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of conditions and the following disclaimer. - * Redistributions in binary form must reproduce the above copyright notice, - this list of 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 773464d01b..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] [-vmd] system.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 20b4d7ed2d..0000000000 --- a/tools/moltemplate/common/amber/README.TXT +++ /dev/null @@ -1,74 +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 - ------------- IMPORTANT ------------ - -BEFORE YOU RUN THIS SCRIPT, BE SURE TO CHANGE THE ORDER OF THE IMPROPER DIHEDRAL -PARAMETERS SO THAT THE "SPECIFIC" IMPROPER DIHEDRALS APPEAR LAST, AND THE -"GENERIC" IMPROPER DIHEDRALS APPEAR FIRST. - -For example replace these two lines: - -X -o -c -o 1.1 180. 2. JCC,7,(1986),230 -X -X -c -o 10.5 180. 2. JCC,7,(1986),230 - -with these two lines: - -X -X -c -o 10.5 180. 2. JCC,7,(1986),230 -X -o -c -o 1.1 180. 2. JCC,7,(1986),230 - -Why: -This is the order that moltemplate expects: generic first. specific last. -So far only the improper dihedral parameters in the gaff.dat file seem -to violate this order. The bonds, angles and dihedrals seem to obey this, -but check to make sure. - - -There is a discussion of these parameters here: -http://structbio.vanderbilt.edu/archives/amber-archive/2005/3444.php - -excerpt: - -> > In the parm99 file (for example), sometimes the wild-card is used, as it -> > is done in the following example: -> > -> > X -X -C -O 10.5 180. 2. JCC,7,(1986),230 -> > -> > The first example is the specific case while the second one is the generic -> > case. In page # 257 of the AMBER Manual, it is talking about Dihedral -> > Angle, and how these dihedral parameters are used to calculate the -> > energies. I am wondering what the difference between generic and specific -> > case is for improper torsions. -> -> "specific" torsions are search for first, and used if a match is found. If -> no match is found, then a search is made to see if a "generic" (aka wild-card) -> torsion with match. -> ...good luck...dac - -Good luck - --Andrew -2014-4-19 - diff --git a/tools/moltemplate/common/amber/amberparm2lt.sh b/tools/moltemplate/common/amber/amberparm2lt.sh deleted file mode 100755 index 7ef489d5f0..0000000000 --- a/tools/moltemplate/common/amber/amberparm2lt.sh +++ /dev/null @@ -1,203 +0,0 @@ -#!/bin/sh - -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 < /dev/null; then - echo "\nError: \"amberparm_mass_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_pair_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_pair_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_bond_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_bond_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_angle_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_angle_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi -if ! which ./amberparm_dihedral_to_lt.py > /dev/null; then - echo "\nError: \"amberparm_dihedral_to_lt.py\" not found.\n" >&2 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&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 - echo " (Try running this script from the directory containing amberparm2lt.sh)" >&2 - exit 2 -fi - - -#PARM_FILE='gaff.dat' -PARM_FILE=$1 - -# sections are separated by blank lines -# some sections have comment lines at the beginning - -# The 1st section is the mass (note: skip the first line) -tail -n +2 < "$PARM_FILE" | \ - awk -v n=1 '{if (NF==0) nblanks++; else {if (nblanks+1==n) print $0}}' \ - > "${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('interaction_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('interaction_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 