 index f43f4263e8..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/moltemplate_files/system.lt +++ /dev/null @@ -1,52 +0,0 @@ -import "spce.lt" # <- This defines the SPCE water molecule. This file is - # located in the "common" directory. You can either copy it - # here, or (preferably), you can define a MOLTEMPLATE_PATH - # environment variable and point it to "common". - # (as explained in the installation section of the manual). - -import "ions.lt" # <- This defines the ions "NaIon" and "ClIon". - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 34.50 xlo xhi - 0.0 34.50 ylo yhi - 0.0 34.50 zlo zhi -} - - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -wat = new SPCE [10].move(0.00, 0.00, 3.45) - [10].move(0.00, 3.45, 0.00) - [10].move(3.45, 0.00, 0.00) - -# We now create a 2x2x2 lattice of Na+ and Cl- ions: - -na = new NaIon [2].move(0,0,17.25) - [2].move(0,17.25,0) - [2].move(17.25,0,0) - - -cl = new ClIon [2].move(0,0,17.25) - [2].move(0,17.25,0) - [2].move(17.25,0,0) - -na[*][*][*].move(5.175,5.175,5.6) -cl[*][*][*].move(12.075,12.075,12.5) - -# (The (5.175,5.175,5.175) and (12.075,12.075,12.075) translational shifts -# prevent the Na and Cl ions from overlapping -# with the water molecules or each other.) - - -# Comment: Fortunately the ions and the water in this example share the -# same force-field styles (so their was no need to use "hybrid" styles). -# If this were not the case, you might need to add something like this. -# -# write_once("In Init") { -# # -- Styles for the combined system (overrides earlier settings) -- -# pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE -# bond_style hybrid harmonic NEWBONDSTYLE -# angle_style hybrid harmonic NEWANGLESTYLE -# } diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt deleted file mode 100644 index 4d8af42b5d..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.npt +++ /dev/null @@ -1,48 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -# Note: The minimization step is not necessary in this example. However -# in general, it's always a good idea to minimize the system beforehand. -# fShakeSPCE was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeSPCE -minimize 1.0e-3 1.0e-5 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -thermo 100 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt deleted file mode 100644 index 22fb1f271e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/waterSPCE+Na+Cl/run.in.nvt +++ /dev/null @@ -1,58 +0,0 @@ -# PREREQUISITES: -# -# 1) You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (Follow the instructions in README_setup.sh, or run it using ./README_sh.) -# 2) You must equilibrate the system beforehand using "run.in.npt". -# This will create the file "system_after_npt.data" which this file reads. -# (Note: I have not verified that this equilibration protocol works well.) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -# Read the coordinates generated by an earlier NPT simulation - -read_data system_after_npt.data - - -# (The "write_restart" and "read_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- -# Note: If you are reading the restart file instead of the data file, -# then you should not need to minimize the system beforehand.. -# fShakeSPCE was defined in system.in.settings. -# (It is incompatible with "minimize".) -unfix fShakeSPCE -minimize 1.0e-5 1.0e-7 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeSPCE again: -include system.in.settings - -# -- simulation protocol -- - - - -timestep 1.0 -dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 -thermo 500 - -run 10000 - -# Now that the system's temperature has become more equilibrated, -# we can increase the timestep: - -timestep 2.0 -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README.TXT b/tools/moltemplate/examples/silly/pyramids_vs_gravity/README.TXT deleted file mode 100644 index 76caac02cc..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README.TXT +++ /dev/null @@ -1,22 +0,0 @@ - Description: - -This is a simulation of pyramid-shaped objects resting on an immobile surface -(resembling graphene). Each pyramid is built from spherical particles stacked -like cannon-balls, or stacked fruit. Ordinarily, the stack does not move -because the particles at the ground layer are immobilized. However, -given an initial (small) perturbation the pyramids collapse in an avalanche. - -(In this example, the perturbation is due to shock because we (intentionally) - did not minimize the system before starting the simulation. This shock - causes an avalanche to occur approximately 5000 timesteps later.) - -The particles roll down the pyramid and bounce off the "ground". The bouncing -is due to a repulsive external force which is added artificially. -(See the "run.in" file.) The simulation looks weird without something -to bounce off of. So I added a graphene surface at the bottom as scenery. -(It does not exert any force on the atoms.) - -(Random comment: This could be a fun example to illustrate the Boltzmann - distribution. Because there is no damping, in a small region, the particle - heights should eventually approach the Boltzmann distribution for some - suitable temperature.) diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_VMD_graphene.txt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_VMD_graphene.txt deleted file mode 100644 index 096674f7ff..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_VMD_graphene.txt +++ /dev/null @@ -1,28 +0,0 @@ - ------- A note on building the graphene sheet in VMD: ------ - -Probably you can ignore these instructions. -These instructions are not necessary for this example to run. - -This example contains several pyramid shaped objects resting on a surface -made of graphene. The instructions in this file explain how to build the -graphene (representing the "ground") using VMD instead of with moltemplate. - Why do this? -VMD can create graphene sheets with bonds connecting neighboring carbon atoms, -(which looks more pretty). However, as of 2013-4-29, moltemplate currently -can not generate these bonds. It does not matter physically in this case, -because the graphene sheet used here does not move. It is only used as -scenery, to graphically represent the ground surface. - -Select "Extensions"->"Modeling"->"Carbon Nanotube Builder" - Build a graphene sheet of size 39.8 x 39.8 (units: nm) - 400.3358398 399.876008 - (try to use a size compatible with the periodic boundaries) -Select "Extensions"->"Tk Console", and type - display backgroundgradient on - -Note: If you want to do this, before you run moltemplate, you may want to delete - the sections of the "system.lt" file (located in "moltemplate_files") - which define the graphene wall. Instead create the graphene data file - in VMD. You will have to manually merge the data file for graphene - with the data file for the pyramids created by moltemplate, - (taking care to avoid overlapping atom-id numbers). diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_setup.sh b/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_setup.sh +++ /dev/null @@ -1,23 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_visualize.txt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_visualize.txt deleted file mode 100644 index 10198fc92f..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/README_visualize.txt +++ /dev/null @@ -1,76 +0,0 @@ - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - To shift the box by a fraction in the x direction (for example) - do this: - - pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } - pbc box -shiftcenterrel {-0.50 -0.52 0.0 } - - # Alternately if you have a solute whose atoms are all of type 1, - # then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) Optional: If you like, change the atom types in the PSF file so - 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Moltemplate can not currently create bonded periodic -# structures as of 2013-4-04. Those were generated by topotools.) -# -# To run moltemplate, use: - -moltemplate.sh system.lt - -# This will generate:system.data, system.in, system.in.init, system.in.settings -# -# The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds" -# which contain the corresponding structures of the system.data file. -# (This might make it slightly easier to combine them with atom data and -# bond data generated by other programs, such as topotools, for example.) diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene.lt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene.lt deleted file mode 100644 index 3b3e21333f..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene.lt +++ /dev/null @@ -1,61 +0,0 @@ -# This file contains a unit cell for building graphene and nanotubes -# -# -# The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell -# for hexagonal tesselations in 2-dimensions. (See "graphene_unit_cell.jpg") -# Surfaces constructed with this unit cell can be flat or curved into tubes. -# The distance between nearest-neighbor carbon atoms (ie the length of a -# carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms. -# -# d = length of each hexagon's side = 1.42 Angstroms -# L = length of each hexagon = 2*d = 2.84 Angstroms -# W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms -# 2w = width of hexagon rows = 3*l = 4.26 Angstroms -# -# Consequently, the Lattice-cell vectors for singe-layer graphene are: -# (2.4595121467478, 0, 0) (aligned with X axis) -# (0, 4.26, 0) (aligned with Y axis) -# So, to build a sheet of graphite, you could use: -# sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0, 0) -# [10].move(0, 4.26, 0) - - - - -Graphene { - - 4AtomRectCellXY - { - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C11 $mol:... @atom:../C 0.0 0.61487803668695 0.71 0.0 - $atom:C21 $mol:... @atom:../C 0.0 1.84463411006085 1.42 0.0 - $atom:C12 $mol:... @atom:../C 0.0 0.61487803668695 3.55 0.0 - $atom:C22 $mol:... @atom:../C 0.0 1.84463411006085 2.84 0.0 - } - } - - # Now define properties of the Carbon graphene atom - - write_once("In Init") { - pair_style hybrid lj/cut 9.0 - } - - write_once("Data Masses") { - @atom:C 12.0 - } - - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/cut 0.068443 3.407 - - # These Lennard-Jones parameters come from - # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, - # Chem Phys Lett, 348:187 (2001) - - # Define a group consisting of only carbon atoms in graphene molecules - group gGraphene type @atom:C - } - -} # Graphene - diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt deleted file mode 100644 index 759f0f5d06..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt +++ /dev/null @@ -1,21 +0,0 @@ -import "graphene.lt" - -# -------------- graphene sheet ----------------- - -# Notes: -# Hexagonal lattice with: -# l = length of each hexagonal side = 1.42 Angstroms -# L = length of each hexagon = 2*l = 2.84 Angstroms -# W = width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms -# 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms - - -GrapheneWall { - - unitcells = new Graphene/4AtomRectCellXY [163].move(2.456, 0, 0) - [94].move(0, 4.254, 0) - - # (Note: I fudged the spacing slightly to make it line up better with the - # lattice spacing for graphene generated by VMD's graphene builder.) -} - diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/pyramids.lt deleted file mode 100644 index 84c2b6f6d1..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/pyramids.lt +++ /dev/null @@ -1,283 +0,0 @@ -# Brick is a very simple molecule containing one "atom". -# "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are -# given different atom types. (This makes it easier to put them in -# different groups and apply different LAMMPS "fixes" to them.) - -Brick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gMobile type @atom - # (Atoms of this type belong to the "gMobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style lj/cut 1.0 - } -} - - - -#We want to stack "Brick"s the same way a green-grocer sometimes stack apples: -#Place the apples at the base an square lattice of apples at the base. -#The apples in the next layer up are placed in between the 4 apples beneath them. -#Each new layer is smaller and placed above the previous layer at a height -#of sigma / sqrt(2), where "sigma" is the diameter of each spherical "Brick". -#We will artificially hold the apples at the base in place -#(to keep the entire stack from collapsing). -# -# The lines below were generated from the following python loop: -# -#from math import * -#N=50 -#s=1.0 -#for i in range(0,N): -# print(" layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+ -# str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+ -# str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)") - - -PyramidKhufu { - layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0) - layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0) - layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0) - layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0) - layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0) - layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0) - layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0) - layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0) - layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0) - layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0) - layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0) - layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0) - layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0) - layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0) - layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0) - layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0) - layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0) - layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0) - layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0) - layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0) - layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0) - layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0) - layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0) - layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0) - layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0) - layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0) - layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0) - layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0) - layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0) - layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0) - layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0) - layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - -PyramidKhafre { - layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0) - layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0) - layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0) - layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0) - layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0) - layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0) - layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0) - layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0) - layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0) - layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0) - layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0) - layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0) - layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0) - layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0) - layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0) - layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0) - layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0) - layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0) - layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0) - layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0) - layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0) - layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0) - layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0) - layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0) - layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0) - layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0) - layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0) - layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0) - layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0) - layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - -PyramidMenkaure { - layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0) - layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0) - layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0) - layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0) - layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0) - layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0) - layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0) - layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0) - layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0) - layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0) - layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0) - layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens1 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens2 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - -PyramidQueens3 { - layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) - layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) - layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0) - layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0) - layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0) - layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0) - layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0) - layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0) -} - - - - -# "ImmobileBrick"s are identical to "Brick"s, -# except that they have a different atom type. -# We can define groups based on atom type -# and apply fixes to them. - -ImmobileBrick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gImmobile type @atom - # (Atoms of this type belong to the "gImmobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style hybrid lj/cut 1.0 - } -} - - - -GoldBrick { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom $mol @atom 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom 1.0 - } - - write_once("In Settings") { - # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) - # - # i j eps sig - pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 - } - - write_once("In Settings") { - group gMobile type @atom - # (Atoms of this type belong to the "gMobile" group) - } - - write_once("In Init") { - atom_style full - units lj - pair_style lj/cut 1.0 - } -} - diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/system.lt b/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/system.lt deleted file mode 100644 index 0c9c50ae9b..