742884e36a..0000000000 --- a/tools/moltemplate/common/amber/amberparm_improper_to_lt.py +++ /dev/null @@ -1,90 +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 - #sys.stdout.write(' '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') - # Oops. This is incorrect. - # In moltemplate, the central atom is the first atom, - # In "gaff.dat", the central atom is the third atom - # http://archive.ambermd.org/201307/0519.html - #impropertype = '@improper:'+atype3+'-'+atype1+'-'+atype2+'-'+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 (gaff_imp.py)") {\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') - # The improper-angle is the angle between the planes - # defined by at1,at2,at3, and at2,at3,at3 - # and we list the atoms in this order. - # NOTE: In "gaff.dat", the central atom is the third atom (at3) - # so we have to take this into account when matching atom order. - # http://archive.ambermd.org/201307/0519.html - - -sys.stdout.write(' } # (end of Impropers By Type)\n') -sys.stdout.write('\n') - -# NOTE: AMBER documentation is not clear how the improper angle is defined. -# It's not clear if we should be using the dihedral angle between -# planes I-J-K and J-K-L. As of 2014-4, improper_style cvff does this. -# Even if we create improper interactions with the angle defined between -# the wrong planes, at least the minima should be the same -# (0 degrees or 180 degrees). -# So I'm not too worried we are getting this detail wrong long as -# we generate new impropers realizing that the 3rd atom (K) is the -# central atom (according to AMBER conventions). -# -# http://structbio.vanderbilt.edu/archives/amber-archive/2007/0408.php -# -# Currently, we only apply improper torsional angles for atoms -# in a planar conformations. Is it clear? -# Junmei 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 209fd46c9c..0000000000 --- a/tools/moltemplate/common/amber/amberparm_pair_to_lt.py +++ /dev/null @@ -1,57 +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' -pair_style = 'lj/charmm/coul/long' - -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] - - # UGGHHH - - # OLD CODE: - #sig=tokens[1] - - # CORRECTION #1 - # It looks the number in this part of the file is an atom radii, not a - # diameter. In other words, this number is 0.5*sigma instead of sigma. - # So we multiply it by 2.0. - #sig=str(2.0*float(tokens[1])) - # - # CORRECTION #2 - # It also appears as though they are using this convention for LennardJones - # U(r)=epsilon*((s/r)^12-2*(s/r)^6) instead of 4*eps*((s/r)^12-(s/r)^6) - # ...where "s" is shorthand for "sigma".. - # This means we must ALSO multiply sigma in gaff.dat by 2**(-1.0/6) - # (This change makes the two U(r) formulas equivalent.) - - # I had to figure this out by iterations of trial and error. - # The official AMBER documentation is quite vague about the LJ parameters. - # My apologies to everyone effected by this bug! -Andrew 2014-5-19 - # http://ambermd.org/formats.html#parm.dat - # http://structbio.vanderbilt.edu/archives/amber-archive/2009/5072.php) - - sig=str(float(tokens[1])*2.0*pow(2.0, (-1.0/6.0))) - 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 a4da5f8d59..0000000000 --- a/tools/moltemplate/common/gaff.lt +++ /dev/null @@ -1,11782 +0,0 @@ -# This is the April 2014 version of GAFF (from AmberTools14). -# NOTE: Corrections were made to the amberparm2lt.sh converter on 2014-5-19, so -# this version of gaff.lt differs from earlier versions using the same source -#################################################################### -# 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 -# amber/amberparm2lt.sh gaff.dat GAFF > gaff.lt -#################################################################### -# 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/long 0.0157 2.47135304412 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0157 2.29317330049 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0157 2.11499355687 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0150 2.51055258772 # Spellmeyer, one electrowithdr. neighbor - pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0150 2.42146271591 # Spellmeyer, two electrowithdr. neighbor - pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0150 2.59964245953 # Spellmeyer - pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0157 2.64953278775 # OPLS - pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0157 1.06907846177 # !Ferguson base pair geom. - pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0000 0.0 # OPLS Jorgensen, JACS,110,(1988),1657 - pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0157 1.06907846177 # same to hs (be careful !) - pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0157 1.06907846177 # W. Cornell CH3SH --> CH3OH FEP - pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0000 0.0 # OPLS Jorgensen, JACS,110,(1988),1657 - pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0157 1.95997717991 # Veenstra et al JCC,8,(1992),963 - pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.2100 2.95992190115 # OPLS - pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.2104 3.06647338784 # OPLS - pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.1700 3.00001234347 # OPLS ether - pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.1520 3.15075240658 # TIP3P water model - pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.2100 3.39966950842 # cp C DLM 11/2007 well depth from OPLS replacing 0.0860 - pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0860 3.39966950842 # sp2 atom in the middle of C=CD-CD=C - pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1094 3.39966950842 # OPLS - pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.2100 3.39966950842 # DLM 12/2007 as c1 - pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.2100 3.39966950842 # DLM 12/2007 as c1 - pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0860 3.39966950842 # OPLS - pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.1700 3.24999852378 # OPLS - pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2500 3.56359487256 # W. Cornell CH3SH and CH3SCH3 FEP's - pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2000 3.74177461619 # JCC,7,(1986),230; - pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.061 3.11814551349 # Gough et al. JCC 13,(1992),963. - pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.265 3.47094140587 # Fox, JPCB,102,8070,(98),flex.mdl CHCl3 - pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.420 3.59923082129 # Junmei, 2010 - pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.50 3.830864488 # 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:hw-hw harmonic 553.0 1.5136 # 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 461.8 1.3980 # CORR 28 - bond_coeff @bond:ca-cq harmonic 461.8 1.3980 # CORR 28 - 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 387.9 1.4532 # CORR 249 - bond_coeff @bond:cc-cf harmonic 511.3 1.3666 # CORR 70 - 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 # CORR 66 - bond_coeff @bond:cc-cx harmonic 366.6 1.4715 # CORR 24 - 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 573.8 1.2917 # CORR 81 - 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 565.4 1.2960 # CORR 23 - 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 408.5 1.3451 # CORR 121 - 