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/moltemplate_files/system.lt +++ /dev/null @@ -1,80 +0,0 @@ -# Description. -# This is a simulation of pyramid-like objects made of particles stacked -# and arranged like cannon-balls, or fruit-stands. Ordinarilly, the stack -# does not collapse because the particles at the ground layer are immobilized. -# However given an initial perterbation the pyramids collapse in an avalanche. -# (This can happen, for example when you do not minimize the system beforehand.) -# The particles roll down the pyramid and bounce off the "ground". The bouncing -# is due to a repulsive external force which is added artificially. -# (See the "run.in" file.) The simulation looks weird without something -# to bounce off of. So I added a graphene surface at the bottom as scenery. -# The ground does not serve any purpose except to look pretty. -# -# (Because there is no damping, I suspect that the distribution of heights of -# the particles in a small area should approach the Boltzmann distribution, -# if you run the simulation long enough.) - - -# ----------------- Pyramids: ----------------- - -import "pyramids.lt" - -# Move the pyramids into their locations in Giza (approximate) - -pyramidKhufu = new PyramidKhufu.move(210, 215, 1) -pyramidKhafre = new PyramidKhafre.move(150, 150, 1) -pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1) -PyramidQueens1 = new PyramidQueens1.move(089, 059, 1) -PyramidQueens2 = new PyramidQueens2.move(100, 059, 1) -PyramidQueens3 = new PyramidQueens3.move(111, 059, 1) - - -# --------------- Scenery: -------------------- - -import "graphene_wall.lt" - -graphene_wall = new GrapheneWall - -write_once("In Settings") { - # Turn off all interactions with the graphene atoms by setting epsilon to 0. - # (We will use a different repulsive barrier to represent the ground instead.) - # These atoms are just "for show". epsilon sigma - pair_coeff @atom:Graphene/C @atom:Graphene/C lj/cut 0.00000 3.407 - - # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them - group gImmobile type @atom:Graphene/C -} - -# Unfortunately, the ground still looks kind of ugly because moltemplate does -# not yet know how to automatically connect nearby carbon atoms with C-C bonds -# (based on distance). (As of 2013-4-29, moltemplate is not good at -# generating crystalline objects containing explicit bonds.) -# If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin" -# (which creates data files with bonds) and then merge the two data files -# manually later. (This is not done here.) - - -# -------- override earlier settings ---------- - -write_once("In Init") { - # Override any earlier style settings - atom_style full - units lj - pair_style hybrid lj/cut 1.0 - bond_style none - angle_style none - dihedral_style none - improper_style none - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 -} - -# ------------ boundary conditions ------------ - -write_once("Data Boundary") { - -1.842033 398.493813 xlo xhi - -0.708994 399.167013 ylo yhi - 0.0 400.0 zlo zhi -} -# --------------------------------------------- - diff --git a/tools/moltemplate/examples/silly/pyramids_vs_gravity/run.in b/tools/moltemplate/examples/silly/pyramids_vs_gravity/run.in deleted file mode 100644 index 4feec9ff4e..0000000000 --- a/tools/moltemplate/examples/silly/pyramids_vs_gravity/run.in +++ /dev/null @@ -1,64 +0,0 @@ -# -- Init Section -- - -include system.in.init -boundary p p f - -# -- Atom Definition Section -- - -read_data system.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -timestep 0.0025 -dump 1 all custom 200 traj_nvt.lammpstrj id mol type x y z ix iy iz - -thermo_style custom step temp pe etotal -thermo 100 # time interval for printing out "thermo" data - -# ---- Set up the physical environment ---- - -# Add gravity: -fix fxGrav gMobile gravity 0.05 vector 0 0 -1 - -# Create a "ground" surface. -# This is a repulsive "wall" which particles can bounce off of: - -fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0 - - -# ---- Evolve the system: ---- - -# Evolve the (mobile) atoms using ordinary Newton's laws (NVE) - -fix fxNVE gMobile nve - - -# IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE: -#fix fxLan gMobile langevin 0.001 0.001 10000.0 48279 -# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" -# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) -# This was not tested. - -# For efficient simulation in parallel, try using "fix balance": -# (This will adjust the spatial decomposition as the distribution of -# particles changes over time.) - -fix fxBalance gMobile balance 1000 xy 20 1.3 - -# Optional: Improve efficiency by omitting the calcuation of interactions -# between immobile atoms: - -neigh_modify exclude group gImmobile gImmobile - - -restart 50000 restart_nvt - -run 200000 - -write_restart system_after_nvt.rst - diff --git a/tools/moltemplate/examples/silly/sierpinski/README.TXT b/tools/moltemplate/examples/silly/sierpinski/README.TXT deleted file mode 100644 index 6bc152b186..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/README.TXT +++ /dev/null @@ -1,45 +0,0 @@ -NOTE: This example requires the "Al99.eam.alloy" file. - (It was not included in this directory because if its large size.) - As of 2012-11, I was able to obtain it here: - http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - Copy it to the directory containing this README file. ------------------------------------------------------------------------- -3D fractal test - -Moltemplate is useful for building larger molecular structures from -smaller pieces. Although this simulation is of no scientific value, thiss -example illustrates how to build large (many-level) heirarchical objects -(Serpinski cubes) using moltemplate. (This is also called a "Menger Sponge".) - -The files in this directory demonstrate a way to build a periodic lattice of -3-dimensional Serpinski-cubes (with 3 levels of recursive self-similarity). - -In this example, the basic indivisible units are 4-atoms of Aluminum -(arranged in a cubic FCC unit-cell for bulk Aluminum). -This was an arbitrary choice. The resulting construct is not stable. -(But it makes pretty movies while collapsing.) - -To understand what is going on with this example, look at this file: - -./moltemplate_files/elegant_inefficient_version/serpinski_cubes.lt - -(This approach uses too much memory to be practical for large simulaions. -The version I actually use is here: ./moltemplate_files/serpinski_cubes.lt) - - --- To build the system --- - -Carry out the instructions in README_setup.sh, -to generate the LAMMPS DATA file and input scripts you need: -system.data, system.in.init, system.in.settings. -(The run.in script contains references to these files.) - - --- To run LAMMPS, try a command like: --- - -lmp_linux -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_linux -i run.in - -This will create an ordinary LAMMPS dump file you can visualize with VMD -traj.lammpstrj (See README_visualize.txt) diff --git a/tools/moltemplate/examples/silly/sierpinski/README_setup.sh b/tools/moltemplate/examples/silly/sierpinski/README_setup.sh deleted file mode 100755 index 2af3d7372c..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/README_setup.sh +++ /dev/null @@ -1,29 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # run moltemplate - - moltemplate.sh -atomstyle full system.lt - - # This will generate various files with names ending in *.in* and *.data. - # These files are the input files directly read by LAMMPS. Move them to - # the parent directory (or wherever you plan to run the simulation). - - mv -f system.in* system.data ../ - - # We will also need the "Al99.eam.alloy" file: - #cp -f Al99.eam.alloy ../ - # This file was downloaded from: - # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy - - - # Optional: - # The "./output_ttree/" directory is full of temporary files generated by - # moltemplate. They can be useful for debugging, but are usually thrown away. - rm -rf output_ttree/ - -cd ../ diff --git a/tools/moltemplate/examples/silly/sierpinski/README_visualize.txt b/tools/moltemplate/examples/silly/sierpinski/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/README_visualize.txt +++ /dev/null @@ -1,87 +0,0 @@ - - ------- To view a lammps trajectory in VMD -------- - - -1) Build a PSF file for use in viewing with VMD. - -This step works with VMD 1.9 and topotools 1.2. -(Older versions, like VMD 1.8.6, don't support this.) - - -a) Start VMD -b) Menu Extensions->Tk Console -c) Enter: - -(I assume that the the DATA file is called "system.data") - - topo readlammpsdata system.data full - animate write psf system.psf - -2) - -Later, to Load a trajectory in VMD: - - Start VMD - Select menu: File->New Molecule - -Browse to select the PSF file you created above, and load it. - (Don't close the window yet.) - -Browse to select the trajectory file. - If necessary, for "file type" select: "LAMMPS Trajectory" - Load it. - - ---- A note on trajectory format: ----- -If the trajectory is a DUMP file, then make sure the it contains the -information you need for pbctools (see below. I've been using this -command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz - -It's a good idea to use an atom_style which supports molecule-ID numbers -so that you can assign a molecule-ID number to each atom. (I think this -is needed to wrap atom coordinates without breaking molecules in half.) - -Of course, you don't have to save your trajectories in DUMP format, -(other formats like DCD work fine) I just mention dump files -because these are the files I'm familiar with. - -3) ----- Wrap the coordinates to the unit cell - (without cutting the molecules in half) - -a) Start VMD -b) Load the trajectory in VMD (see above) -c) Menu Extensions->Tk Console -d) Try entering these commands: - - pbc wrap -compound res -all - pbc box - - ----- Optional ---- - Sometimes the solvent or membrane obscures the view of the solute. - It can help to shift the location of the periodic boundary box - To shift the box in the y direction (for example) do this: - - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} - - Distances are measured in units of box-length fractions, not Angstroms. - - Alternately if you have a solute whose atoms are all of type 1, - then you can also try this to center the box around it: - - pbc wrap -sel type=1 -all -centersel type=2 -center com - -4) - You should check if your periodic boundary conditions are too small. - To do that: - select Graphics->Representations menu option - click on the "Periodic" tab, and - click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. - -5) Optional: If you like, change the atom types in the PSF file so - that VMD recognizes the atom types, use something like: - -sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf -sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf -sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf - -(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/silly/sierpinski/images/AlCell_LR.jpg b/tools/moltemplate/examples/silly/sierpinski/images/AlCell_LR.jpg deleted file mode 100644 index bf07914dac8fc5c9e0a6aa8f19befc1a24a3b2ca..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2364 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AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/al_cell.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/al_cell.lt +++ /dev/null @@ -1,64 +0,0 @@ -# "AlCell" defines the 4-atom FCC unit cell -# of Aluminum (with a 4.05 angstrom spacing) - -AlCell { - - # AtomID MolID(IGNORE!) AtomType Charge X Y Z - - write("Data Atoms") { - $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 - $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 - $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 - $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 - } - - write_once("In Init") { - units metal - atom_style full # <- Requires each atom has a MolID and Charge. - # This is not necessary. (Why use "full"? - # The "full" atom style is useful if you want to - # mix the aluminum with other molecules later. - # Otherwise, just use "atom_style atomic", and - # and remove the 2nd and 4th columns above.) - pair_style eam/alloy - } - - write_once("In Settings") { - pair_coeff * * Al99.eam.alloy Al - } - - write_once("Data Masses") { - @atom:Al 27.0 - } - -} # AlCell - - - - - -# Here is an alternate way to define AlCell -# using "scale(4.05)" to select the lattice spacing: -# -#FccCell { -# write("Data Atoms") { -# $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 -# $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 -# $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 -# $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 -# } -# write_once("Data Masses") { -# @atom:Al 27.0 -# } -# write_once("In Init") { -# units metal -# atom_style full -# pair_style eam/alloy -# } -# write_once("In Settings") { -# pair_coeff * * Al99.eam.alloy Al -# } -#} -# -#AlCell = FccCell.scale(4.05) -# diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/sierpinski_cubes.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/sierpinski_cubes.lt deleted file mode 100644 index 28c2d5ea24..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/sierpinski_cubes.lt +++ /dev/null @@ -1,34 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - -# This approach uses the "delete" command. -# It works and it is elegant, but because the majority of atoms will be -# deleted, (and because memory is allocated for all atoms, including -# deleted atoms) this approach is not very memory efficient. - -SierpinskiCubeLvl1 { - cells = new AlCell [3].move(0.00, 0.00, 4.05) - [3].move(0.00, 4.05, 0.00) - [3].move(4.05, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - -SierpinskiCubeLvl2 { - cells = new SierpinskiCubeLvl1 [3].move(0.00, 0.00, 12.15) - [3].move(0.00, 12.15, 0.00) - [3].move(12.15, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - -SierpinskiCubeLvl3 { - cells = new SierpinskiCubeLvl2 [3].move(0.00, 0.00, 36.45) - [3].move(0.00, 36.45, 0.00) - [3].move(36.45, 0.00, 0.00) - delete cells[*][1][1] - delete cells[1][*][1] - delete cells[1][1][*] -} - diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/system.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/system.lt deleted file mode 100644 index b14929e986..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/elegant_inefficient_version/system.lt +++ /dev/null @@ -1,34 +0,0 @@ -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 72.9 xlo xhi - 0.0 72.9 ylo yhi - 0.0 72.9 zlo zhi -} - -import "sierpinski_cubes.lt" - -cells = new SierpinskiCubeLvl2 [2].move(0.00, 0.00, 36.45) - [2].move(0.00, 36.45, 0.00) - [2].move(36.45, 0.00, 0.00) -delete cells[*][1][1] -delete cells[1][*][1] -delete cells[1][1][*] - - - - - - - - - - - - -################################################################ -# The next command is not necessary: -# - create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # Molecule ID numbers are not necessary. Ignore this. -# diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/sierpinski_cubes.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/sierpinski_cubes.lt deleted file mode 100644 index d45a8331b1..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/sierpinski_cubes.lt +++ /dev/null @@ -1,66 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - -# A Sierpinski cube resembles a 3x3x3 Rubik's-cube-like object with the smaller -# cube in each central face (and in the interior) removed. There are 3x3x3-7=20 -# remaining sub-cubes. Each of these 20 sub-cubes is a smaller SierpinskiCube. -# To build a SierpinskiCube, you can list all 20 sub-cubes, or you can fill a -# 3x3x3 cube with sub-cubes and delete the interior sub-cubes. (The later -# approach is used in file "elegant_inefficient_version/sierpinski_cubes.lt") - - - -SierpinskiCubeLvl1 { - # Again, a Sierpinski-cube is constructed of 20 smaller cube-shaped objects. - # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt"). - # I could list out the positions of all 20 AlCells, (and this would be clearer - # for the reader). However instead I built it from a combination of - # two-dimensional and three-dimensional arrays of AlCells (explained below). - - # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0), - # (0, 4.05, 8.1), (8.1, 4.05, 8.1) - - cells_xz = new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 ) - [2].move(0.0, 0.0, 8.10) - - # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0), - # (4.05, 0, 8.1), (4.05, 8.1, 8.1) - - cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 ) - [2].move(0.0, 0.0, 8.10) - - # The next command creates 12 AlCells (2x2x3) at: - # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1) - # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1) - # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1) - - cells_z = new AlCell [2].move(8.10, 0.00, 0.00) - [2].move(0.00, 8.10, 0.00) - [3].move(0.00, 0.00, 4.05) -} - - - -SierpinskiCubeLvl2 { - # Identical arrangement to SierpinskiCube1 (with 3x larger length scales) - cells_xz= new SierpinskiCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 ) - [2].move(0.0, 0.0, 24.3) - cells_yz= new SierpinskiCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 ) - [2].move(0.0, 0.0, 24.3) - cells_z = new SierpinskiCubeLvl1 [2].move(24.3, 0.00, 0.00) - [2].move(0.00, 24.3, 0.00) - [3].move(0.00, 0.00, 12.15) -} - - - -SierpinskiCubeLvl3 { - # Identical arrangement to SierpinskiCube2 (with 3x larger length scales) - cells_xz= new SierpinskiCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 ) - [2].move(0.0, 0.0, 72.9) - cells_yz= new SierpinskiCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 ) - [2].move(0.0, 0.0, 72.9) - cells_z = new SierpinskiCubeLvl2 [2].move(72.9, 0.00, 0.00) - [2].move(0.00, 72.9, 0.00) - [3].move(0.00, 0.00, 36.45) -} - diff --git a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/system.lt b/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/system.lt deleted file mode 100644 index b226b77eed..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/moltemplate_files/system.lt +++ /dev/null @@ -1,36 +0,0 @@ -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 218.7 xlo xhi - 0.0 218.7 ylo yhi - 0.0 218.7 zlo zhi -} - -import "sierpinski_cubes.lt" - -cells_xyz = new SierpinskiCubeLvl3.move(0.0000, 0.0000, 0.0000) -cells_Xyz = new SierpinskiCubeLvl3.move(109.35, 0.0000, 0.0000) -cells_xYz = new SierpinskiCubeLvl3.move(0.0000, 109.35, 0.0000) -cells_xyZ = new SierpinskiCubeLvl3.move(0.0000, 0.0000, 109.35) - - - - - - - - - - - - - - - - -################################################################ -# The next command is not necessary: -# - create_var { $mol } # <-This forces all of the Al atoms in the crystal -# # to share the same molecule ID number. -# # Molecule ID numbers are not necessary. Ignore this. -# diff --git a/tools/moltemplate/examples/silly/sierpinski/run.in b/tools/moltemplate/examples/silly/sierpinski/run.in deleted file mode 100644 index 6b9ad17e6e..0000000000 --- a/tools/moltemplate/examples/silly/sierpinski/run.in +++ /dev/null @@ -1,38 +0,0 @@ -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings - -# ------------------------------- Run Section ------------------------------- -# -# Some of the run-settings below were stolen from: -# -# http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - -# EQUILIBRATION -reset_timestep 0 -timestep 0.001 -velocity all create 300 12345 mom yes rot no -fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 - -# Output files -thermo 100 -thermo_style 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z1E>Sn7W06H0B2MHrMqpuE!Q*20Oz@97NpWM8Q)|I14{U#sb6(#^pF^Qd2Ceyg$Xxv uZ8{b0qF)B?Gn_L&L>jXE`^G;c)a_wtIQ6&=sHy=~SJD7VN*Y=i0sjLVF00P~ diff --git a/tools/moltemplate/src/bonds_by_type.py b/tools/moltemplate/src/bonds_by_type.py deleted file mode 100755 index 1c85eddc4f..0000000000 --- a/tools/moltemplate/src/bonds_by_type.py +++ /dev/null @@ -1,379 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" - bonds_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS) - data file containing bonded many-body interactions by atom type - (and bond type), and generates a list of additional interactions - in LAMMPS format consistent with those type (to the standard out). - - Typical Usage: - - bonds_by_type.py -atoms atoms.data \\ - -bonds bonds.data \\ - -bondsbytype bonds_by_type.data \\ - > new_bonds.data - -""" - -# -bonds-ids-atom-pairs bonds_ids_atom_pairs.data \\ - -import sys -#from extract_lammps_data import * -#from nbody_by_type_lib import GenInteractions_str -import ttree_lex -#from ttree_lex import * -from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid - - - -def LookupBondTypes(bond_types, - bond_ids, - bond_pairs, - lines_atoms, - lines_bonds, - lines_bondsbytype, - atom_style, - section_name, - prefix='', - suffix='', - bond_ids_offset=0): - #report_progress = False): - """ - LookupBondTypes() looks up bond types. - - Output: - ...It looks up the corresponding type of each bond and store it in the - "bond_types" list. (If the bond_ids were not specified by the user, - generate them and store them in the bond_ids list.) - - - Input (continued): - This function requires: - ...a list of bonded pairs of atoms - stored in the lines_bonds variable (from the "Data Bond List" - or "Data Bonds AtomId AtomId" sections) - ...and a list of atom types - stored in the lines_atoms variable (from the "Data Atoms" section) - ...and a list of bond-types-as-a-function-of-atom-types - stored in the lines_bondsbytype (from the "Data Bonds By Type" section) - - Generated bond_ids (if applicable) are of the form - prefix + str(number) + suffix - (where "number" begins at bond_ids_offset+1) - - """ - - column_names = AtomStyle2ColNames(atom_style) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - atomids = [] - atomtypes = [] - atomids2types = {} - - for iv in range(0, len(lines_atoms)): - line = lines_atoms[iv].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): - sys.stderr.write("\""+line+"\"\n") - raise(ttree_lex.InputError('Error not enough columns on line '+str(iv+1)+' of \"Atoms\" section.')) - tokens = ttree_lex.SplitQuotedString(line) - atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) - atomids.append(atomid) - atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) - atomtypes.append(atomtype) - atomids2types[atomid] = atomtype - - - assert(isinstance(bond_ids, list)) - assert(isinstance(bond_types, list)) - assert(isinstance(bond_pairs, list)) - del bond_ids[:] - del bond_types[:] - del bond_pairs[:] - - for ie in range(0, len(lines_bonds)): - - line = lines_bonds[ie].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - - if len(line) == 0: - continue - - tokens = ttree_lex.SplitQuotedString(line) - - if section_name == "Data Bonds AtomId AtomId": - if len(tokens) == 2: - bondid_n = bond_ids_offset + len(bond_ids) + 1 - bond_ids.append(prefix+str(bondid_n)+suffix) - bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]), - ttree_lex.EscCharStrToChar(tokens[1])) ) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - elif section_name == "Data Bond List": - if len(tokens) == 3: - bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) - bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]), - ttree_lex.EscCharStrToChar(tokens[2])) ) - else: - raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - #elif section_name == "Data Bonds BondType AtomId AtomId": - # if len(tokens) == 3: - # bondid_n = bond_ids_offset + len(bond_ids) + 1 - # bond_ids.append(prefix+str(bondid_n)+suffix) - # bond_types.append(ttree_lex.EscCharStrToChar(tokens[0])) - # bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[1]), - # ttree_lex.EscCharStrToChar(tokens[2])) ) - # else: - # raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) - - else: - raise(ttree_lex.InputError('Internal Error ('+g_program_name+'): Unknown section name: \"'+section_name+'\"')) - - - assert(len(bond_types) == 0) - typepattern_to_coefftypes = [] - - for i in range(0, len(lines_bondsbytype)): - line = lines_bondsbytype[i].strip() - if '#' in line: - icomment = line.find('#') - line = (line[:icomment]).strip() - if len(line) > 0: - tokens = ttree_lex.SplitQuotedString(line) - - if (len(tokens) != 3): - raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n' - 'Offending line:\n'+ - '\"'+line+'\"\n' - 'Expected 3 columns\n')) - - coefftype = ttree_lex.EscCharStrToChar(tokens[0]) - typepattern = [] - - for typestr in tokens[1:]: - if ((len(typestr) >= 2) and - (typestr[0] == '/') and (typestr[-1] == '/')): - regex_str = typestr[1:-1] - typepattern.append( re.compile(regex_str) ) - else: - typepattern.append(ttree_lex.EscCharStrToChar(typestr)) - - typepattern_to_coefftypes.append([typepattern, coefftype]) - - - - assert(len(bond_ids) == len(bond_pairs)) - - for ie in range(0,len(bond_ids)): - bond_types.append(None) - - for ie in range(0, len(bond_ids)): - bondid = bond_ids[ie] - (atomid1, atomid2) = bond_pairs[ie] - - #for n in range(0, len(typepattern_to_coefftypes)): - for typepattern, coefftype in typepattern_to_coefftypes: - - if atomid1 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"'+atomid1+'\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"'+atomid1+'\"\n') - - if atomid2 not in atomids2types: - raise ttree_lex.InputError('Error: atom \"'+atomid2+'\" not defined in \"Data Atoms\".\n' - ' This usually happens when the user mistypes one of the names of the\n' - ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' - ' To find out where the mistake occured, search the \n' - ' \"ttree_assignments.txt\" file for:\n' - ' \"'+atomid2+'\"\n') - - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - - # use string comparisons to check if atom types match the pattern - if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or - ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)): - # ("MatchesAll()" defined in "ttree_lex.py") - - bond_types[ie] = coefftype - - for ie in range(0, len(bond_ids)): - if not bond_types[ie]: - atomtype1 = atomids2types[atomid1] - atomtype2 = atomids2types[atomid2] - raise ttree_lex.InputError('Error: No bond types defined for the bond between\n' - ' atoms '+atomid1+'(type '+atomtype1+') and '+atomid2+'(type '+atomtype2+')\n') - - - - -if __name__ == "__main__": - - g_program_name = __file__.split('/')[-1] # = 'nbody_by_type.py' - g_date_str = '2013-8-06' - g_version_str = '0.1' - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') - if sys.version < '3': - sys.stderr.write(' (python version < 3)\n') - else: - sys.stderr.write('\n') - - try: - fname_atoms = None - fname_bonds = None - fname_bondsbytype = None - section_name = 'Data Bond List' # (This will be replaced later.) - atom_style = 'full' - prefix='' - suffix='' - bond_lack_types = False - - argv = [arg for arg in sys.argv] - - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-?') or - (argv[i].lower() == '--?') or - (argv[i].lower() == '-help') or - (argv[i].lower() == '-help')): - if i+1 >= len(argv): - sys.stdout.write(man_page_text+'\n') - sys.exit(0) - - elif argv[i].lower() == '-atoms': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') - fname_atoms = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-bonds': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') - fname_bonds = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-bond-list': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n') - #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' - # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') - fname_bonds = argv[i+1] - section_name = "Data Bond List" - del(argv[i:i+2]) - - elif argv[i].lower() == '-bondsbytype': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name\n') - - #raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' - # ' text which might appear in the "'+section_name+' By Type" section\n' - # ' of a LAMMPS data file.\n') - fname_bondsbytype = argv[i+1] - del(argv[i:i+2]) - - elif ((argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - atom_style = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-prefix': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a prefix string\n' - ' (a string you want to appear to the left of the integer\n' - ' which counts the bonded interactions you have generated.)\n') - prefix = argv[i+1] - del(argv[i:i+2]) - - elif argv[i].lower() == '-suffix': - if i+1 >= len(argv): - raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a suffix string\n' - ' (a string you want to appear to the right of the integer\n' - ' which counts the bonded interactions you have generated.)\n') - prefix = argv[i+1] - del(argv[i:i+2]) - - elif argv[i][0] == '-': - raise ttree_lex.InputError('Error('+g_program_name+'):\n' - 'Unrecogized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - if len(argv) != 1: - # if there are more than 2 remaining arguments, - problem_args = ['\"'+arg+'\"' for arg in argv[1:]] - raise ttree_lex.InputError('Syntax Error('+g_program_name+'):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' '+(' '.join(problem_args))+'\n\n' - ' (The actual problem may be earlier in the argument list.)\n') - - bond_types = [] - bond_ids = [] - bond_pairs = [] - - fatoms = open(fname_atoms, 'r') - fbonds = open(fname_bonds, 'r') - fbondsbytype = open(fname_bondsbytype, 'r') - lines_atoms = fatoms.readlines() - lines_bonds = fbonds.readlines() - lines_bondsbytype = fbondsbytype.readlines() - fatoms.close() - fbonds.close() - fbondsbytype.close() - - LookupBondTypes(bond_types, - bond_ids, - bond_pairs, - lines_atoms, - lines_bonds, - lines_bondsbytype, - atom_style, - section_name, - prefix='', - suffix='') - - assert(len(bond_types) == len(bond_ids) == len(bond_pairs)) - - ie=0 - N = len(bond_types) - for ie in range(0, N): - sys.stdout.write(bond_ids[ie] + ' ' + - bond_types[ie] + ' ' + - bond_pairs[ie][0] + ' ' + - bond_pairs[ie][1] + '\n') - - - except (ValueError, ttree_lex.InputError) as err: - sys.stderr.write('\n'+str(err)+'\n') - sys.exit(-1) - diff --git a/tools/moltemplate/src/dump2data.py b/tools/moltemplate/src/dump2data.py deleted file mode 100755 index 604a69fa4a..0000000000 --- a/tools/moltemplate/src/dump2data.py +++ /dev/null @@ -1,1262 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -""" -dump2data.py - -Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin) -and construct a new DATA file (to the stdout). -A reference DATA file is needed (argument). - - basic usage -./dump2data.py orig_file.data < dump.lammpstrj > new_file.data - (This extract last frame, uses "full" atom_style.) - - options: -./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data - -""" - -# Authors: Andrew Jewett, Lieberman-Aiden group -# License: New BSD License -# Copyright (c) 2013 -# All rights reserved. - - -import sys -from collections import defaultdict -from operator import itemgetter, attrgetter - - -class InputError(Exception): - def __init__(self, err_msg): - self.err_msg = err_msg - def __str__(self): - return self.err_msg - - -def ErrorLeader(infile, lineno): - return '\"'+infile+'\", line '+str(lineno)+': ' - - -class MiscSettings(object): - def __init__(self): - self.tstart = None - self.tstop = None - self.timestep_str = '' - self.last_frame = False - self.center_frame = False - self.output_format = 'data' - self.input_format = 'dump' - self.multi = True - self.skip_interval = 1 - self.scale = None - - -class AtomStyleSettings(object): - def __init__(self): - # The following new member data indicate which columns store - # LAMMPS-specific information. - # The next 6 members store keep track of the different columns - # of the "Atoms" section of a LAMMPS data file: - self.column_names = [] #<--A list of column names (optional) - self.i_coords=[] #<--A triplet of integers indicating which columns store coordinate data - #self.ii_coords= [] #<--A list of triplets of column indexes storing coordinate data - self.ii_vects=[] #<--A list of triplets of column indexes storing directional data - # (such as dipole or ellipsoid orientations) - self.i_atomid=None #<--An integer indicating which column has the atomid - self.i_atomtype=None #<--An integer indicating which column has the atomtype - self.i_molid=None #<--An integer indicating which column has the molid, if applicable - - - -class DataSettings(AtomStyleSettings): - def __init__(self): - AtomStyleSettings.__init__(self) - self.contents = '' - self.file_name = '' - - - -# Atom Styles in LAMMPS as of 2011-7-29 -g_style_map = {'angle': ['atom-ID','molecule-ID','atom-type','x','y','z'], - 'atomic': ['atom-ID','atom-type','x','y','z'], - 'bond': ['atom-ID','molecule-ID','atom-type','x','y','z'], - 'charge': ['atom-ID','atom-type','q','x','y','z'], - 'colloid': ['atom-ID','atom-type','x','y','z'], - 'dipole': ['atom-ID','atom-type','q','x','y','z','mux','muy','muz'], - 'electron': ['atom-ID','atom-type','q','spin','eradius','x','y','z'], - 'ellipsoid':['atom-ID','atom-type','x','y','z','quatw','quati','quatj','quatk'], - 'full': ['atom-ID','molecule-ID','atom-type','q','x','y','z'], - 'granular': ['atom-ID','atom-type','diameter','density','x','y','z'], - 'molecular':['atom-ID','molecule-ID','atom-type','x','y','z'], - 'peri': ['atom-ID','atom-type','volume','density','x','y','z'], - 'hybrid': ['atom-ID','atom-type','x','y','z']} - - - - -def AtomStyle2ColNames(atom_style_string): - - atom_style_string = atom_style_string.strip() - if len(atom_style_string) == 0: - raise InputError('Error(dump2data): Invalid atom_style\n' - ' (The atom_style command was followed by an empty string.)\n') - atom_style_args = atom_style_string.split() - atom_style = atom_style_args[0] - - hybrid_args = atom_style_args[1:] - if (atom_style not in g_style_map): - if (len(atom_style_args) >= 2): - # If the atom_style_string includes at least 2 words, then we - # interpret this as a list of the individual column names - return atom_style_args - else: - raise InputError('Error(dump2data): Unrecognized atom_style: \"'+atom_style+'\"\n') - - if (atom_style != 'hybrid'): - return g_style_map[atom_style] - else: - column_names = ['atom-ID','atom-type','x','y','z'] - if (len(hybrid_args)==0): - raise InputError('Error(dump2data): atom_style hybrid must be followed by a sub_style.\n') - for sub_style in hybrid_args: - if (sub_style not in g_style_map): - raise InputError('Error(dump2data): Unrecognized atom_style: \"'+sub_style+'\"\n') - for cname in g_style_map[sub_style]: - if cname not in column_names: - column_names.append(cname) - - return column_names - - -def ColNames2AidAtypeMolid(column_names): - # Because of the diversity of ways that these - # numbers are referred to in the LAMMPS documentation, - # we have to be flexible and allow the user to refer - # to these quantities in a variety of ways. - # Hopefully this covers everything: - - i_atomid = None - if 'atom-ID' in column_names: - i_atomid = column_names.index('atom-ID') - elif 'atom−ID' in column_names: # (− is the character used in the manual) - i_atomid = column_names.index('atom−ID') - elif 'atomID' in column_names: - i_atomid = column_names.index('atomID') - elif 'atomid' in column_names: - i_atomid = column_names.index('atomid') - elif 'id' in column_names: - i_atomid = column_names.index('id') - elif 'atom' in column_names: - i_atomid = column_names.index('atom') - elif '$atom' in column_names: - i_atomid = column_names.index('$atom') - else: - raise InputError('Error(dump2data): List of column names lacks an \"atom-ID\"\n') - - i_atomtype = None - if 'atom-type' in column_names: - i_atomtype = column_names.index('atom-type') - elif 'atom−type' in column_names: # (− hyphen character used in manual) - i_atomtype = column_names.index('atom−type') - elif 'atomtype' in column_names: - i_atomtype = column_names.index('atomtype') - elif 'type' in column_names: - i_atomtype = column_names.index('type') - elif '@atom' in column_names: - i_atomtype = column_names.index('@atom') - else: - raise InputError('Error(dump2data): List of column names lacks an \"atom-type\"\n') - - i_molid = None - if 'molecule-ID' in column_names: - i_molid = column_names.index('molecule-ID') - elif 'molecule−ID' in column_names: # (− hyphen character used in manual) - i_molid = column_names.index('molecule−ID') - elif 'moleculeID' in column_names: - i_molid = column_names.index('moleculeID') - elif 'moleculeid' in column_names: - i_molid = column_names.index('moleculeid') - elif 'molecule' in column_names: - i_molid = column_names.index('molecule') - elif 'molID' in column_names: - i_molid = column_names.index('molID') - elif 'molid' in column_names: - i_molid = column_names.index('molid') - elif 'mol' in column_names: - i_molid = column_names.index('mol') - elif '$mol' in column_names: - i_molid = column_names.index('$mol') - else: - pass # some atom_types do not have a valid molecule-ID - - return i_atomid, i_atomtype, i_molid - - - -def ColNames2Coords(column_names): - """ Which of the columns correspond to coordinates - which must be transformed using rigid-body - (affine: rotation + translation) transformations? - This function outputs a list of lists of triplets of integers. - - """ - i_x = None - i_y = None - i_z = None - if 'x' in column_names: - i_x = column_names.index('x') - if 'y' in column_names: - i_y = column_names.index('y') - if 'z' in column_names: - i_z = column_names.index('z') - if (((i_x != None) != (i_y != None)) or - ((i_y != None) != (i_z != None)) or - ((i_z != None) != (i_x != None))): - raise InputError('Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n') - return [[i_x, i_y, i_z]] - - -def ColNames2Vects(column_names): - """ Which of the columns correspond to coordinates - which must be transformed using rotations? - Some coordinates like dipole moments and - ellipsoid orientations should only be rotated - (not translated). - This function outputs a list of lists of triplets of integers. - - """ - vects = [] - i_mux = None - i_muy = None - i_muz = None - if 'mux' in column_names: - i_mux = column_names.index('mux') - if 'muy' in column_names: - i_muy = column_names.index('muy') - if 'muz' in column_names: - i_muz = column_names.index('muz') - if (((i_mux != None) != (i_muy != None)) or - ((i_muy != None) != (i_muz != None)) or - ((i_muz != None) != (i_mux != None))): - raise InputError('Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n') - if i_mux != None: - vects.append([i_mux, i_muy, i_muz]) - i_quati = None - i_quatj = None - i_quatk = None - if 'quati' in column_names: - i_quati = column_names.index('quati') - if 'quatj' in column_names: - i_quatj = column_names.index('quatj') - if 'quatk' in column_names: - i_quatk = column_names.index('quatk') - if (((i_quati != None) != (i_quatj != None)) or - ((i_quatj != None) != (i_quatk != None)) or - ((i_quatk != None) != (i_quati != None))): - raise InputError('Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n') - if i_quati != None: - vects.append([i_quati, i_quatj, i_quatk]) - return vects - - - - - -def ParseArgs(argv, - misc_settings, - data_settings, - warning_strings=None): - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by this program. - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom_style') or - (argv[i].lower() == '-atom-style')): - in_init = [] - if i+1 >= len(argv): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by a an atom_style name.\n' - ' (Or single quoted string which includes a space-separated\n' - ' list of column names.)\n') - data_settings.column_names = AtomStyle2ColNames(argv[i+1]) - sys.stderr.write(' \"Atoms\" column format:\n') - sys.stderr.write(' '+(' '.join(data_settings.column_names))+'\n') - - # ColNames2Coords() and ColNames2Vects() generate lists of - # triplets of integers, storing the column numbers containing - # x, y, and z coordinate values, and vx,vy,vz direction vectors. - data_settings.ii_vects = ColNames2Vects(data_settings.column_names) - ii_coords = ColNames2Coords(data_settings.column_names) - # This program assumes that there is only one coordinate triplet - # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 - assert(len(ii_coords) == 1) - data_settings.i_coords = ii_coords[0] - - # Now figure out which columns correspond to atomid, atomtype, molid - data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names) - del(argv[i:i+2]) - - elif (argv[i].lower() == '-icoord'): - if i+1 >= len(argv): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n' - ' corresponding to column numbers for coordinates in\n' - ' the \"Atoms\" section of a LAMMPS data file.\n') - ilist = argv[i+1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n' - ' This is usually a list of 3 intebers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - - #ii_coords = [] - #for i in range(0, len(ilist)/3): - # cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1] - # ii_coords.append(cols) - #if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)): - # raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n') - - data_settings.i_coords = ilist - if (len(i_coords) != 3): - raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n') - - data_settings.i_coords = ii_coords[0] - - del(argv[i:i+2]) - - elif (argv[i].lower() == '-ivect'): - if i+1 >= len(argv): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers\n' - ' corresponding to column numbers for direction vectors in\n' - ' the \"Atoms\" section of a LAMMPS data file.\n') - ilist = argv[i+1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by list of integers.\n' - ' This is usually a list of 3 intebers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - - data_settings.ii_vects = [] - for i in range(0, len(ilist)/3): - cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1] - setting.ii_vects.append(cols) - # This should override any earlier settings as a result of the - # -atomstyle argument. So you can specify a custom list of column - # names using -atomstyle "list of column names", and then afterwards - # specify which of these columns correspond to direction vectors - # using the "-ivect" command line argument later on. - # This way, in theory you should be able to read columns from - # new custom atom-styles that have not been invented yet. - # (Although I haven't tested this.) - - del(argv[i:i+2]) - # i_atomid is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-iatomid') or - (argv[i].lower() == '-iid') or - (argv[i].lower() == '-iatom-id')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the atom id number (typically 1).