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 248.1 1.7834 # CORR 55 - 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 511.3 1.3666 # CORR 70 - bond_coeff @bond:cd-cf harmonic 387.9 1.4532 # CORR 249 - 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 317.1 1.7359 # CORR 66 - bond_coeff @bond:cd-cx harmonic 366.6 1.4715 # CORR 24 - 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 573.8 1.2917 # CORR 81 - 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 565.4 1.2960 # CORR 23 - bond_coeff @bond:cd-nh harmonic 449.0 1.3640 # SOURCE3 6 0.0040 - bond_coeff @bond:cd-oh harmonic 408.5 1.3451 # CORR 121 - 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 248.1 1.7834 # CORR 55 - 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 337.4 1.0919 # CORR 144 - bond_coeff @bond:ce-ha harmonic 341.5 1.0890 # SOURCE3 55 0.0056 - bond_coeff @bond:ce-n1 harmonic 536.1 1.3113 # CORR 13 - bond_coeff @bond:ce-n2 harmonic 599.8 1.2790 # SOURCE1 75 0.0000 - bond_coeff @bond:ce-n harmonic 368.9 1.4249 # CORR 136 - 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 574.0 1.2916 # CORR 42 - bond_coeff @bond:ce-nh harmonic 412.3 1.3901 # CORR 168 - bond_coeff @bond:ce-oh harmonic 402.9 1.3493 # CORR 37 - bond_coeff @bond:ce-os harmonic 372.8 1.3727 # CORR 45 - 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 337.4 1.0919 # CORR 144 - bond_coeff @bond:cf-ha harmonic 341.5 1.0890 # SOURCE3 55 0.0056 - bond_coeff @bond:cf-n1 harmonic 536.1 1.3113 # CORR 13 - bond_coeff @bond:cf-n2 harmonic 599.8 1.2790 # SOURCE1 75 same_as_ce-n2 - bond_coeff @bond:cf-n harmonic 368.9 1.4249 # CORR 136 - bond_coeff @bond:cf-ne harmonic 574.0 1.2916 # CORR 42 - bond_coeff @bond:cf-nf harmonic 381.8 1.4140 # SOURCE3 7 same_as_ce-ne - bond_coeff @bond:cf-nh harmonic 412.3 1.3901 # CORR 168 - bond_coeff @bond:cf-oh harmonic 402.9 1.3493 # CORR 37 - bond_coeff @bond:cf-os harmonic 372.8 1.3727 # CORR 45 - 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 412.1 1.3906 # CORR 124 - bond_coeff @bond:c-nd harmonic 412.1 1.3906 # CORR 124 - bond_coeff @bond:c-ne harmonic 408.2 1.3932 # CORR 52 - bond_coeff @bond:c-nf harmonic 408.2 1.3932 # CORR 52 - 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 523.7 1.3568 # CORR 76 - bond_coeff @bond:n-nd harmonic 523.7 1.3568 # CORR 76 - 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-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 - bond_coeff @bond:br-cd harmonic 277.6 1.8847 # NEW 39 - bond_coeff @bond:c1-cf harmonic 607.4 1.3153 # NEW 6 - bond_coeff @bond:cd-f harmonic 368.6 1.3401 # NEW 24 - bond_coeff @bond:cd-n4 harmonic 299.0 1.4930 # NEW 7 - bond_coeff @bond:cd-nf harmonic 427.4 1.3790 # NEW 30 - bond_coeff @bond:cd-no harmonic 367.4 1.4262 # NEW 133 - bond_coeff @bond:cd-sh harmonic 257.9 1.7681 # NEW 8 - bond_coeff @bond:cd-sx harmonic 231.3 1.8113 # NEW 16 - bond_coeff @bond:cc-cy harmonic 330.9 1.5054 # NEW 10 - bond_coeff @bond:cf-cl harmonic 292.6 1.7671 # NEW 24 - bond_coeff @bond:cf-cx harmonic 337.0 1.4993 # NEW 5 - bond_coeff @bond:cf-cy harmonic 323.0 1.5135 # NEW 17 - bond_coeff @bond:cf-na harmonic 373.8 1.4207 # NEW 5 - bond_coeff @bond:cf-ss harmonic 243.6 1.7906 # NEW 10 - bond_coeff @bond:cq-na harmonic 420.5 1.3840 # NEW 7 - bond_coeff @bond:cq-nb harmonic 486.7 1.3398 # NEW 70 - } # (end of bond_coeffs) - - write_once("Data Bonds By Type") { - @bond:ow-hw @atom:ow @atom:hw - @bond:hw-hw @atom:hw @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-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 - @bond:br-cd @atom:br @atom:cd - @bond:c1-cf @atom:c1 @atom:cf - @bond:cd-f @atom:cd @atom:f - @bond:cd-n4 @atom:cd @atom:n4 - @bond:cd-nf @atom:cd @atom:nf - @bond:cd-no @atom:cd @atom:no - @bond:cd-sh @atom:cd @atom:sh - @bond:cd-sx @atom:cd @atom:sx - @bond:cc-cy @atom:cc @atom:cy - @bond:cf-cl @atom:cf @atom:cl - @bond:cf-cx @atom:cf @atom:cx - @bond:cf-cy @atom:cf @atom:cy - @bond:cf-na @atom:cf @atom:na - @bond:cf-ss @atom:cf @atom:ss - @bond:cq-na @atom:cq @atom:na - @bond:cq-nb @atom:cq @atom:nb - } # (end of Bonds By Type) - - write_once("In Settings") { - angle_coeff @angle:hw-ow-hw harmonic 100.00 104.52 # AMBER 1 TIP3P_water - angle_coeff @angle:hw-hw-ow harmonic 0.00 127.74 # AMBER 1 (found_in_crystallographic_water_with_3_bonds) - angle_coeff @angle:br-c1-br harmonic 57.76 180.00 # Guess 0 - angle_coeff @angle:br-c1-c1 harmonic 54.93 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-c1 harmonic 64.41 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-c2 harmonic 60.84 180.00 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-c3 harmonic 56.28 178.46 # SOURCE4 188 0.6631 - angle_coeff @angle:c1-c1-ca harmonic 56.92 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-cl harmonic 51.40 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-f harmonic 61.02 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-ha harmonic 44.84 178.38 # SOURCE3 41 2.0683 - angle_coeff @angle:c1-c1-hc harmonic 44.73 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-i harmonic 49.80 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-n1 harmonic 67.17 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n2 harmonic 65.17 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n3 harmonic 59.77 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-n4 harmonic 59.09 179.56 # SOURCE3 3 0.3096 - angle_coeff @angle:c1-c1-n harmonic 62.13 177.18 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-na harmonic 61.23 176.75 # SOURCE3 8 2.9328 - angle_coeff @angle:c1-c1-nh harmonic 61.44 179.27 # SOURCE3 3 0.2357 - angle_coeff @angle:c1-c1-no harmonic 59.38 180.00 # SOURCE3 3 0.0000 - angle_coeff @angle:c1-c1-o harmonic 66.79 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-oh harmonic 62.70 176.65 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-os harmonic 62.77 176.42 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-p2 harmonic 65.19 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-p3 harmonic 66.41 169.63 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-p4 harmonic 64.47 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-p5 harmonic 66.52 176.17 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s4 harmonic 54.12 167.47 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s6 harmonic 53.74 174.38 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-c1-s harmonic 55.65 179.97 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c1-sh harmonic 54.14 180.00 # SOURCE3 1 - angle_coeff @angle:c1-c1-ss harmonic 55.22 173.22 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c1-c2 harmonic 58.20 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c1-ce harmonic 58.18 179.01 # SOURCE4 6 0.4656 - angle_coeff @angle:c2-c1-n1 harmonic 63.14 180.00 # HF/6-31G* 1 - angle_coeff @angle:c2-c1-o harmonic 63.07 179.50 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-c1-s2 harmonic 56.73 172.