\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomid = int(argv[i+1])-1 - del(argv[i:i+2]) - # i_atomtype is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-iatomtype') or - (argv[i].lower() == '-itype') or - (argv[i].lower() == '-iatom-type')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the atom type.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomtype = int(argv[i+1])-1 - del(argv[i:i+2]) - # i_molid is not really needed for this program, but I load it anyway - elif ((argv[i].lower() == '-imolid') or - (argv[i].lower() == '-imol') or - (argv[i].lower() == '-imol-id') or - (argv[i].lower() == '-imoleculeid') or - (argv[i].lower() == '-imolecule-id')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"Atoms\" section of a\n' - ' LAMMPS data file contains the molecule id number.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - del(argv[i:i+2]) - # Which frame do we want? - elif (argv[i].lower() == '-t'): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n' - ' the frame you want to extract from the dump file (trajectory).\n' - ' This integer should match the timestep corresponding to the frame\n' - ' whose coordinates you wish to extract.\n') - misc_settings.timestep_str = argv[i+1] - del(argv[i:i+2]) - misc_settings.multi = False - misc_settings.last_frame = False - - elif (argv[i].lower() == '-tstart'): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an integer indicating\n' - ' the first frame you want to extract from the dump file (trajectory).\n' - ' This integer should match the timestep corresponding to the frame\n' - ' (after which) you wish to extract coordinates.\n') - misc_settings.tstart = float(argv[i+1]) - del(argv[i:i+2]) - misc_settings.multi = True - - elif (argv[i].lower() == '-tstop'): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error(dump2data): '+argv[i]+' flag should be followed by an number indicating\n' - ' the first frame you want to extract from the dump file (trajectory).\n' - ' Frames after this timestep will be ignored.\n') - misc_settings.tstop = float(argv[i+1]) - del(argv[i:i+2]) - misc_settings.multi = True - - elif (argv[i].lower() == '-center'): - misc_settings.center_frame = True - del(argv[i:i+1]) - - elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')): - misc_settings.output_format = 'raw' - del(argv[i:i+1]) - - elif (argv[i].lower() == '-rawin'): - misc_settings.input_format = 'raw' - misc_settings.multi = False - del(argv[i:i+1]) - - elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyzout')): - misc_settings.output_format = 'xyz' - del(argv[i:i+1]) - - elif (argv[i].lower() == '-xyzin'): - misc_settings.input_format = 'xyz' - misc_settings.multi = False - del(argv[i:i+1]) - - elif (argv[i].lower() == '-multi'): - misc_settings.multi = True - del(argv[i:i+1]) - - elif (argv[i].lower() == '-last'): - misc_settings.last_frame = True - misc_settings.multi = False - del(argv[i:i+1]) - - elif (argv[i].lower() == '-interval'): - misc_settings.skip_interval = int(argv[i+1]) - del(argv[i:i+2]) - - elif (argv[i].lower() == '-scale'): - misc_settings.scale = float(argv[i+1]) - del(argv[i:i+2]) - - elif ((argv[i][0] == '-') and (__name__ == "__main__")): - raise InputError('Error(dump2data): Unrecogized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - usage_examples = \ -""" Typical usage: -dump2data.py orig_file.data < dump.lammpstrj > new_file.data - (This extracts last frame, uses "full" atom_style.) - Additional options: -dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data -""" - - #if __name__ == "__main__": - - if (len(argv) > 2): - # if there are more than 2 remaining arguments, - # AND - # no other function will process the remaining argument list - # (ie. if __name__ == "__main__") - # THEN - raise InputError(' ----\n' - 'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n' - ' \"'+(' '.join(argv))+'\"\n' - ' ----\n' - +usage_examples) - elif (len(argv) < 2): - if misc_settings.output_format == 'data': - raise InputError(' ----\n' - 'ERROR(dump2data): Problem with argument list:\n' - ' Expected a LAMMPS .data file as an argument.\n' - ' ----\n' - +usage_examples) - else: - in_data_file = open(argv[1], 'r') - data_settings.file_name = argv[1]; - data_settings.contents = in_data_file.readlines() - in_data_file.close() - - #end of if-then statement for "if __name__ == "__main__"" - - if len(data_settings.i_coords) == 0: - if warning_strings != None: - warning_strings.append('WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")') - warn_atom_style_unspecified = True - # The default atom_style is "full" - data_settings.column_names = AtomStyle2ColNames('full') - ii_coords = ColNames2Coords(data_settings.column_names) - # This program assumes that there is only one coordinate triplet - # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 - assert(len(ii_coords) == 1) - data_settings.i_coords = ii_coords[0] - data_settings.ii_vects = ColNames2Vects(data_settings.column_names) - data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid(data_settings.column_names) - - ### sys.stderr.write('########################################################\n' - ### '## WARNING: atom_style unspecified ##\n' - ### '## --> \"Atoms\" column data has an unknown format. ##\n' - ### '## Assuming atom_style = \"full\" ##\n' - ### '########################################################\n' - ### '## To specify the \"Atoms\" column format you can: ##\n' - ### '## 1) Use the -atom_style \"STYLE\" argument ##\n' - ### '## where \"STYLE\" is a string indicating a LAMMPS ##\n' - ### '## atom_style, including hybrid styles.(Standard ##\n' - ### '## atom styles defined in 2011 are supported.) ##\n' - ### '## 2) Use the -atom_style \"COL_LIST\" argument ##\n' - ### '## where \"COL_LIST" is a quoted list of strings ##\n' - ### '## indicating the name of each column. ##\n' - ### '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' - ### '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' - ### '## and \"quati\",\"quatj\",\"quatk\" are ##\n' - ### '## interpreted as direction vectors. ##\n' - ### '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' - ### '## where \"cx cy cz\" is a list of integers ##\n' - ### '## indicating the column numbers for the x,y,z ##\n' - ### '## coordinates of each atom. ##\n' - ### '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' - ### '## where \"cmux cmuy cmuz...\" is a list of ##\n' - ### '## integers indicating the column numbers for ##\n' - ### '## the vector that determines the direction of a ##\n' - ### '## dipole or ellipsoid (ie. a rotateable vector).##\n' - ### '## (More than one triplet can be specified. The ##\n' - ### '## number of entries must be divisible by 3.) ##\n' - ### '## 5) Include a ##\n' - ### '## write(\"in_init.txt\"){atom_style ...} ##\n' - ### '## statement in your .ttree file. ##\n' - ### '########################################################\n') - - - - -def GetIntAtomID(pair): - return int(pair[0]) - - - -def WriteFrameToData(out_file, - descr_str, - misc_settings, - data_settings, - natoms, - coords, - coords_ixiyiz, - vects, - velocities, - xlo_str, xhi_str, - ylo_str, yhi_str, - zlo_str, zhi_str, - xy_str, xz_str, yz_str): - - """ - Open a data file. Read the LAMMPS DATA file line by line. - When the line contains information which is also in the dump file, - replace that information with information from the dump file. - (Information from a dump file is stored in the arguments to this function.) - The resulting file also has LAMMPS DATA format. - - """ - - section = '' - firstline = True - for line in data_settings.contents: - line = line.strip() - ic = line.find('#') - if ic != -1: - line = line[:ic] - if firstline: # Construct a new descriptive header line: - if descr_str != None: - line = descr_str - firstline = False - - if (len(line) > 0): - # The initial section (section='') is assumed to be - # the "LAMMPS Description" section. This is where the - # box boundaries are specified. - if section == '': - tokens = line.split() - if ((len(tokens) >= 2) and - ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and - ((xlo_str != None) and (xhi_str != None))): - tokens[0] = xlo_str - tokens[1] = xhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 2) and - ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and - ((ylo_str != None) and (yhi_str != None))): - tokens[0] = ylo_str - tokens[1] = yhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 2) and - ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and - ((zlo_str != None) and (zhi_str != None))): - tokens[0] = zlo_str - tokens[1] = zhi_str - line = ' '.join(tokens) - elif ((len(tokens) >= 3) and - ((tokens[-3] == 'xy') and - (tokens[-2] == 'xz') and - (tokens[-1] == 'yz')) and - ((xy_str != None) and - (xz_str != None) and - (yz_str != None))): - tokens[0] = xy_str - tokens[1] = xz_str - tokens[2] = yz_str - line = ' '.join(tokens) - if (line in set(['Masses', 'Velocities', 'Atoms', - 'Bond Coeffs', 'Angle Coeffs', - 'Dihedral Coeffs', 'Improper Coeffs', - 'Bonds', 'Angles', 'Dihedrals', 'Impropers'])): - section = line - else: - if (section == 'Atoms'): - tokens = line.split() - atomid = tokens[0] - if atomid in coords: - # Loop over all of the vector degrees of - # freedom of the particle, excluding coords - # (for example: mu_x, mu_y, mu_z, - # or quat_i, quat_j, quat_k) - # In principle, depending on the atom_style, - # there could be multiple vectors per atom. - for I in range(0,len(data_settings.ii_vects)): - vxvyvz = vects[atomid][I] - i_vx = data_settings.ii_vects[I][0] - i_vy = data_settings.ii_vects[I][1] - i_vz = data_settings.ii_vects[I][2] - if ((i_vx >= len(tokens)) or - (i_vy >= len(tokens)) or - (i_vz >= len(tokens))): - raise InputError('Error(dump2data): Atom style incompatible with data file.\n' - ' Specify the atom_style using -atomstyle style.\n') - if ((vxvyvz == None) or - (type(vxvyvz) is not tuple)): - assert(data_settings.column_names[i_vx] not in dump_column_names) - raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"'+data_settings.column_names[i_vx]+'\"\n' - ' However there are no columns with this name in your DUMP file\n' - ' (or the column was not in the expected place).\n' - ' Hence, the atom styles in the dump and data files do not match.') - - # Replace the vector components with numbers - # from the dump file - tokens[i_vx] = vxvyvz[0] - tokens[i_vy] = vxvyvz[1] - tokens[i_vz] = vxvyvz[2] - - # Now loop over the coordinates of each atom. - #for I in range(0,len(data_settings.ii_coords)): - # xyz = coords[atomid][I] - # THIS LOOP IS SILLY. - # EACH ATOM ONLY HAS ONE SET OF X,Y,Z - # COORDINATES. COMMENTING OUT THIS LOOP: - # i_x = data_settings.ii_coords[I][0] - # i_y = data_settings.ii_coords[I][1] - # i_z = data_settings.ii_coords[I][2] - # USING THIS INSTEAD: - - xyz = coords[atomid] - i_x = data_settings.i_coords[0] - i_y = data_settings.i_coords[1] - i_z = data_settings.i_coords[2] - if ((i_x >= len(tokens)) or - (i_y >= len(tokens)) or - (i_z >= len(tokens))): - raise InputError('Error(dump2data): Atom style incompatible with data file.\n' - ' Specify the atom_style using -atomstyle style.\n') - # Replace the coordinates with coordinates from - # the dump file into tokens[i_x]... - tokens[i_x] = str(xyz[0]) - tokens[i_y] = str(xyz[1]) - tokens[i_z] = str(xyz[2]) - - # Are there there any integer coords - # (ix, iy, iz) in the dump file? - if coords_ixiyiz[atomid]: - assert(len(coords_ixiyiz[atomid]) == 3) - # Integer coords stored in the DATA file too? - if len(tokens)==(len(data_settings.column_names)+3): - # Then replace the last 3 columns of the - # line in the data file with: ix iy iz - tokens[-3] = coords_ixiyiz[atomid][0] - tokens[-2] = coords_ixiyiz[atomid][1] - tokens[-1] = coords_ixiyiz[atomid][2] - else: - if (not misc_settings.center_frame): - # Append them to the end of the line: - tokens.append(coords_ixiyiz[atomid][0]) - tokens.append(coords_ixiyiz[atomid][1]) - tokens.append(coords_ixiyiz[atomid][2]) - - # Now finally paste all the tokens together: - line = ' '.join(tokens) - - - elif (section == 'Velocities'): - tokens = line.split() - atomid = tokens[0] - if atomid in velocities: - - vxvyvz = velocities[atomid] - if len(tokens) < 4: - raise InputError('Error(dump2data): Not enough columns in the \"Velocities\" file.\n') - # Replace the coordinates with coordinates from - # the dump file into tokens[i_x]... - tokens[1] = str(vxvyvz[0]) - tokens[2] = str(vxvyvz[1]) - tokens[3] = str(vxvyvz[2]) - - # Now finally paste all the tokens together: - line = ' '.join(tokens) - - - out_file.write(line+'\n') - - - - - - - - - - - - - - - -if __name__ == "__main__": - - g_program_name = 'dump2data.py' - g_date_str = '2013-10-30' - g_version_str = 'v0.43' - - ####### Main Code Below: ####### - sys.stderr.write(g_program_name+' '+g_version_str+' '+g_date_str+' ') - #if sys.version < '3': - # sys.stderr.write(' (python version < 3)\n') - #else: - sys.stderr.write('\n') - - try: - data_settings = DataSettings() - misc_settings = MiscSettings() - warning_strings = [] - ParseArgs(sys.argv, - misc_settings, - data_settings, - warning_strings) - - # Open the lammps dump file (trajectory file) - # Skip to the line containing the correct frame/timestep. - # (this is the last frame by default). - # Read the "BOX BOUNDS" and the "ATOMS" sections. - # Store the x,y,z coordinates in the "coords" associative array - # (indexed by atom id, which could be non-numeric in general). - - section = '' - - #coords = defaultdict(list) - #coords_ixiyiz = defaultdict(list) - #vects = defaultdict(list) - #xlo_str = xhi_str = ylo_str = yhi_str = zlo_str = zhi_str = None - #xy_str = xz_str = yz_str = None - #natoms = -1 - #timestep_str = '' - - frame_coords = defaultdict(list) - frame_coords_ixiyiz = defaultdict(list) - frame_vects = defaultdict(list) - frame_velocities = defaultdict(list) - frame_xlo_str = frame_xhi_str = None - frame_ylo_str = frame_yhi_str = None - frame_zlo_str = frame_zhi_str = None - frame_xy_str = frame_xz_str = frame_yz_str = None - frame_natoms = -1 - frame_timestep_str = '' - i_atomid = i_atomtype = i_molid = -1 - i_x = i_y = i_z = i_xu = i_yu = i_zu = -1 - i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1 - - dump_column_names = [] - - #num_frames_in = -1 - num_frames_out = 0 - finished_reading_frame = False - read_last_frame = False - - #in_coord_file = open('traj_nvt.lammpstrj','r') - #in_coord_file = open('deleteme.lammpstrj','r') - in_coord_file = sys.stdin - - while True: - - line = in_coord_file.readline() - if line == '': # if EOF - if len(frame_coords) > 0: - finished_reading_frame = True - read_last_frame = True - - line = line.strip() - if (line.find('ITEM:') == 0): - section = line - if (section.find('ITEM: ATOMS ') == 0): - dump_column_names = line[12:].split() - i_atomid, i_atomtype, i_molid = \ - ColNames2AidAtypeMolid(dump_column_names) - #ii_coords = ColNames2Coords(dump_column_names) - - if 'x' in dump_column_names: - i_x = dump_column_names.index('x') - elif 'xu' in dump_column_names: - i_xu = dump_column_names.index('xu') - elif 'xs' in dump_column_names: - i_xs = dump_column_names.index('xs') - elif 'xsu' in dump_column_names: - i_xsu = dump_column_names.index('xsu') - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n'+ - ' (excerpt below)\n' + line) - - if 'y' in dump_column_names: - i_y = dump_column_names.index('y') - elif 'yu' in dump_column_names: - i_yu = dump_column_names.index('yu') - elif 'ys' in dump_column_names: - i_ys = dump_column_names.index('ys') - elif 'ysu' in dump_column_names: - i_ysu = dump_column_names.index('ysu') - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n'+ - ' (excerpt below)\n' + line) - - if 'z' in dump_column_names: - i_z = dump_column_names.index('z') - elif 'zu' in dump_column_names: - i_zu = dump_column_names.index('zu') - elif 'zs' in dump_column_names: - i_zs = dump_column_names.index('zs') - elif 'zsu' in dump_column_names: - i_zsu = dump_column_names.index('zsu') - else: - raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n'+ - ' (excerpt below)\n' + line) - - - - - - ii_vects = ColNames2Vects(dump_column_names) - if (len(ii_vects) != len(data_settings.ii_vects)): - raise InputError('Error(dump2data): atom styles in data and dump files differ.\n' - ' Some needed columns from the atom_styles are missing in the dump file.') - - i_ix = i_iy = i_iz = -1 - if 'ix' in dump_column_names: - i_ix = dump_column_names.index('ix') - if 'iy' in dump_column_names: - i_iy = dump_column_names.index('iy') - if 'iz' in dump_column_names: - i_iz = dump_column_names.index('iz') - - - i_vx = i_vy = i_vz = -1 - if 'vx' in dump_column_names: - i_vx = dump_column_names.index('vx') - if 'vy' in dump_column_names: - i_vy = dump_column_names.index('vy') - if 'vz' in dump_column_names: - i_vz = dump_column_names.index('vz') - - - elif (section.find('ITEM: BOX BOUNDS') == 0): - avec=[1.0, 0.0, 0.0] - bvec=[0.0, 1.0, 0.0] - cvec=[0.0, 0.0, 1.0] - - elif (section.find('ITEM: TIMESTEP') == 0): - if len(frame_coords) > 0: - finished_reading_frame = True - - elif ((len(line) > 0) and (line[0] != '#')): - if (section.find('ITEM: TIMESTEP') == 0): - finished_reading_frame = False - frame_timestep_str = line - frame_coords = defaultdict(list) - frame_coords_ixiyiz = defaultdict(list) - frame_vects = defaultdict(list) - frame_velocities = defaultdict(list) - frame_xlo_str = frame_xhi_str = None - frame_ylo_str = frame_yhi_str = None - frame_zlo_str = frame_zhi_str = None - frame_xy_str = frame_xz_str = frame_yz_str = None - - elif (section == 'ITEM: NUMBER OF ATOMS'): - frame_natoms = int(line) - - elif (section.find('ITEM: BOX BOUNDS') == 0): - is_triclinic = (section.find('xy xz yz') == 0) - - tokens = line.split() - if not frame_xlo_str: - assert(not frame_xhi_str) - frame_xlo_str = tokens[0] - frame_xhi_str = tokens[1] - avec[0] = float(frame_xhi_str) - float(frame_xlo_str) - if (is_triclinic and (len(tokens) > 2)): - frame_xy_str = tokens[2] - bvec[0] = float(frame_xy_str) - #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12 - #sys.stderr.write('avec='+str(avec)+'\n') - - elif not frame_ylo_str: - assert(not frame_yhi_str) - frame_ylo_str = tokens[0] - frame_yhi_str = tokens[1] - bvec[1] = float(frame_yhi_str) - float(frame_ylo_str) - if (is_triclinic and (len(tokens) > 2)): - frame_xz_str = tokens[2] - cvec[0] = float(frame_xz_str) - #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12 - #sys.stderr.write('bvec='+str(bvec)+'\n') - - elif not frame_zlo_str: - assert(not frame_zhi_str) - frame_zlo_str = tokens[0] - frame_zhi_str = tokens[1] - cvec = [0.0, 0.0, float(frame_zhi_str) - float(frame_zlo_str)] - if (is_triclinic and (len(tokens) > 2)): - frame_yz_str = tokens[2] - cvec[1] = float(frame_yz_str) - #See http://lammps.sandia.gov/doc/Section_howto.html#howto_12 - #sys.stderr.write('cvec='+str(cvec)+'\n') - - elif (section.find('ITEM: ATOMS') == 0): - tokens = line.split() - atomid = tokens[i_atomid] - - if ((i_x != -1) and (i_y != -1) and (i_z != -1)): - x = float(tokens[i_x]) #i_x determined above - y = float(tokens[i_y]) - z = float(tokens[i_z]) - - elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)): - x = float(tokens[i_xu]) #i_x determined above - y = float(tokens[i_yu]) - z = float(tokens[i_zu]) - - elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)): - xs = float(tokens[i_xs]) #i_xs determined above - ys = float(tokens[i_ys]) - zs = float(tokens[i_zs]) - - x = float(xlo_str) + xs*avec[0] + ys*bvec[0] + zs*cvec[0] - y = float(ylo_str) + xs*avec[1] + ys*bvec[1] + zs*cvec[1] - z = float(zlo_str) + xs*avec[2] + ys*bvec[2] + zs*cvec[2] - - # avec, bvec, cvec described here: - #http://lammps.sandia.gov/doc/Section_howto.html#howto_12 - - elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)): - xsu = float(tokens[i_xsu]) #i_xs determined above - ysu = float(tokens[i_ysu]) - zsu = float(tokens[i_zsu]) - - x = float(xlo_str) + xsu*avec[0] + ysu*bvec[0] + zsu*cvec[0] - y = float(ylo_str) + xsu*avec[1] + ysu*bvec[1] + zsu*cvec[1] - z = float(zlo_str) + xsu*avec[2] + ysu*bvec[2] + zsu*cvec[2] - - # Now deal with ix, iy, iz - if i_ix != -1: - ix = int(tokens[i_ix]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('ix = '+str(ix)+', avec='+str(avec)+'\n') - x += ix*avec[0] - y += ix*avec[1] - z += ix*avec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - else: - frame_coords_ixiyiz[atomid][0] = str(ix) - - if i_iy != -1: - iy = int(tokens[i_iy]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('iy = '+str(iy)+', bvec='+str(bvec)+'\n') - x += iy*bvec[0] - y += iy*bvec[1] - z += iy*bvec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - else: - frame_coords_ixiyiz[atomid][1] = str(iy) - - if i_iz != -1: - iz = int(tokens[i_iz]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('iz = '+str(iz)+', cvec='+str(cvec)+'\n') - x += iz*cvec[0] - y += iz*cvec[1] - z += iz*cvec[2] - else: - if atomid not in frame_coords_ixiyiz: - frame_coords_ixiyiz[atomid] = ["0", "0", "0"] - else: - frame_coords_ixiyiz[atomid][2] = str(iz) - - #frame_coords[atomid] = [str(x), str(y), str(z)] - frame_coords[atomid] = [x, y, z] - - vx = 0.0 - vy = 0.0 - vz = 0.0 - if i_vx != -1: - vx = float(tokens[i_vx]) - if i_vy != -1: - vy = float(tokens[i_vy]) - if i_vz != -1: - vz = float(tokens[i_vz]) - - frame_velocities[atomid] = [vx, vy, vz] - - # Ugly detail: - # There can be multiple "vects" associated with each atom - # (for example, dipole moments, ellipsoid directions, etc..) - - if atomid not in frame_vects: - frame_vects[atomid] = [None for I in range(0,len(ii_vects))] - - for I in range(0, len(ii_vects)): - i_vx = ii_vects[I][0] - i_vy = ii_vects[I][1] - i_vz = ii_vects[I][2] - vx_str = tokens[i_vx] - vy_str = tokens[i_vy] - vz_str = tokens[i_vz] - - # Now the annoying part: - # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)? - # The columns could be listed in a different order - # in the data file and in the dump file. - # Figure out which vector it is in the data file (stored - # in the integer "I_data") so that column names match. - name_vx = dump_column_names[i_vx] - name_vy = dump_column_names[i_vy] - name_vz = dump_column_names[i_vz] - i_vx_data = 0 - I_data = -1 - # This code is ugly and inneficient. - # I never want to touch this code again. (Hope it works) - while i_vx_data < len(data_settings.column_names): - if name_vx == data_settings.column_names[i_vx_data]: - I_data = 0 - while I_data < len(data_settings.ii_vects): - if ii_vects[I] == data_settings.ii_vects[I_data]: - break - I_data += 1 - - if (0= - # float(misc_settings.timestep_str)): - # num_frames_in = 1 - # if not misc_settings.multi: - # read_last_frame = True - # else: - # num_frames_in = 1 - - - - # Should we write out the coordinates in this frame? - write_this_frame = False - - if misc_settings.multi: - - write_this_frame = True - if (misc_settings.tstart and - (int(frame_timestep_str) < misc_settings.tstart)): - write_this_frame = False - if (misc_settings.tstop and - (int(frame_timestep_str) > misc_settings.tstop)): - write_this_frame = False - read_last_frame = True - - if misc_settings.tstart: - tstart = misc_settings.tstart - else: - tstart = 0 - - if ((int(frame_timestep_str) - tstart) - % - misc_settings.skip_interval) != 0: - write_this_frame = False - - else: - if misc_settings.last_frame: - if read_last_frame: - write_this_frame = True - else: - assert(misc_settings.timestep_str) - if (int(frame_timestep_str) >= - int(misc_settings.timestep_str)): - write_this_frame = True - read_last_frame = True - - - if write_this_frame: - - num_frames_out += 1 - - sys.stderr.write(' (writing frame '+str(num_frames_out)+ - ' at timestep '+frame_timestep_str+')\n') - - - # Print the frame - # First check which format to output the data: - if misc_settings.output_format == 'raw': - # Print out the coordinates in simple 3-column text format - for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)): - if misc_settings.scale == None: - sys.stdout.write(str(xyz[0])+' '+str(xyz[1])+' '+str(xyz[2])+'\n') - else: - # Only convert to float and back if misc_settings.scale != None - sys.stdout.write(str(misc_settings.scale*float(xyz[0]))+' '+ - str(misc_settings.scale*float(xyz[1]))+' '+ - str(misc_settings.scale*float(xyz[2]))+'\n') - sys.stdout.write('\n') - - elif misc_settings.output_format == 'xyz': - # Print out the coordinates in simple 3-column text format - sys.stdout.write(str(len(frame_coords))+'\n') - descr_str = 'LAMMPS data from timestep '+frame_timestep_str - sys.stdout.write(descr_str+'\n') - for atomid, xyz in iter(sorted(frame_coords.items(), key=GetIntAtomID)): - if misc_settings.scale == None: - sys.stdout.write(str(atomid)+' '+ - str(xyz[0])+' '+ - str(xyz[1])+' '+ - str(xyz[2])+'\n') - else: - # Only convert to float and back if misc_settings.scale != None - sys.stdout.write(str(atomid)+' '+ - str(misc_settings.scale*float(xyz[0]))+' '+ - str(misc_settings.scale*float(xyz[1]))+' '+ - str(misc_settings.scale*float(xyz[2]))+'\n') - - else: - # Parse the DATA file specified by the user - # and replace appropriate lines or fields with - # the corresponding text from the DUMP file. - descr_str = 'LAMMPS data from timestep '+frame_timestep_str - if misc_settings.multi and (misc_settings.output_format == 'data'): - out_file_name = data_settings.file_name + '.'\ - + str(num_frames_out) - sys.stderr.write(' (creating file \"'+out_file_name+'\")\n') - out_file = open(out_file_name, 'w') - else: - out_file = sys.stdout - - WriteFrameToData(out_file, - descr_str, - misc_settings, - data_settings, - frame_natoms, - frame_coords, - frame_coords_ixiyiz, - frame_vects, - frame_velocities, - frame_xlo_str, frame_xhi_str, - frame_ylo_str, frame_yhi_str, - frame_zlo_str, frame_zhi_str, - frame_xy_str, frame_xz_str, frame_yz_str) - - #if misc_settings.multi: - # out_file.close() - - - #if num_frames_in >= 0: - # num_frames_in += 1 - - - if read_last_frame: - exit(0) - - - for warning_str in warning_strings: - sys.stderr.write(warning_str+'\n') - - - - except (ValueError, InputError) as err: - sys.stderr.write('\n'+str(err)+'\n') - sys.exit(-1) - diff --git a/tools/moltemplate/src/extract_lammps_data.py b/tools/moltemplate/src/extract_lammps_data.py deleted file mode 100755 index 4fe3ec743d..0000000000 --- a/tools/moltemplate/src/extract_lammps_data.py +++ /dev/null @@ -1,119 +0,0 @@ -#!/usr/bin/env python - -lammps_data_sections = set(['Atoms', - 'Masses', - 'Bonds', - 'Bond Coeffs', - 'Angles', - 'Angle Coeffs', - 'Dihedrals', - 'Dihedral Coeffs', - 'Impropers', - 'Improper Coeffs', - 'BondBond Coeffs', # class2 angles - 'BondAngle Coeffs', # class2 angles - 'MiddleBondTorsion Coeffs', # class2 dihedrals - 'EndBondTorsion Coeffs', # class2 dihedrals - 'AngleTorsion Coeffs', # class2 dihedrals - 'AngleAngleTorsion Coeffs', # class2 dihedrals - 'BondBond13 Coeffs', # class2 dihedrals - 'AngleAngle Coeffs', # class2 impropers - 'Angles By Type', # new. not standard LAMMPS - 'Dihedrals By Type',# new. not standard LAMMPS - 'Angles By Type']) # new. not standard LAMMPS - - -def DeleteComments(string, - escape='\\', - comment_char='#'): - escaped_state = False - for i in range(0,len(string)): - if string[i] in escape: - if escaped_state: - escaped_state = False - else: - escaped_state = True - elif string[i] == comment_char: - if not escaped_state: - return string[0:i] - return string - - - -def ExtractDataSection(f, - section_name, - comment_char = '#', - include_section_name = False, - return_line_nums = False): - - inside_section = False - if section_name in ('header','Header'): #"Header" section includes beginning - inside_section = True - - nonblank_encountered = False - nonheader_encountered = False - - i = 0 - for line_orig in f: - return_this_line = False - line = DeleteComments(line_orig).strip() - if line in lammps_data_sections: - nonheader_encountered = True - if section_name in ('header', 'Header'): - # The "header" section includes all lines at the beginning of the - # before any other section is encountered. - if nonheader_encountered: - return_this_line = False - else: - return_this_line = True - elif line == section_name: - inside_section = True - nonblank_encountered = False - if include_section_name: - return_this_line = True - # A block of blank lines (which dont immediately follow - # the section_name) signal the end of a section: - elif len(line) == 0: - if inside_section and include_section_name: - return_this_line = True - if nonblank_encountered: - inside_section = False - elif line[0] != comment_char: - if inside_section: - nonblank_encountered = True - return_this_line = True - - if return_this_line: - if return_line_nums: - yield i - else: - yield line_orig - - i += 1 - - - -if __name__ == "__main__": - - import sys - lines = sys.stdin.readlines() - exclude_sections = False - if sys.argv[1] == '-n': - exclude_sections = True - del sys.argv[1] - - if not exclude_sections: - for section_name in sys.argv[1:]: - for line in ExtractDataSection(lines, section_name): - sys.stdout.write(line) - else: - line_nums_exclude = set([]) - for section_name in sys.argv[1:]: - for line_num in ExtractDataSection(lines, - section_name, - include_section_name=True, - return_line_nums=True): - line_nums_exclude.add(line_num) - for i in range(0, len(lines)): - if i not in line_nums_exclude: - sys.stdout.write(lines[i]) diff --git a/tools/moltemplate/src/ltemplify.py b/tools/moltemplate/src/ltemplify.py deleted file mode 100755 index a71af2598d..0000000000 --- a/tools/moltemplate/src/ltemplify.py +++ /dev/null @@ -1,2236 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2012, Regents of the University of California -# All rights reserved. - -""" -ltemplify.py - -The "ltemplify.py" script can be used to convert existing LAMMPS -input script and data files into a single .lt file -(which includes both topology and force-field information - for a single molecule in your system). - -Example: - - ltemplify.py -name Mol file.in file.data > mol.lt - -This creates a template for a new type of molecule (named "Mol"), -consisting of all the atoms in the lammps files you included, -and saves this data in a single ttree file ("mol.lt"). -This file can be used with moltemplate (ttree) to -define large systems containing this molecule. - -""" - -import sys -from ttree_lex import * -from lttree_styles import * - - - -def Intify(s): - if s.isdigit(): - return int(s) - elif s[0:2] == 'id': - return int(s[2:]) - elif s[0:4] == 'type': - return int(s[4:]) - else: - return s - -def StringToInterval(sel_str, slice_delim='*'): - i_slice = sel_str.find(slice_delim) - - if i_slice == -1: - if sel_str.isdigit(): - a = int(sel_str) - b = int(sel_str) - else: - a = sel_str - b = sel_str - - else: - a = sel_str[:i_slice] - b = sel_str[i_slice+len(slice_delim):] - - if (((len(a)>0) and (not a.isdigit())) or - ((len(b)>0) and (not b.isdigit()))): - raise InputError('Error: invalid selection string \"'+ - sel_str+'\"\n') - if (len(a) > 0): - a = int(a) - else: - a = None - - if (len(b) > 0): - b = int(b) - else: - b = None - - return a,b - - -# Selections are simply lists of 2-tuples (pairs) - -def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '): - - """ - This function converts a string such as "1*4 6 9*12" into - a list of tuples, for example: [(1,4), (6,6), (9,12)] - In general, the of intervals has the form: - [(a1,b1), (a2,b2), (a3,b3), ... ] - - An atom is considered to belong to this selection - if it happens to lie within the closed interval [a,b] - for any pair of a,b values in the list of intervals. - If for a given pair a,b, either a or b is "None", then that a or b - value is not used to disqualify membership in the interval. - (Similar to -infinity or +infinity. In other words if a is set to None, - then to belong to the interval it is enough to be less than b.) - - """ - selection_list = [] - #tokens = sel_str.split(or_delim) <-- Not what we want when len(or_delim)>1 - tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False) - for token in tokens: - token = token.strip() - (a,b) = StringToInterval(token, slice_delim) - selection_list.append((a, b)) - - return selection_list - - -def IntervalListToMinMax(interval_list): - min_a = None - max_b = None - for (a,b) in interval_list: - if ((not (type(a) is int)) or (not (type(b) is int))): - return None,None #only integer min/max makes sense. otherwise skip - - if (min_a == None) or (a < min_a): - min_a = a - if (max_b == None) or (b > max_b): - max_b = b - return min_a, max_b - - -def BelongsToSel(i, sel): - if (i == None) or (sel == None) or (len(sel) == 0): - # If the user has not specified a selection for this category, - # then by default all objects are accepted - return True - - elif (type(i) is str): - if i.isdigit(): - i = int(i) - else: - return True - - belongs = False - for interval in sel: - assert(len(interval) == 2) - if interval[0]: - if i >= interval[0]: - if (interval[1] == None) or (i <= interval[1]): - belongs = True - break - elif interval[1]: - if i <= interval[1]: - belongs = True - break - else: - # In that case, the user entered something like "*" - # which covers all possible numbers - belongs = True - break - - return belongs - - - -try: - - g_program_name = __file__.split('/')[-1] # = 'ltemplify.py' - g_version_str = '0.36' - g_date_str = '2013-8-22' - sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n') - - non_empty_output = False - no_warnings = True - indent = 2 - cindent = 0 - atomid_selection = [] - atomtype_selection = [] - molid_selection = [] - mol_name = '' - - min_sel_atomid = None - min_sel_atomtype = None - min_sel_bondid = None - min_sel_bondtype = None - min_sel_angleid = None - min_sel_angletype = None - min_sel_dihedralid = None - min_sel_dihedraltype = None - min_sel_improperid = None - min_sel_impropertype = None - - max_sel_atomid = None - max_sel_atomtype = None - max_sel_bondid = None - max_sel_bondtype = None - max_sel_angleid = None - max_sel_angletype = None - max_sel_dihedralid = None - max_sel_dihedraltype = None - max_sel_improperid = None - max_sel_impropertype = None - - needed_atomids = set([]) - needed_atomtypes = set([]) - needed_bondids = set([]) - needed_bondtypes = set([]) - needed_angleids = set([]) - needed_angletypes = set([]) - needed_dihedralids = set([]) - needed_dihedraltypes = set([]) - needed_improperids = set([]) - needed_impropertypes = set([]) - - min_needed_atomtype = None - max_needed_atomtype = None - min_needed_bondtype = None - max_needed_bondtype = None - min_needed_angletype = None - max_needed_angletype = None - min_needed_dihedraltype = None - max_needed_dihedraltype = None - min_needed_impropertype = None - max_needed_impropertype = None - - - # To process the selections, we need to know the atom style: - atom_style_undefined = True - - i_atomid = None - i_atomtype = None - i_molid = None - - l_in_init = [] - l_in_settings = [] - l_in_masses = [] - l_in_pair_coeffs = [] - l_in_bond_coeffs = [] - l_in_angle_coeffs = [] - l_in_dihedral_coeffs = [] - l_in_improper_coeffs = [] - l_data_masses = [] - l_data_bond_coeffs = [] - l_data_angle_coeffs = [] - l_data_dihedral_coeffs = [] - l_data_improper_coeffs = [] - l_data_pair_coeffs = [] - l_data_atoms = [] - l_data_velocities = [] - l_data_bonds = [] - l_data_angles = [] - l_data_dihedrals = [] - l_data_impropers = [] - - # class2 force fields - l_data_bondbond_coeffs = [] - l_data_bondangle_coeffs = [] - l_data_middlebondtorsion_coeffs = [] - l_data_endbondtorsion_coeffs = [] - l_data_angletorsion_coeffs = [] - l_data_angleangletorsion_coeffs = [] - l_data_bondbond13_coeffs = [] - l_data_angleangle_coeffs = [] - - # non-point-like particles: - l_data_ellipsoids = [] - l_data_lines = [] - l_data_triangles = [] - - # automatic generation of bonded interactions by type: - l_data_angles_by_type = [] - l_data_dihedrals_by_type = [] - l_data_impropers_by_type = [] - - atoms_already_read = False - some_pair_coeffs_read = False - complained_atom_style_mismatch = False - infer_types_from_comments = False - - - argv = sys.argv - - i = 1 - - while i < len(argv): - - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - - if argv[i] == '-columns': - if i+1 >= len(argv): - raise InputError('Error: the \"'+argv[i]+'\" argument should be followed by a quoted\n' - ' string which contains a space-delimited list of the names of\n' - ' of columns in the \"Atoms\" section of the LAMMPS data file.\n' - ' If the list contains the symbols:\n' - ' \"atom-ID\" or \"atomid\", they are interpreted\n' - ' as unique atom ID numbers, and columns named\n' - ' \"atom-type\" or \"atomtype\" are interpreted\n' - ' as atom types. Finally, columns named\n' - ' \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n' - ' are interpreted as unique molecule id numbers.\n' - 'Example:\n' - ' '+argv[i]+' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n' - ' defines a custom atom_style containing the properties\n' - ' atom-ID atom-type q polarizability molecule-ID x y z\n' - ' Make sure you enclose the entire list in quotes.\n'); - column_names = argv[i+1].strip('\"\'').strip().split() - del(argv[i:i+2]) - - elif (argv[i] == '-ignore-comments'): - infer_types_from_comments = False - del(argv[i:i+1]) - - elif (argv[i] == '-infer-comments'): - infer_types_from_comments = True - del(argv[i:i+1]) - - elif ((argv[i] == '-name') or - (argv[i] == '-molname') or - (argv[i] == '-molecule-name') or - (argv[i] == '-molecule_name')): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by a a molecule type name.\n') - cindent = 2 - indent += cindent - mol_name = argv[i+1] - del(argv[i:i+2]) - - elif ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom_style') or - (argv[i].lower() == '-atom-style')): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by a an atom_style name.\n' - ' (or single quoted string which includes a space-separated\n' - ' list of column names).\n') - atom_style_undefined = False - column_names = AtomStyle2ColNames(argv[i+1]) - if (argv[i+1].strip().split()[0] in g_style_map): - l_in_init.append((' '*indent) + 'atom_style ' + argv[i+1] + '\n') - sys.stderr.write('\n \"Atoms\" column format:\n') - sys.stderr.write(' '+(' '.join(column_names))+'\n') - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - if i_molid: - sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n') - else: - sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n') - del(argv[i:i+2]) - - elif ((argv[i].lower() == '-id') or - #(argv[i].lower() == '-a') or - #(argv[i].lower() == '-atoms') or - (argv[i].lower() == '-atomid') or - #(argv[i].lower() == '-atomids') or - (argv[i].lower() == '-atom-id') - #(argv[i].lower() == '-atom-ids') or - #(argv[i].lower() == '-$atom') or - #(argv[i].lower() == '-$atoms') - ): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers\n' - ' (or strings). These identify the group of atoms you want to\n' - ' to include in the template you are creating.\n') - atomid_selection += LammpsSelectToIntervals(argv[i+1]) - min_sel_atomid, max_sel_atomid = IntervalListToMinMax(atomid_selection) - del(argv[i:i+2]) - elif ((argv[i].lower() == '-type') or - #(argv[i].lower() == '-t') or - (argv[i].lower() == '-atomtype') or - (argv[i].lower() == '-atom-type') - #(argv[i].lower() == '-atomtypes') or - #(argv[i].lower() == '-atom-types') or - #(argv[i].lower() == '-@atom') or - #(argv[i].lower() == '-@atoms') or - #(argv[i].lower() == '-@atomtype') or - #(argv[i].lower() == '-@atomtypes') - ): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by a list of integers.\n' - ' (or strings). These identify the group of atom types you want to\n' - ' to include in the template you are creating.\n') - atomtype_selection += LammpsSelectToIntervals(argv[i+1]) - min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax(atomtype_selection) - del(argv[i:i+2]) - elif ((argv[i].lower() == '-mol') or - #(argv[i].lower() == '-m') or - (argv[i].lower() == '-molid') or - #(argv[i].lower() == '-molids') or - (argv[i].lower() == '-mol-id') or - #(argv[i].lower() == '-mol-ids') or - #(argv[i].lower() == '-molecule') or - (argv[i].lower() == '-moleculeid') or - (argv[i].lower() == '-molecule-id') - #(argv[i].lower() == '-molecules') or - #(argv[i].lower() == '-molecule-ids') or - #(argv[i].lower() == '-$mol') or - #(argv[i].lower() == '-$molecule') - ): - if i+1 >= len(argv): - sys.stderr.write('Error: '+argv[i]+' flag should be followed by a list of integers.\n' - ' (or strings). These identify the group of molecules you want to\n' - ' include in the template you are creating.