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c1-c3 harmonic 51.75 180.00 # Guess 0 - angle_coeff @angle:c3-c1-cg harmonic 55.79 178.52 # SOURCE4 39 0.5063 - angle_coeff @angle:c3-c1-n1 harmonic 58.10 178.50 # SOURCE4 77 0.5443 - angle_coeff @angle:ca-c1-ca harmonic 52.83 180.00 # Guess 0 - angle_coeff @angle:c-c1-c1 harmonic 56.33 180.00 # SOURCE3 1 - angle_coeff @angle:cg-c1-ha harmonic 43.98 177.41 # SOURCE3 22 2.4947 - angle_coeff @angle:ch-c1-ha harmonic 43.98 177.41 # SOURCE3 22 same_as_cg-c1-ha - angle_coeff @angle:cl-c1-cl harmonic 46.64 180.00 # Guess 0 - angle_coeff @angle:f-c1-f harmonic 58.19 180.00 # Guess 0 - angle_coeff @angle:i-c1-i harmonic 53.41 180.00 # Guess 0 - angle_coeff @angle:n1-c1-n1 harmonic 93.20 102.01 # SOURCE3 1 - angle_coeff @angle:n1-c1-n3 harmonic 63.71 169.70 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-c1-nh harmonic 64.02 177.43 # SOURCE4 7 0.7877 - angle_coeff @angle:n1-c1-os harmonic 64.72 178.59 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c1-p3 harmonic 67.69 171.20 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-c1-ss harmonic 55.82 178.68 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c1-n2 harmonic 65.99 180.00 # Guess 0 - angle_coeff @angle:n2-c1-o harmonic 69.15 171.79 # SOURCE3 2 0.3594 - angle_coeff @angle:n2-c1-s harmonic 57.48 176.01 # SOURCE4 9 0.1123 - angle_coeff @angle:n3-c1-n3 harmonic 57.36 180.00 # Guess 0 - angle_coeff @angle:n4-c1-n4 harmonic 56.35 180.00 # Guess 0 - angle_coeff @angle:na-c1-na harmonic 58.62 180.00 # Guess 0 - angle_coeff @angle:ne-c1-o harmonic 69.39 172.33 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-c1-s harmonic 57.59 175.81 # SOURCE4 8 0.2356 - angle_coeff @angle:nf-c1-o harmonic 69.39 172.33 # SOURCE3 1 same_as_ne-c1-o - angle_coeff @angle:nh-c1-nh harmonic 59.55 180.00 # Guess 0 - angle_coeff @angle:n-c1-n harmonic 60.03 180.00 # Guess 0 - angle_coeff @angle:no-c1-no harmonic 56.83 180.00 # Guess 0 - angle_coeff @angle:oh-c1-oh harmonic 60.91 180.00 # Guess 0 - angle_coeff @angle:o-c1-o harmonic 69.27 180.00 # Guess 0 - angle_coeff @angle:os-c1-os harmonic 60.96 180.00 # Guess 0 - angle_coeff @angle:p2-c1-p2 harmonic 80.59 180.00 # Guess 0 - angle_coeff @angle:p3-c1-p3 harmonic 79.69 180.00 # Guess 0 - angle_coeff @angle:p4-c1-p4 harmonic 79.69 180.00 # Guess 0 - angle_coeff @angle:p5-c1-p5 harmonic 81.37 180.00 # Guess 0 - angle_coeff @angle:s2-c1-s2 harmonic 55.83 180.00 # Guess 0 - angle_coeff @angle:s4-c1-s4 harmonic 51.00 180.00 # Guess 0 - angle_coeff @angle:s6-c1-s6 harmonic 51.72 180.00 # Guess 0 - angle_coeff @angle:sh-c1-sh harmonic 53.01 180.00 # Guess 0 - angle_coeff @angle:s-c1-s harmonic 54.63 180.00 # Guess 0 - angle_coeff @angle:ss-c1-ss harmonic 53.04 180.00 # Guess 0 - angle_coeff @angle:br-c2-br harmonic 68.56 115.06 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c2-c2 harmonic 63.97 118.96 # SOURCE4 6 0.4902 - angle_coeff @angle:br-c2-c3 harmonic 63.71 115.33 # SOURCE4 6 0.5872 - angle_coeff @angle:br-c2-ce harmonic 63.21 121.59 # SOURCE4 7 0.7078 - angle_coeff @angle:br-c2-h4 harmonic 43.04 113.94 # SOURCE4 6 0.4017 - angle_coeff @angle:br-c2-ha harmonic 43.18 113.28 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-c2-c1 harmonic 72.26 116.77 # SOURCE3 1 - angle_coeff @angle:c1-c2-c2 harmonic 70.34 121.62 # SOURCE3 1 - angle_coeff @angle:c1-c2-c3 harmonic 64.22 124.92 # SOURCE4 17 0.7576 - angle_coeff @angle:c1-c2-f harmonic 67.99 124.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-c2-ha harmonic 50.43 121.37 # SOURCE3 8 0.0055 - angle_coeff @angle:c2-c2-c2 harmonic 69.84 121.81 # SOURCE3 10 0.3843 - angle_coeff @angle:c2-c2-c3 harmonic 64.33 123.42 # SOURCE3 41 2.6057 - angle_coeff @angle:c2-c2-ca harmonic 66.88 117.00 # SOURCE3 1 - angle_coeff @angle:c2-c2-cc harmonic 70.22 117.21 # SOURCE3 2 0.3418 - angle_coeff @angle:c2-c2-cd harmonic 70.22 117.21 # SOURCE3 2 same_as_c2-c2-cc - angle_coeff @angle:c2-c2-cl harmonic 58.43 122.85 # SOURCE4 23 0.6711 - angle_coeff @angle:c2-c2-cx harmonic 64.50 125.40 # SOURCE4 12 1.8494 - angle_coeff @angle:c2-c2-cy harmonic 70.42 103.30 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-c2-f harmonic 68.11 122.92 # SOURCE4 12 0.5301 - angle_coeff @angle:c2-c2-h4 