\n') - molid_selection += LammpsSelectToIntervals(argv[i+1]) - del(argv[i:i+2]) - else: - i += 1 - - - # atom type names - atomtypes_name2int = {} - atomtypes_int2name = {} - #atomids_name2int = {} not needed - atomids_int2name = {} - atomids_by_type = {} - - - if atom_style_undefined: - # The default atom_style is "full" - column_names = AtomStyle2ColNames('full') - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - #--------------------------------------------------------- - #-- The remaining arguments are files that the user wants - #-- us to read and convert. It is typical to have - #-- multiple input files, because LAMMPS users often - #-- store their force field parameters in either the LAMMPS - #-- data files and input script files, or both. - #-- We want to search all of the LAMMPS input files in - #-- order to make sure we extracted all the force field - #-- parameters (coeff commands). - #--------------------------------------------------------- - - for i_arg in range(1,len(argv)): - fname = argv[i_arg] - try: - lammps_file = open(fname, 'r') - except IOError: - raise InputError('Error: unrecognized argument (\"'+fname+'\"),\n' - ' OR unable to open file:\n' - '\n' - ' \"'+fname+'\"\n' - ' for reading.\n' - '\n' - ' (If you were not trying to open a file with this name,\n' - ' then there is a problem in your argument list.)\n') - - sys.stderr.write('reading file \"'+fname+'\"\n') - - atomid2type = {} - atomid2mol = {} - data_file_header_names = set(['LAMMPS Description', - 'Atoms', 'Masses', 'Velocities', 'Bonds', - 'Angles', 'Dihedrals', 'Impropers', - 'Pair Coeffs', - 'Bond Coeffs', 'Angle Coeffs', - 'Dihedral Coeffs', 'Improper Coeffs', - #class2 force fields: - 'BondBond Coeffs', 'BondAngle Coeffs', - 'MiddleBondTorsion Coeffs', 'EndBondTorsion Coeffs', - 'AngleTorsion Coeffs', 'AngleAngleTorsion Coeffs', - 'BondBond13 Coeffs', - 'AngleAngle Coeffs', - # non-point-like particles: - 'Ellipsoids', 'Triangles', 'Lines', - #specifying bonded interactions by type: - 'Angles By Type', 'Dihedrals By Type', 'Impropers By Type' - ]) - - lex=LineLex(lammps_file, fname) - lex.source_triggers = set(['include','import']) - # set up lex to accept most characters in file names: - lex.wordterminators = '(){}' + lex.whitespace - # set up lex to understand the "include" statement: - lex.source = 'include' - lex.escape = '\\' - - while lex: - infile = lex.infile - lineno = lex.lineno - line = lex.ReadLine() - if (lex.infile != infile): - infile = lex.infile - lineno = lex.lineno - - #sys.stderr.write(' processing \"'+line.strip()+'\", (\"'+infile+'\":'+str(lineno)+')\n') - - if line == '': - break - - tokens = line.strip().split() - if (len(tokens) > 0): - if ((tokens[0] == 'atom_style') and - atom_style_undefined): - - sys.stderr.write(' Atom Style found. Processing: \"'+line.strip()+'\"\n') - if atoms_already_read: - raise InputError('Error: The file containing the \"atom_style\" command must\n' - ' come before the data file in the argument list.\n' - ' (The templify program needs to know the atom style before reading\n' - ' the data file. Either change the order of arguments so that the\n' - ' LAMMPS input script file is processed before the data file, or use\n' - ' the \"-atom_style\" command line argument to specify the atom_style.)\n') - - column_names = AtomStyle2ColNames(line.split()[1]) - i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) - - sys.stderr.write('\n \"Atoms\" column format:\n') - sys.stderr.write(' '+(' '.join(column_names))+'\n') - if i_molid: - sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+', i_molid='+str(i_molid+1)+')\n\n') - else: - sys.stderr.write(' (i_atomid='+str(i_atomid+1)+', i_atomtype='+str(i_atomtype+1)+')\n\n') - l_in_init.append((' '*indent)+line.lstrip()) - - elif (tokens[0] in set(['units', - 'angle_style', - 'bond_style', - 'dihedral_style', - 'impoper_style', - 'min_style', - 'pair_style', - 'pair_modify', - 'special_bonds', - 'kspace_style', - 'kspace_modify'])): - l_in_init.append((' '*indent)+line.lstrip()) - - #if (line.strip() == 'LAMMPS Description'): - # sys.stderr.write(' reading \"'+line.strip()+'\"\n') - # # skip over this section - # while lex: - # line = lex.ReadLine() - # if line.strip() in data_file_header_names: - # lex.push_raw_text(line) # <- Save line for later - # break - - elif (line.strip() == 'Atoms'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - atoms_already_read = True - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if ((len(tokens) <= i_atomid) or - (len(tokens) <= i_atomtype) or - ((i_molid != None) and - (len(tokens) <= i_molid))): - raise InputError('Error: The number of columns in the \"Atoms\" section does\n' - ' not match the atom_style (see column name list above).\n') - elif ((len(tokens) != len(column_names)) and - (not complained_atom_style_mismatch)): - complained_atom_style_mismatch = True - sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n' - ' not match the atom_style (see column name list above).\n') - # this is not a very serious warning. - #no_warnings = False <--no need. commenting out - - - atomid = Intify(tokens[i_atomid]) - atomtype = Intify(tokens[i_atomtype]) - - molid = None - if i_molid: - molid = Intify(tokens[i_molid]) - - atomid2type[atomid] = atomtype - if i_molid: - atomid2mol[atomid] = molid - - - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - - tokens[i_atomid] = '$atom:id'+tokens[i_atomid] - #tokens[i_atomid] = '$atom:'+atomids_int2name[atomid] - # fill atomtype_int2str[] with a default name (change later): - #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype] - atomtype = int(tokens[i_atomtype]) - atomtype_name = 'type'+tokens[i_atomtype] - atomtypes_int2name[atomtype] = atomtype_name - tokens[i_atomtype] = '@atom:'+atomtype_name - - # I can't use atomids_int2names or atomtypes_int2names yet - # because they probably have not been defined yet. - # (Instead assign these names in a later pass.) - - if i_molid: - tokens[i_molid] = '$mol:id'+tokens[i_molid] - l_data_atoms.append((' '*indent)+(' '.join(tokens)+'\n')) - needed_atomids.add(atomid) - needed_atomtypes.add(int(atomtype)) - - for atomtype in needed_atomtypes: - if type(atomtype) is int: - if ((min_needed_atomtype == None) or - (min_needed_atomtype > atomtype)): - min_needed_atomtype = atomtype - if ((max_needed_atomtype == None) or - (max_needed_atomtype < atomtype)): - max_needed_atomtype = atomtype - - - elif (line.strip() == 'Masses'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - # Read the next line of text but don't skip comments - comment_char_backup = lex.commenters - lex.commenters = '' - line_orig = lex.ReadLine() - lex.commenters = comment_char_backup - - comment_text = '' - ic = line_orig.find('#') - line = line_orig[:ic] - if ic != -1: - comment_text = line_orig[ic+1:].strip() - - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - - tokens = line.strip().split() - if len(tokens) > 0: - atomtype = Intify(tokens[0]) - atomtype_name = str(atomtype) - - if comment_text != '': - comment_tokens = comment_text.split() - # Assume the first word after the # is the atom type name - atomtype_name = comment_tokens[0] - - if BelongsToSel(atomtype, atomtype_selection): - #tokens[0] = '@atom:type'+tokens[0] - l_data_masses.append((' '*indent)+(' '.join(tokens)+'\n')) - # infer atom type names from comment strings? - if infer_types_from_comments: - if atomtype_name in atomtypes_name2int: - raise InputError('Error: duplicate atom type names in mass section: \"'+atomtype_name+'\"\n' - ' (By default '+g_program_name+' attempts to infer atom type names from\n' - ' comments which appear in the \"Masses\" section of your data file.)\n' - ' You can avoid this error by adding the \"-ignore-comments\" argument.\n') - atomtypes_name2int[atomtype_name] = atomtype - atomtypes_int2name[atomtype] = atomtype_name - else: - atomtypes_int2name[atomtype] = 'type'+str(atomtype) - - - elif (line.strip() == 'Velocities'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - #tokens[0] = '$atom:id'+tokens[0] - tokens[0] = '$atom:'+atomids_int2name[atomid] - l_data_velocities.append((' '*indent)+(' '.join(tokens)+'\n')) - - # non-point-like-particles: - elif (line.strip() == 'Ellipsoids'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - #tokens[0] = '$atom:id'+tokens[0] - tokens[0] = '$atom:'+atomids_int2name[atomid] - l_data_ellipsoids.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (line.strip() == 'Lines'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - #tokens[0] = '$atom:id'+tokens[0] - tokens[0] = '$atom:'+atomids_int2name[atomid] - l_data_lines.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (line.strip() == 'Triangles'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - atomid = Intify(tokens[0]) - atomtype = None - if atomid in atomid2type: - atomtype = atomid2type[atomid] - moldid = None - if atomid in atomid2mol: - molid = atomid2mol[atomid] - if (BelongsToSel(atomid, atomid_selection) and - BelongsToSel(atomtype, atomtype_selection) and - BelongsToSel(molid, molid_selection)): - #tokens[0] = '$atom:id'+tokens[0] - tokens[0] = '$atom:'+atomids_int2name[atomid] - l_data_triangles.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Bonds'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 4): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Bonds section:\n' - ' \"'+line.strip()+'\"\n') - #tokens[0] = '$bond:id'+tokens[0] - #tokens[1] = '@bond:type'+tokens[1] - atomids = [None, None] - atomtypes = [None, None] - molids = [None, None] - in_selections = True - some_in_selection = False - for n in range(0,2): - atomids[n] = Intify(tokens[2+n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_bonds.append((' '*indent)+(' '.join(tokens)+'\n')) - elif some_in_selection: - sys.stderr.write('WARNING: SELECTION BREAKS BONDS\n') - sys.stderr.write(' (between atom ids: ') - - for n in range(0,2): - sys.stderr.write(str(atomids[n])+' ') - sys.stderr.write(')\n' - ' The atoms you selected are bonded\n' - ' to other atoms you didn\'t select.\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - - - elif (line.strip() == 'Angles'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line == '': - break - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 5): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Angles section:\n' - ' \"'+line.strip()+'\"\n') - #tokens[0] = '$angle:id'+tokens[0] - #tokens[1] = '@angle:type'+tokens[1] - atomids = [None, None, None] - atomtypes = [None, None, None] - molids = [None, None, None] - in_selections = True - some_in_selection = False - for n in range(0,3): - atomids[n] = Intify(tokens[2+n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_angles.append((' '*indent)+(' '.join(tokens)+'\n')) - elif some_in_selection: - sys.stderr.write('WARNING: SELECTION BREAKS ANGLES\n') - sys.stderr.write(' (between atom ids: ') - for n in range(0,3): - sys.stderr.write(str(atomids[n])+' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 3-body \"Angle\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - - elif (line.strip() == 'Dihedrals'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 6): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Dihedrals section:\n' - ' \"'+line.strip()+'\"\n') - #tokens[0] = '$dihedral:id'+tokens[0] - #tokens[1] = '@dihedral:type'+tokens[1] - atomids = [None, None, None, None] - atomtypes = [None, None, None, None] - molids = [None, None, None, None] - in_selections = True - some_in_selection = False - for n in range(0,4): - atomids[n] = Intify(tokens[2+n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_dihedrals.append((' '*indent)+(' '.join(tokens)+'\n')) - elif some_in_selection: - sys.stderr.write('WARNING: SELECTION BREAKS DIHEDRALS\n') - sys.stderr.write(' (between atom ids: ') - for n in range(0,4): - sys.stderr.write(str(atomids[n])+' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 4-body \"Dihedral\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - - elif (line.strip() == 'Impropers'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 6): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Impropers section:\n' - ' \"'+line.strip()+'\"\n') - #tokens[0] = '$improper:id'+tokens[0] - #tokens[1] = '@improper:type'+tokens[1] - atomids = [None, None, None, None] - atomtypes = [None, None, None, None] - molids = [None, None, None, None] - in_selections = True - some_in_selection = False - for n in range(0,4): - atomids[n] = Intify(tokens[2+n]) - if atomids[n] in atomid2type: - atomtypes[n] = atomid2type[atomids[n]] - if atomids[n] in atomid2mol: - molids[n] = atomid2mol[atomids[n]] - if (BelongsToSel(atomids[n], atomid_selection) and - BelongsToSel(atomtypes[n], atomtype_selection) and - BelongsToSel(molids[n], molid_selection)): - #tokens[2+n] = '$atom:id'+tokens[2+n] - #tokens[2+n] = '$atom:'+atomids_int2name[atomids[n]] - some_in_selection = True - else: - in_selections = False - if in_selections: - l_data_impropers.append((' '*indent)+(' '.join(tokens)+'\n')) - elif some_in_selection: - sys.stderr.write('WARNING: SELECTION BREAKS IMPROPERS\n') - sys.stderr.write(' (between atom ids: ') - for n in range(0,4): - sys.stderr.write(str(atomids[n])+' ') - sys.stderr.write(')\n' - ' The atoms you selected participate in 4-body \"Improper\"\n' - ' interactions with other atoms you didn\'t select.\n' - ' (They will be ignored.)\n' - ' Are you sure you selected the correct atoms?\n') - no_warnings = False - - - elif (line.strip() == 'Bond Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@bond:type'+tokens[0] - l_data_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Angle Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@angle:type'+tokens[0] - l_data_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Dihedral Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@dihedral:type'+tokens[0] - l_data_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Improper Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - #tokens[0] = '@improper:type'+tokens[0] - l_data_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Pair Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - some_pair_coeffs_read = True - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical line in Pair Coeffs section:\n' - ' \"'+line.strip()+'\"\n') - atomtype_i_str = tokens[0] - if '*' in atomtype_i_str: - raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n' - ' As of 2012-7, moltemplate forbids use of the "\*\" wildcard\n' - ' character in the \"Pair Coeffs\" section.\n') - else: - i = int(atomtype_i_str) - if ((not i) or - BelongsToSel(i, atomtype_selection)): - i_str = '@atom:type'+str(i) - tokens[0] = i_str - l_data_pair_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (tokens[0] == 'pair_coeff'): - some_pair_coeffs_read = True - if (len(tokens) < 3): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical pair_coeff command:\n' - ' \"'+line.strip()+'\"\n') - l_in_pair_coeffs.append(' '*indent+line.strip()) - - elif (tokens[0] == 'mass'): - some_pair_coeffs_read = True - if (len(tokens) < 3): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical \"mass\" command:\n' - ' \"'+line.strip()+'\"\n') - l_in_masses.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (tokens[0] == 'bond_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical bond_coeff command:\n' - ' \"'+line.strip()+'\"\n') - #tokens[1] = '@bond:type'+tokens[1] - l_in_bond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (tokens[0] == 'angle_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical angle_coeff command:\n' - ' \"'+line.strip()+'\"\n') - #tokens[1] = '@angle:type'+tokens[1] - l_in_angle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (tokens[0] == 'dihedral_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical dihedral_coeff command:\n' - ' \"'+line.strip()+'\"\n') - #tokens[1] = '@dihedral:type'+tokens[1] - l_in_dihedral_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[0] == 'improper_coeff'): - if (len(tokens) < 2): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical improper_coeff command:\n' - ' \"'+line.strip()+'\"\n') - #tokens[1] = '@improper:type'+tokens[1] - l_in_improper_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - - # -- class2 force fields -- - elif (line.strip() == 'BondBond Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@angle:type'+tokens[0] - l_data_bondbond_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'BondAngle Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@angle:type'+tokens[0] - l_data_bondangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'MiddleBondTorsion Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type'+tokens[0] - l_data_middlebondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'EndBondTorsion Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type'+tokens[0] - l_data_endbondtorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'AngleTorsion Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type'+tokens[0] - l_data_angletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'AngleAngleTorsion Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type'+tokens[0] - l_data_angleangletorsion_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'BondBond13 Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type'+tokens[0] - l_data_bondbond13_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'AngleAngle Coeffs'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@improper:type'+tokens[0] - l_data_angleangle_coeffs.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Angles By Type'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@angle:type'+tokens[0] - l_data_angles_by_type.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Dihedrals By Type'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@dihedral:type'+tokens[0] - l_data_dihedrals_by_type.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif (line.strip() == 'Impropers By Type'): - sys.stderr.write(' reading \"'+line.strip()+'\"\n') - while lex: - line = lex.ReadLine() - if line.strip() in data_file_header_names: - lex.push_raw_text(line) # <- Save line for later - break - tokens = line.strip().split() - if len(tokens) > 0: - tokens[0] = '@improper:type'+tokens[0] - l_data_impropers_by_type.append((' '*indent)+(' '.join(tokens)+'\n')) - - else: - sys.stderr.write(' Ignoring line \"'+line.strip()+'\"\n') - - sys.stderr.write('\n\n') - - sys.stderr.write(' processing \"Atoms\" section (') - - # post-processing: - - if len(l_data_masses) == 0: - infer_types_from_comments = False - - # Pass 1 through l_data_atoms: - # Now do a second-pass throught the "l_data_atoms" section, and - # finish dealing with "infer_types_from_comments". - # During this pass, peplace the atomtype names and atomid names with - # atom type names which were inferred from comments read earlier. - - sys.stderr.write('pass1') - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - # convert to an integer - atomid = Intify(atomid) - - if infer_types_from_comments: - atomtype = tokens[i_atomtype] - # remove the "@atom:" prefix (we will put it back later) - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - # convert to an integer - atomtype = Intify(atomtype) - atomtype_name = atomtypes_int2name[atomtype] - if atomtype in atomids_by_type: - l_atomids = atomids_by_type[atomtype] - prev_count = len(l_atomids) - # lookup the most recently added atom of this type: - #prev_atomid_name = l_atomids[-1] - #ic = prev_atomid_name.rfind('_') - #prev_count = int(prev_atomid_name[ic+1:]) - atomid_name = atomtype_name+'_'+str(prev_count+1) - atomids_by_type[atomtype].append(atomid) - else: - atomids_by_type[atomtype] = [atomid] - atomid_name = atomtype_name+'_1' - atomids_int2name[atomid] = atomid_name - #atomids_name2str[atomid_name] = atomid - else: - atomids_int2name[atomid] = 'id'+str(atomid) - - sys.stderr.write(', pass2') - # Pass 2: If any atom types only appear once, simplify their atomid names. - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - - # remove the "@atom:" prefix (we will put it back later) - atomtype = tokens[i_atomtype] - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - atomtype = Intify(atomtype) - if infer_types_from_comments: - if len(atomids_by_type[atomtype]) == 1: - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - atomid = Intify(atomid) - atomtype_name = atomtypes_int2name[atomtype] - atomids_int2name[atomid] = atomtype_name - - sys.stderr.write(', pass3') - # Pass 3: substitute the atomid names and atom type names into l_data_atoms - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$atom:') == 0: - atomid = atomid[6:] - # convert to an integer - atomid = Intify(atomid) - atomtype = tokens[i_atomtype] - if atomtype.find('@atom:') == 0: - atomtype = atomtype[6:] - atomtype = Intify(atomtype) - tokens = l_data_atoms[i].split() - tokens[i_atomid] = '$atom:'+atomids_int2name[atomid] - tokens[i_atomtype] = '@atom:'+atomtypes_int2name[atomtype] - l_data_atoms[i] = (' '*indent)+(' '.join(tokens)+'\n') - sys.stderr.write(')\n') - - - if len(l_data_atoms) == 0: - raise InputError('Error('+g_program_name+'): You have no atoms in you selection!\n' - '\n' - ' Either you have chosen a set of atoms, molecules, or atom types which\n' - ' does not exist, or there is a problem with (the format of) your\n' - ' arguments. Check the documentation and examples.\n') - - - # --- Now delete items that were not selected from the other lists --- - - # --- MASSES --- - - # delete masses for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_masses): - line = l_data_masses[i_line] - tokens = line.strip().split() - atomtype = Intify(tokens[0]) - if ((not (atomtype in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype, atomtype_selection)))): - del(l_data_masses[i_line]) - else: - atomtype_name = atomtypes_int2name[atomtype] - tokens[0] = '@atom:'+atomtype_name - l_data_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - - - # --- PAIR COEFFS --- - - # delete data_pair_coeffs for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_pair_coeffs): - line = l_data_pair_coeffs[i_line] - tokens = line.strip().split() - assert(len(tokens) > 0) - split_colon = tokens[0].split(':') - assert(len(split_colon) == 2) - atomtype = Intify(split_colon[1]) - if ((not (atomtype in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype, atomtype_selection)))): - del(l_data_pair_coeffs[i_line]) - else: - i_line += 1 - - # delete in_pair_coeffs for atom we don't care about anymore: - i_line = 0 - while i_line < len(l_in_pair_coeffs): - line = l_in_pair_coeffs[i_line] - tokens = line.strip().split() - atomtype_i_str = tokens[1] - atomtype_j_str = tokens[2] - #if (('*' in atomtype_i_str) or - # ('*' in atomtype_j_str)): - # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n' - # ' pair_coeff command contains a \"*\" character.\n' - # ' Keep in mind that using moltemplate.sh you can manually change the\n' - # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' - # ' nor to accidentally change the order of atom types in one of these\n' - # ' pair_coeff commands. For example, commands like\n' - # ' pair_coeff 10*4 20*10 0.15 3.6\n' - # ' can be generated by moltemplate.sh, however\n' - # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' - # ' pair_coeff 4*10 10*20 0.15 3.6)\n' - # ' Later on, you may want to check to make sure moltemplate.sh\n' - # ' is not doing this. (Fortunately you never have to worry unless\n' - # ' you are using the -a or -b arguments with moltemplate.sh)\n') - - if ('*' in atomtype_i_str): - atomtype_i_tokens = atomtype_i_str.split('*') - - if atomtype_i_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - i_a = min_sel_atomtype - else: - i_a = min_needed_atomtype - else: - i_a = Intify(atomtype_i_tokens[0]) - - if atomtype_i_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - i_b = max_sel_atomtype - else: - i_b = max_needed_atomtype - else: - i_b = Intify(atomtype_i_tokens[1]) - - else: - i_a = i_b = Intify(atomtype_i_str) - - i_a_final = None - i_b_final = None - for i in range(i_a, i_b+1): - if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): - i_a_final = i - break - for i in reversed(range(i_a, i_b+1)): - if ((i in needed_atomtypes) or (max_sel_atomtype >= i)): - i_b_final = i - break - - #if i_a_final and i_b_final: - # if i_a_final == i_b_final: - # i_str = '@atom:type'+str(i_a_final) - # tokens[1] = i_str - # else: - # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' - - - - if ('*' in atomtype_j_str): - atomtype_j_tokens = atomtype_j_str.split('*') - - if atomtype_j_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - j_a = min_sel_atomtype - else: - j_a = min_needed_atomtype - else: - j_a = Intify(atomtype_j_tokens[0]) - - if atomtype_j_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - j_b = max_sel_atomtype - else: - j_b = max_needed_atomtype - else: - j_b = Intify(atomtype_j_tokens[1]) - - else: - j_a = j_b = Intify(atomtype_j_str) - - j_a_final = None - j_b_final = None - for j in range(j_a, j_b+1): - if ((j in needed_atomtypes) or (min_sel_atomtype <= j)): - j_a_final = j - break - for j in reversed(range(j_a, j_b+1)): - if ((j in needed_atomtypes) or (max_sel_atomtype >= j)): - j_b_final = j - break - - #if j_a_final and j_b_final: - # if j_a_final == j_b_final: - # j_str = '@atom:type'+str(j_a_final) - # tokens[1] = j_str - # else: - # j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}' - - - - if not (i_a_final and i_b_final and j_a_final and j_b_final): - del(l_in_pair_coeffs[i_line]) - elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): - del(l_in_pair_coeffs[i_line]) - for i in range(i_a_final, i_b_final+1): - for j in range(j_a_final, j_b_final+1): - if j >= i: - #tokens[1] = '@atom:type'+str(i) - #tokens[2] = '@atom:type'+str(j) - tokens[1] = '@atom:'+atomtypes_int2name[i] - tokens[2] = '@atom:'+atomtypes_int2name[j] - l_in_pair_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - #tokens[1] = '@atom:type'+tokens[1] - #tokens[2] = '@atom:type'+tokens[2] - tokens[1] = '@atom:'+atomtypes_int2name[int(tokens[1])] - tokens[2] = '@atom:'+atomtypes_int2name[int(tokens[2])] - l_in_pair_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - - - - # delete mass commands for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_in_masses): - line = l_in_masses[i_line] - tokens = line.strip().split() - atomtype_i_str = tokens[1] - #if (('*' in atomtype_i_str) or - # ('*' in atomtype_j_str)): - # sys.stderr.write('WARNING: near or before '+ErrorLeader(infile, lineno)+'\n' - # ' pair_coeff command contains a \"*\" character.\n' - # ' Keep in mind that using moltemplate.sh you can manually change the\n' - # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' - # ' nor to accidentally change the order of atom types in one of these\n' - # ' pair_coeff commands. For example, commands like\n' - # ' pair_coeff 10*4 20*10 0.15 3.6\n' - # ' can be generated by moltemplate.sh, however\n' - # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' - # ' pair_coeff 4*10 10*20 0.15 3.6)\n' - # ' Later on, you may want to check to make sure moltemplate.sh\n' - # ' is not doing this. (Fortunately you never have to worry unless\n' - # ' you are using the -a or -b arguments with moltemplate.sh)\n') - - if ('*' in atomtype_i_str): - atomtype_i_tokens = atomtype_i_str.split('*') - - if atomtype_i_tokens[0] == '': - if (min_sel_atomtype and - (min_sel_atomtype < min_needed_atomtype)): - i_a = min_sel_atomtype - else: - i_a = min_needed_atomtype - else: - i_a = Intify(atomtype_i_tokens[0]) - - if atomtype_i_tokens[1] == '': - if (max_sel_atomtype and - (max_sel_atomtype > max_needed_atomtype)): - i_b = max_sel_atomtype - else: - i_b = max_needed_atomtype - else: - i_b = Intify(atomtype_i_tokens[1]) - - else: - i_a = i_b = Intify(atomtype_i_str) - - i_a_final = None - i_b_final = None - for i in range(i_a, i_b+1): - if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): - i_a_final = i - break - for i in reversed(range(i_a, i_b+1)): - if ((i in needed_atomtypes) or (max_sel_atomtype >= i)): - i_b_final = i - break - #if i_a_final and i_b_final: - # if i_a_final == i_b_final: - # i_str = '@atom:type'+str(i_a_final) - # tokens[1] = i_str - # else: - # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' - - if not (i_a_final and i_b_final and j_a_final and j_b_final): - del(l_in_masses[i_line]) - elif ('*' in atomtype_i_str): - del(l_in_masses[i_line]) - for i in range(i_a_final, i_b_final+1): - #tokens[1] = '@atom:type'+str(i) - tokens[1] = '@atom:'+atomtypes_int2name[i] - # CONTINUEHERE: CHECK THAT THIS IS WORKING - l_in_masses.insert(i_line, (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - assert(i_a == i_b) - #tokens[1] = '@atom:type'+str(i_a) - tokens[1] = '@atom:'+atomtypes_int2name[i_a] - # CONTINUEHERE: CHECK THAT THIS IS WORKING - l_in_masses[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - - - - # --- BONDS AND BOND COEFFS --- - - # delete lines from data_bonds if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_bonds): - line = l_data_bonds[i_line] - tokens = line.strip().split() - assert(len(tokens) == 4) - - bondid = Intify(tokens[0]) - bondtype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - #if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$bond:id'+str(bondid) - tokens[1] = '@bond:type'+str(bondtype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - tokens[2] = '$atom:'+atomids_int2name[atomid1] - tokens[3] = '$atom:'+atomids_int2name[atomid2] - needed_bondids.add(bondid) - needed_bondtypes.add(bondtype) - l_data_bonds[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - #else: - # del(l_data_bonds[i_line]) - - # delete data_bond_coeffs for bondtypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bond_coeffs): - line = l_data_bond_coeffs[i_line] - tokens = line.strip().split() - bondtype = Intify(tokens[0]) - if (not (bondtype in needed_bondtypes)): - del(l_data_bond_coeffs[i_line]) - else: - tokens[0] = '@bond:type'+str(bondtype) - l_data_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - # delete in_bond_coeffs for bondtypes we don't care about anymore: - for bondtype in needed_bondtypes: - if type(bondtype) is int: - if ((min_needed_bondtype == None) or - (min_needed_bondtype > bondtype)): - min_needed_bondtype = bondtype - if ((max_needed_bondtype == None) or - (max_needed_bondtype < bondtype)): - max_needed_bondtype = bondtype - i_line = 0 - while i_line < len(l_in_bond_coeffs): - line = l_in_bond_coeffs[i_line] - tokens = line.strip().split() - bondtype_str = tokens[1] - - if ('*' in bondtype_str): - bondtype_tokens = bondtype_str.split('*') - - if bondtype_tokens[0] == '': - i_a = min_needed_bondtype - else: - i_a = Intify(bondtype_tokens[0]) - - if bondtype_tokens[1] == '': - i_b = max_needed_bondtype - else: - i_b = Intify(bondtype_tokens[1]) - - else: - i_a = Intify(bondtype_str) - i_b = i_a - - if i_a < min_needed_bondtype: - i_a = min_needed_bondtype - if i_b > max_needed_bondtype: - i_b = max_needed_bondtype - - #if i_a == i_b: - # i_str = '@bond:type'+str(i_a) - # tokens[1] = i_str - #else: - # i_str = '@{bond:type'+str(j_a)+'}*@{bond:type'+str(j_b)+'}' - - if ('*' in bondtype_str): - del(l_in_bond_coeffs[i_line]) - for i in range(i_a, i_b+1): - if (i in needed_bondtypes): - tokens[1] = '@bond:type'+str(i) - l_in_bond_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of bond types in data file is not consistent with the\n' - ' number of bond types you have define bond_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_bondtypes): - tokens[1] = '@bond:type'+str(i_a) - l_in_bond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - else: - del(l_in_bond_coeffs[i_line]) - - - - - - # --- ANGLES AND ANGLE COEFFS --- - - # delete lines from data_angles if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_angles): - line = l_data_angles[i_line] - tokens = line.strip().split() - assert(len(tokens) == 5) - - angleid = Intify(tokens[0]) - angletype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - #if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$angle:id'+str(angleid) - tokens[1] = '@angle:type'+str(angletype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - tokens[2] = '$atom:'+atomids_int2name[atomid1] - tokens[3] = '$atom:'+atomids_int2name[atomid2] - tokens[4] = '$atom:'+atomids_int2name[atomid3] - needed_angleids.add(angleid) - needed_angletypes.add(angletype) - l_data_angles[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - #else: - # del(l_data_angles[i_line]) - - # delete data_angle_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angle_coeffs): - line = l_data_angle_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del(l_data_angle_coeffs[i_line]) - else: - tokens[0] = '@angle:type'+str(angletype) - l_data_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - # delete in_angle_coeffs for angletypes we don't care about anymore: - for angletype in needed_angletypes: - if type(angletype) is int: - if ((min_needed_angletype == None) or - (min_needed_angletype > angletype)): - min_needed_angletype = angletype - if ((max_needed_angletype == None) or - (max_needed_angletype < angletype)): - max_needed_angletype = angletype - i_line = 0 - while i_line < len(l_in_angle_coeffs): - line = l_in_angle_coeffs[i_line] - tokens = line.strip().split() - angletype_str = tokens[1] - - if ('*' in angletype_str): - angletype_tokens = angletype_str.split('*') - - if angletype_tokens[0] == '': - i_a = min_needed_angletype - else: - i_a = Intify(angletype_tokens[0]) - - if angletype_tokens[1] == '': - i_b = max_needed_angletype - else: - i_b = Intify(angletype_tokens[1]) - - else: - i_a = i_b = Intify(angletype_str) - - if i_a < min_needed_angletype: - i_a = min_needed_angletype - if i_b > max_needed_angletype: - i_b = max_needed_angletype - - #if i_a == i_b: - # i_str = '@angle:type'+str(i_a) - # tokens[1] = i_str - #else: - # i_str = '@{angle:type'+str(j_a)+'}*@{angle:type'+str(j_b)+'}' - - if ('*' in angletype_str): - del(l_in_angle_coeffs[i_line]) - for i in range(i_a, i_b+1): - if (i in needed_angletypes): - tokens[1] = '@angle:type'+str(i) - l_in_angle_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of angle types in data file is not consistent with the\n' - ' number of angle types you have define angle_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_angletypes): - tokens[1] = '@angle:type'+str(i_a) - l_in_angle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - else: - del(l_in_angle_coeffs[i_line]) - - - - # --- DIHEDRALS AND DIHEDRAL COEFFS --- - - # delete lines from data_dihedrals if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_dihedrals): - line = l_data_dihedrals[i_line] - tokens = line.strip().split() - assert(len(tokens) == 6) - - dihedralid = Intify(tokens[0]) - dihedraltype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - atomid4 = Intify(tokens[5]) - #if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$dihedral:id'+str(dihedralid) - tokens[1] = '@dihedral:type'+str(dihedraltype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - #tokens[5] = '$atom:id'+str(atomid4) - tokens[2] = '$atom:'+atomids_int2name[atomid1] - tokens[3] = '$atom:'+atomids_int2name[atomid2] - tokens[4] = '$atom:'+atomids_int2name[atomid3] - tokens[5] = '$atom:'+atomids_int2name[atomid4] - - needed_dihedralids.add(dihedralid) - needed_dihedraltypes.add(dihedraltype) - l_data_dihedrals[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - #else: - # del(l_data_dihedrals[i_line]) - - # delete data_dihedral_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_dihedral_coeffs): - line = l_data_dihedral_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del(l_data_dihedral_coeffs[i_line]) - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore: - for dihedraltype in needed_dihedraltypes: - if type(dihedraltype) is int: - if ((min_needed_dihedraltype == None) or - (min_needed_dihedraltype > dihedraltype)): - min_needed_dihedraltype = dihedraltype - if ((max_needed_dihedraltype == None) or - (max_needed_dihedraltype < dihedraltype)): - max_needed_dihedraltype = dihedraltype - i_line = 0 - while i_line < len(l_in_dihedral_coeffs): - line = l_in_dihedral_coeffs[i_line] - tokens = line.strip().split() - dihedraltype_str = tokens[1] - - if ('*' in dihedraltype_str): - dihedraltype_tokens = dihedraltype_str.split('*') - - if dihedraltype_tokens[0] == '': - i_a = min_needed_dihedraltype - else: - i_a = Intify(dihedraltype_tokens[0]) - - if dihedraltype_tokens[1] == '': - i_b = max_needed_dihedraltype - else: - i_b = Intify(dihedraltype_tokens[1]) - - else: - i_a = i_b = Intify(dihedraltype_str) - - if i_a < min_needed_dihedraltype: - i_a = min_needed_dihedraltype - if i_b > max_needed_dihedraltype: - i_b = max_needed_dihedraltype - - #if i_a == i_b: - # i_str = '@dihedral:type'+str(i_a) - # tokens[1] = i_str - #else: - # i_str = '@{dihedral:type'+str(j_a)+'}*@{dihedral:type'+str(j_b)+'}' - - if ('*' in dihedraltype_str): - del(l_in_dihedral_coeffs[i_line]) - for i in range(i_a, i_b+1): - if (i in needed_dihedraltypes): - tokens[1] = '@dihedral:type'+str(i) - l_in_dihedral_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of dihedral types in data file is not consistent with the\n' - ' number of dihedral types you have define bond_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_dihedraltypes): - tokens[1] = '@dihedral:type'+str(i_a) - l_in_dihedral_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - else: - del(l_in_dihedral_coeffs[i_line]) - - - - # --- IMPROPERS AND IMPROPER COEFFS --- - - # delete lines from data_impropers if they involve atoms we don't care about - i_line = 0 - while i_line < len(l_data_impropers): - line = l_data_impropers[i_line] - tokens = line.strip().split() - assert(len(tokens) == 6) - - improperid = Intify(tokens[0]) - impropertype = Intify(tokens[1]) - atomid1 = Intify(tokens[2]) - atomid2 = Intify(tokens[3]) - atomid3 = Intify(tokens[4]) - atomid4 = Intify(tokens[5]) - #if ((atomid1 in needed_atomids) and - # (atomid2 in needed_atomids)): - tokens[0] = '$improper:id'+str(improperid) - tokens[1] = '@improper:type'+str(impropertype) - #tokens[2] = '$atom:id'+str(atomid1) - #tokens[3] = '$atom:id'+str(atomid2) - #tokens[4] = '$atom:id'+str(atomid3) - #tokens[5] = '$atom:id'+str(atomid4) - tokens[2] = '$atom:'+atomids_int2name[atomid1] - tokens[3] = '$atom:'+atomids_int2name[atomid2] - tokens[4] = '$atom:'+atomids_int2name[atomid3] - tokens[5] = '$atom:'+atomids_int2name[atomid4] - - needed_improperids.add(improperid) - needed_impropertypes.add(impropertype) - l_data_impropers[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - #else: - # del(l_data_impropers[i_line]) - - # delete data_improper_coeffs for impropertypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_improper_coeffs): - line = l_data_improper_coeffs[i_line] - tokens = line.strip().split() - impropertype = Intify(tokens[0]) - if (not (impropertype in needed_impropertypes)): - del(l_data_improper_coeffs[i_line]) - else: - tokens[0] = '@improper:type'+str(impropertype) - l_data_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - - # delete in_improper_coeffs for impropertypes we don't care about anymore: - for impropertype in needed_impropertypes: - if type(impropertype) is int: - if ((min_needed_impropertype == None) or - (min_needed_impropertype > impropertype)): - min_needed_impropertype = impropertype - if ((max_needed_impropertype == None) or - (max_needed_impropertype < impropertype)): - max_needed_impropertype = impropertype - i_line = 0 - while i_line < len(l_in_improper_coeffs): - line = l_in_improper_coeffs[i_line] - tokens = line.strip().split() - impropertype_str = tokens[1] - - if ('*' in impropertype_str): - impropertype_tokens = impropertype_str.split('*') - - if impropertype_tokens[0] == '': - i_a = min_needed_impropertype - else: - i_a = Intify(impropertype_tokens[0]) - - if impropertype_tokens[1] == '': - i_b = max_needed_impropertype - else: - i_b = Intify(impropertype_tokens[1]) - - else: - i_a = i_b = Intify(impropertype_str) - - if i_a < min_needed_impropertype: - i_a = min_needed_impropertype - if i_b > max_needed_impropertype: - i_b = max_needed_impropertype - - #if i_a == i_b: - # i_str = '@improper:type'+str(i_a) - # tokens[1] = i_str - #else: - # i_str = '@{improper:type'+str(j_a)+'}*@{improper:type'+str(j_b)+'}' - - if ('*' in impropertype_str): - del(l_in_improper_coeffs[i_line]) - for i in range(i_a, i_b+1): - if (i in needed_impropertypes): - tokens[1] = '@improper:type'+str(i) - l_in_improper_coeffs.insert(i_line, - (' '*indent)+(' '.join(tokens)+'\n')) - i_line += 1 - else: - if i_a < i_b: - raise InputError('Error: number of improper types in data file is not consistent with the\n' - ' number of improper types you have define bond_coeffs for.\n') - if (i_a == i_b) and (i_a in needed_impropertypes): - tokens[1] = '@improper:type'+str(i_a) - l_in_improper_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - else: - del(l_in_improper_coeffs[i_line]) - - - - - - - - - if not some_pair_coeffs_read: - sys.stderr.write('Warning: No \"pair coeffs\" set.\n' - ' (No interactions between non-bonded atoms defined.)\n') - no_warnings = False - - #sys.stderr.write('Writing ttree data to standard out.\n' - # ' You can redirect this to a file using:\n'+ - # ' '+' '.join(sys.argv)+' > filename.ttree\n' - # ' ----------------------\n') - - if mol_name != '': - sys.stdout.write(mol_name + ' {\n') - - if len(l_in_init) > 0: - sys.stdout.write('\n### LAMMPS commands for initialization\n' - '### (These can be overridden later.)\n\n') - l_in_init.insert(0, (' '*cindent)+'write_once(\"'+in_init+'\") {\n') - l_in_init.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_init)) - if len(l_in_settings) > 0: - sys.stdout.write('\n### LAMMPS commands for settings\n' - '### (These can be overridden later.)\n\n') - l_in_settings.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_settings.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_settings)) - non_empty_output = True - if len(l_in_masses) > 0: - l_in_masses.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_masses.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_masses)) - non_empty_output = True - if len(l_in_pair_coeffs) > 0: - l_in_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_pair_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_pair_coeffs)) - non_empty_output = True - if len(l_in_bond_coeffs) > 0: - l_in_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_bond_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_bond_coeffs)) - non_empty_output = True - if len(l_in_angle_coeffs) > 0: - l_in_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_angle_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_angle_coeffs)) - non_empty_output = True - if len(l_in_dihedral_coeffs) > 0: - l_in_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_dihedral_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_dihedral_coeffs)) - non_empty_output = True - if len(l_in_improper_coeffs) > 0: - l_in_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+in_settings+'\") {\n') - l_in_improper_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_improper_coeffs)) - non_empty_output = True - - if non_empty_output: - sys.stdout.write('\n### DATA sections\n\n') - - if len(l_data_masses) > 0: - l_data_masses.insert(0, (' '*cindent)+'write_once(\"'+data_masses+'\") {\n') - l_data_masses.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_masses)) - non_empty_output = True - if len(l_data_bond_coeffs) > 0: - l_data_bond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bond_coeffs+'\") {\n') - l_data_bond_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bond_coeffs)) - non_empty_output = True - if len(l_data_angle_coeffs) > 0: - l_data_angle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angle_coeffs+'\") {\n') - l_data_angle_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angle_coeffs)) - non_empty_output = True - if len(l_data_dihedral_coeffs) > 0: - l_data_dihedral_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_dihedral_coeffs+'\") {\n') - l_data_dihedral_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedral_coeffs)) - non_empty_output = True - if len(l_data_improper_coeffs) > 0: - l_data_improper_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_improper_coeffs+'\") {\n') - l_data_improper_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_improper_coeffs)) - non_empty_output = True - if len(l_data_pair_coeffs) > 0: - l_data_pair_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pair_coeffs+'\") {\n') - l_data_pair_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_pair_coeffs)) - non_empty_output = True - - # class2 force fields: - if len(l_data_bondbond_coeffs) > 0: - l_data_bondbond_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond_coeffs+'\") {\n') - l_data_bondbond_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondbond_coeffs)) - non_empty_output = True - if len(l_data_bondangle_coeffs) > 0: - l_data_bondangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondangle_coeffs+'\") {\n') - l_data_bondangle_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondangle_coeffs)) - non_empty_output = True - if len(l_data_middlebondtorsion_coeffs) > 0: - l_data_middlebondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_middlebondtorsion_coeffs+'\") {\n') - l_data_middlebondtorsion_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_middlebondtorsion_coeffs)) - non_empty_output = True - if len(l_data_endbondtorsion_coeffs) > 0: - l_data_endbondtorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_endbondtorsion_coeffs+'\") {\n') - l_data_endbondtorsion_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_endbondtorsion_coeffs)) - non_empty_output = True - if len(l_data_angletorsion_coeffs) > 0: - l_data_angletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angletorsion_coeffs+'\") {\n') - l_data_angletorsion_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angletorsion_coeffs)) - non_empty_output = True - if len(l_data_angleangletorsion_coeffs) > 0: - l_data_angleangletorsion_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangletorsion_coeffs+'\") {\n') - l_data_angleangletorsion_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angleangletorsion_coeffs)) - non_empty_output = True - if len(l_data_bondbond13_coeffs) > 0: - l_data_bondbond13_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_bondbond13_coeffs+'\") {\n') - l_data_bondbond13_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bondbond13_coeffs)) - non_empty_output = True - if len(l_data_angleangle_coeffs) > 0: - l_data_angleangle_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_angleangle_coeffs+'\") {\n') - l_data_angleangle_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angleangle_coeffs)) - non_empty_output = True - - # automatic generation of bonded interactions by type: - if len(l_data_angles_by_type) > 0: - l_data_angles_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_angles_by_type+'\") {\n') - l_data_angles_by_type.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angles_by_type)) - non_empty_output = True - if len(l_data_dihedrals_by_type) > 0: - l_data_dihedrals_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_dihedrals_by_type+'\") {\n') - l_data_dihedrals_by_type.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedrals_by_type)) - non_empty_output = True - if len(l_data_impropers_by_type) > 0: - l_data_impropers_by_type.insert(0, (' '*cindent)+'write_once(\"'+data_impropers_by_type+'\") {\n') - l_data_impropers_by_type.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_impropers_by_type)) - non_empty_output = True - - if len(l_data_atoms) > 0: - l_data_atoms.insert(0, (' '*cindent)+'write(\"'+data_atoms+'\") {\n') - l_data_atoms.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_atoms)) - non_empty_output = True - else: - sys.stderr.write('Warning: missing \"Atoms\" section.\n' - ' (Did you include a LAMMPS data file in your argument list?)\n') - no_warnings = False - - # non-point-like particles - if len(l_data_ellipsoids) > 0: - l_data_ellipsoids.insert(0, (' '*cindent)+'write(\"'+data_ellipsoids+'\") {\n') - l_data_ellipsoids.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_ellipsoids)) - if len(l_data_lines) > 0: - l_data_lines.insert(0, (' '*cindent)+'write(\"'+data_lines+'\") {\n') - l_data_lines.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_lines)) - if len(l_data_triangles) > 0: - l_data_triangles.insert(0, (' '*cindent)+'write(\"'+data_triangles+'\") {\n') - l_data_triangles.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_triangles)) - - if len(l_data_velocities) > 0: - l_data_velocities.insert(0, (' '*cindent)+'write(\"'+data_velocities+'\") {\n') - l_data_velocities.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_velocities)) - if len(l_data_bonds) > 0: - l_data_bonds.insert(0, (' '*cindent)+'write(\"'+data_bonds+'\") {\n') - l_data_bonds.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_bonds)) - non_empty_output = True - if len(l_data_angles) > 0: - l_data_angles.insert(0, (' '*cindent)+'write(\"'+data_angles+'\") {\n') - l_data_angles.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_angles)) - non_empty_output = True - if len(l_data_dihedrals) > 0: - l_data_dihedrals.insert(0, (' '*cindent)+'write(\"'+data_dihedrals+'\") {\n') - l_data_dihedrals.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_dihedrals)) - non_empty_output = True - if len(l_data_impropers) > 0: - l_data_impropers.insert(0, (' '*cindent)+'write(\"'+data_impropers+'\") {\n') - l_data_impropers.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_impropers)) - non_empty_output = True - - if mol_name != '': - sys.stdout.write('\n} # end of \"'+mol_name+'\" type definition\n') - - #if non_empty_output and no_warnings: - if non_empty_output: - sys.stderr.write('\nWARNING: The '+g_program_name+' script has not been rigorously tested.\n' - ' Exotic (many-body) pair-styles and pair-styles with\n' - ' unusual syntax (such as hbond/dreiding) are not understood\n' - ' by '+g_program_name+' (...although they are supported by moltemplate).\n' - ' Please look over the resulting LT file and check for errors.\n' - ' Convert any remaining atom, bond, angle, dihedral, or improper id\n' - ' or type numbers to the corresponding $ or @-style counter variables.\n' - ' Feel free to report any bugs you find.\n' - ' (-Andrew Jewett 2013-8-14)\n') - -except (ValueError, InputError) as err: - sys.stderr.write('\n'+str(err)+'\n') - sys.exit(-1) diff --git a/tools/moltemplate/src/lttree.py b/tools/moltemplate/src/lttree.py deleted file mode 100755 index 5d1b34b7b0..0000000000 --- a/tools/moltemplate/src/lttree.py +++ /dev/null @@ -1,745 +0,0 @@ -#!/usr/bin/env python - -# Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup -# License: 3-clause BSD License (See LICENSE.TXT) -# Copyright (c) 2011, Regents of the University of California -# All rights reserved. - -""" -lttree.py - -lttree.py is an extension of the generic ttree.py program. -This version can understand and manipulate ttree-style templates which -are specialized for storing molecule-specific data for use in LAMMPS. - -The main difference between lttree.py and ttree.py is: -Unlike ttree.py, lttree.py understands rigid-body movement commands like -"rot()" and "move()" which allows it to reorient and move each copy -of a molecule to a new location. (ttree.py just ignores these commands. -Consequently LAMMPS input file (fragments) created with ttree.py have -invalid (overlapping) atomic coordinates and must be modified or aguemted -later (by loading atomic coordinates from a PDB file or an XYZ file). -lttree.py understands the "Data Atoms" section of a LAMMPS -data file (in addition to the various "atom_styles" which effect it). - -Additional LAMMPS-specific features may be added in the future. - -""" - -import sys -from ttree import * -from lttree_styles import * -from ttree_matrix_stack import * - -try: - unicode -except NameError: - # Python 3 - basestring = unicode = str - - - - -class LttreeSettings(BasicUISettings): - def __init__(self, - user_bindings_x=None, - user_bindings=None, - order_method='by_command'): - - BasicUISettings.__init__(self, - user_bindings_x, - user_bindings, - order_method) - - # The following new member data indicate which columns store - # LAMMPS-specific information. - # The next 6 members store keep track of the different columns - # of the "Data Atoms" section of a LAMMPS data file: - self.column_names = [] #<--A list of column names (optional) - self.ii_coords=[] #<--A list of triplets of column indexes storing coordinate data - self.ii_vects=[] #<--A list of triplets of column indexes storing directional data - # (such as dipole or ellipsoid orientations) - self.i_atomid=None #<--An integer indicating which column has the atomid - self.i_atomtype=None #<--An integer indicating which column has the atomtype - self.i_molid=None #<--An integer indicating which column has the molid, if applicable - self.infile=None # Name of the outermost file. This is the file - # which was read at the moment parsing begins. - - - - -def LttreeParseArgs(argv, settings): - - BasicUIParseArgs(argv, settings) - - # Loop over the remaining arguments not processed yet. - # These arguments are specific to the lttree.py program - # and are not understood by ttree.py: - i = 1 - while i < len(argv): - #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') - if ((argv[i].lower() == '-atomstyle') or - (argv[i].lower() == '-atom-style') or - (argv[i].lower() == '-atom_style')): - if i+1 >= len(argv): - raise InputError('Error('+g_program_name+'): The '+argv[i]+' flag should be followed by a LAMMPS\n' - ' atom_style name (or single quoted string containing a space-separated\n' - ' list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n') - settings.column_names = AtomStyle2ColNames(argv[i+1]) - sys.stderr.write('\n \"'+data_atoms+'\" column format:\n') - sys.stderr.write(' '+(' '.join(settings.column_names))+'\n\n') - settings.ii_coords = ColNames2Coords(settings.column_names) - settings.ii_vects = ColNames2Vects(settings.column_names) - settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names) - del(argv[i:i+2]) - elif (argv[i].lower() == '-icoord'): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n' - ' corresponding to column numbers for coordinates in\n' - ' the \"'+data_atoms+'\" section of a LAMMPS data file.\n') - ilist = argv[i+1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n' - ' This is usually a list of 3 integers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - settings.iaffinevects = [] - for i in range(0, len(ilist)/3): - cols = [int(ilist[3*i])+1, - int(ilist[3*i+1])+1, - int(ilist[3*i+2])+1] - settings.iaffinevects.append(cols) - del(argv[i:i+2]) - elif (argv[i].lower() == '-ivect'): - if i+1 >= len(argv): - raise InputError('Error: '+argv[i]+' flag should be followed by list of integers\n' - ' corresponding to column numbers for direction vectors in\n' - ' the \"'+data_atoms+'\" section of a LAMMPS data file.\n') - ilist = argv[i+1].split() - if (len(ilist) % 3) != 0: - raise InputError('Error: '+argv[i]+' flag should be followed by list of integers.\n' - ' This is usually a list of 3 integers, but it can contain more.\n' - ' The number of cooridnate columns must be divisible by 3,\n' - ' (even if the simulation is in 2 dimensions)\n') - settings.ivects = [] - for i in range(0, len(ilist)/3): - cols = [int(ilist[3*i])+1, - int(ilist[3*i+1])+1, - int(ilist[3*i+2])+1] - settings.ivects.append(cols) - del(argv[i:i+2]) - elif ((argv[i].lower() == '-iatomid') or - (argv[i].lower() == '-iid') or - (argv[i].lower() == '-iatom-id')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n' - ' LAMMPS data file contains the atom id number (typically 1).\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomid = int(argv[i+1])-1 - del(argv[i:i+2]) - elif ((argv[i].lower() == '-iatomtype') or - (argv[i].lower() == '-itype') or - (argv[i].lower() == '-iatom-type')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n' - ' LAMMPS data file contains the atom type.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_atomtype = int(argv[i+1])-1 - del(argv[i:i+2]) - elif ((argv[i].lower() == '-imolid') or - (argv[i].lower() == '-imol') or - (argv[i].lower() == '-imol-id') or - (argv[i].lower() == '-imoleculeid') or - (argv[i].lower() == '-imolecule-id')): - if ((i+1 >= len(argv)) or (not str.isdigit(argv[i+1]))): - raise InputError('Error: '+argv[i]+' flag should be followed by an integer\n' - ' (>=1) indicating which column in the \"'+data_atoms+'\" section of a\n' - ' LAMMPS data file contains the molecule id number.\n' - ' (This argument is unnecessary if you use the -atomstyle argument.)\n') - i_molid = int(argv[i+1])-1 - del(argv[i:i+2]) - - elif ((argv[i][0] == '-') and (__name__ == "__main__")): - #elif (__name__ == "__main__"): - raise InputError('Error('+g_program_name+'):\n' - 'Unrecogized command line argument \"'+argv[i]+'\"\n') - else: - i += 1 - - - if __name__ == "__main__": - - # Instantiate the lexer we will be using. - # (The lexer's __init__() function requires an openned file. - # Assuming __name__ == "__main__", then the name of that file should - # be the last remaining (unprocessed) argument in the argument list. - # Otherwise, then name of that file will be determined later by the - # python script which imports this module, so we let them handle it.) - - if len(argv) == 1: - raise InputError('Error: This program requires at least one argument\n' - ' the name of a file containing ttree template commands\n') - elif len(argv) == 2: - try: - settings.lex = TemplateLexer(open(argv[1], 'r'), argv[1]) # Parse text from file - except IOError: - sys.stderr.write('Error: unable to open file\n' - ' \"'+argv[1]+'\"\n' - ' for reading.\n') - sys.exit(1) - del(argv[1:2]) - - else: - # if there are more than 2 remaining arguments, - problem_args = ['\"'+arg+'\"' for arg in argv[1:]] - raise InputError('Syntax Error('+g_program_name+'):\n\n' - ' Problem with argument list.\n' - ' The remaining arguments are:\n\n' - ' '+(' '.join(problem_args))+'\n\n' - ' (The actual problem may be earlier in the argument list.\n' - ' If these arguments are source files, then keep in mind\n' - ' that this program can not parse multiple source files.)\n' - ' Check the syntax of the entire argument list.\n') - - - - if len(settings.ii_coords) == 0: - sys.stderr.write('########################################################\n' - '## WARNING: atom_style unspecified ##\n' - '## --> \"'+data_atoms+'\" column data has an unknown format ##\n' - '## Assuming atom_style = \"full\" ##\n' - # '########################################################\n' - # '## To specify the \"'+data_atoms+'\" column format you can: ##\n' - # '## 1) Use the -atomstyle \"STYLE\" argument ##\n' - # '## where \"STYLE\" is a string indicating a LAMMPS ##\n' - # '## atom_style, including hybrid styles.(Standard ##\n' - # '## atom styles defined in 2011 are supported.) ##\n' - # '## 2) Use the -atomstyle \"COL_LIST\" argument ##\n' - # '## where \"COL_LIST" is a quoted list of strings ##\n' - # '## indicating the name of each column. ##\n' - # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' - # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' - # '## are interpreted as direction vectors. ##\n' - # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' - # '## where \"cx cy cz\" is a list of integers ##\n' - # '## indicating the column numbers for the x,y,z ##\n' - # '## coordinates of each atom. ##\n' - # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' - # '## where \"cmux cmuy cmuz...\" is a list of ##\n' - # '## integers indicating the column numbers for ##\n' - # '## the vector that determines the direction of a ##\n' - # '## dipole or ellipsoid (ie. a rotateable vector).##\n' - # '## (More than one triplet can be specified. The ##\n' - # '## number of entries must be divisible by 3.) ##\n' - '########################################################\n') - - # The default atom_style is "full" - settings.column_names = AtomStyle2ColNames('full') - settings.ii_coords = ColNames2Coords(settings.column_names) - settings.ii_vects = ColNames2Vects(settings.column_names) - settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid(settings.column_names) - - - - - - - - - -def TransformAtomText(text, matrix): - """ Apply transformations to the coordinates and other vector degrees - of freedom stored in the \"Data Atoms\" section of a LAMMPS data file. - This is the \"text\" argument. - The \"matrix\" stores the aggregate sum of combined transformations - to be applied. - - """ - - #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') - - lines = text.split('\n') - - for i in range(0, len(lines)): - line_orig = lines[i] - ic = line_orig.find('#') - if ic != -1: - line = line_orig[:ic] - comment = ' '+line_orig[ic:].rstrip('\n') - else: - line = line_orig.rstrip('\n') - comment = '' - - columns = line.split() - if len(columns) > 0: - if len(columns) == len(settings.column_names)+3: - raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n' - ' within the \"'+data_atoms+'\" section of a LAMMPS data file.\n' - ' Instead please add the appropriate offsets (these offsets\n' - ' should be multiples of the cell size) to the atom coordinates\n' - ' in the data file, and eliminate the extra columns. Then try again.\n' - ' (If you get this message often, email me and I\'ll fix this limitation.)') - if len(columns) < len(settings.column_names): - raise InputError('Error: The number of columns in your data file does not\n' - ' match the LAMMPS atom_style you selected.\n' - ' Use the -atomstyle

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