harmonic 49.75 122.54 # SOURCE4 69 1.1900 - angle_coeff @angle:c2-c2-ha harmonic 50.04 120.94 # SOURCE3 254 1.3150 - angle_coeff @angle:c2-c2-hc harmonic 50.30 119.70 # SOURCE3 1 - angle_coeff @angle:c2-c2-hx harmonic 48.98 126.45 # SOURCE3 3 0.0219 - angle_coeff @angle:c2-c2-i harmonic 56.28 121.03 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c2-n1 harmonic 71.69 122.98 # HF/6-31G* 1 - angle_coeff @angle:c2-c2-n2 harmonic 71.29 126.01 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c2-n3 harmonic 70.33 124.55 # SOURCE3 1 - angle_coeff @angle:c2-c2-n4 harmonic 67.18 121.52 # SOURCE3 5 1.2656 - angle_coeff @angle:c2-c2-n harmonic 68.86 123.20 # SOURCE4 15 1.8657 - angle_coeff @angle:c2-c2-na harmonic 69.83 121.38 # SOURCE3 26 6.9463 - angle_coeff @angle:c2-c2-nh harmonic 69.80 124.99 # SOURCE3 7 0.9929 - angle_coeff @angle:c2-c2-no harmonic 67.52 124.09 # SOURCE4 6 1.2772 - angle_coeff @angle:c2-c2-o harmonic 71.92 130.89 # SOURCE3 2 0.0201 - angle_coeff @angle:c2-c2-oh harmonic 71.64 122.07 # SOURCE4 6 1.0883 - angle_coeff @angle:c2-c2-os harmonic 71.04 121.89 # SOURCE4 33 1.3457 - angle_coeff @angle:c2-c2-p2 harmonic 84.73 115.10 # SOURCE3 1 - angle_coeff @angle:c2-c2-p3 harmonic 75.19 124.83 # SOURCE3 5 2.1222 - angle_coeff @angle:c2-c2-p4 harmonic 77.22 119.76 # SOURCE3 1 - angle_coeff @angle:c2-c2-p5 harmonic 73.70 125.97 # SOURCE3 1 - angle_coeff @angle:c2-c2-s4 harmonic 62.85 119.84 # SOURCE3 1 - angle_coeff @angle:c2-c2-s6 harmonic 62.81 120.01 # SOURCE3 1 - angle_coeff @angle:c2-c2-s harmonic 61.25 129.37 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c2-sh harmonic 60.87 125.70 # SOURCE3 3 1.3390 - angle_coeff @angle:c2-c2-ss harmonic 62.79 122.86 # SOURCE4 13 1.7467 - angle_coeff @angle:c3-c2-c3 harmonic 62.70 116.52 # SOURCE3 15 3.1001 - angle_coeff @angle:c3-c2-cc harmonic 63.22 125.39 # CORR 27 - angle_coeff @angle:c3-c2-cd harmonic 63.22 125.39 # CORR 27 - angle_coeff @angle:c3-c2-ce harmonic 64.17 123.08 # CORR 1288 - angle_coeff @angle:c3-c2-cf harmonic 64.17 123.08 # CORR 1288 - angle_coeff @angle:c3-c2-h4 harmonic 45.30 119.25 # SOURCE4 22 2.1707 - angle_coeff @angle:c3-c2-ha harmonic 45.66 117.30 # SOURCE3 33 1.7453 - angle_coeff @angle:c3-c2-hc harmonic 45.15 120.00 # SOURCE3 1 - angle_coeff @angle:c3-c2-n2 harmonic 66.47 123.52 # SOURCE4 141 2.2935 - angle_coeff @angle:c3-c2-n harmonic 66.79 114.80 # SOURCE4 12 1.8112 - angle_coeff @angle:c3-c2-na harmonic 64.95 122.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c2-ne harmonic 66.96 122.15 # SOURCE3 4 0.2197 - angle_coeff @angle:c3-c2-nf harmonic 66.96 122.15 # SOURCE3 4 same_as_c3-c2-ne - angle_coeff @angle:c3-c2-nh harmonic 66.69 118.59 # SOURCE3 6 2.2622 - angle_coeff @angle:c3-c2-o harmonic 67.88 123.18 # SOURCE4 5 0.9226 - angle_coeff @angle:c3-c2-oh harmonic 68.50 115.04 # SOURCE4 36 2.0110 - angle_coeff @angle:c3-c2-os harmonic 68.77 112.69 # SOURCE4 50 2.4254 - angle_coeff @angle:c3-c2-p2 harmonic 78.98 122.74 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c2-s harmonic 62.79 115.44 # SOURCE3 2 0.0115 - angle_coeff @angle:c3-c2-ss harmonic 61.62 119.66 # SOURCE4 45 1.9732 - angle_coeff @angle:ca-c2-ca harmonic 63.51 117.88 # SOURCE3 1 - angle_coeff @angle:ca-c2-hc harmonic 45.28 123.30 # SOURCE3 1 - angle_coeff @angle:c-c2-c2 harmonic 67.93 120.70 # SOURCE3 1 - angle_coeff @angle:c-c2-c3 harmonic 63.87 119.70 # SOURCE3 1 - angle_coeff @angle:c-c2-c harmonic 66.57 118.88 # SOURCE3 1 - angle_coeff @angle:cc-c2-h4 harmonic 49.19 120.33 # SOURCE4 7 0.0865 - angle_coeff @angle:cc-c2-ha harmonic 49.07 120.76 # SOURCE3 11 1.4155 - angle_coeff @angle:cc-c2-nh harmonic 69.46 122.96 # SOURCE4 10 0.7347 - angle_coeff @angle:cc-c2-o harmonic 72.80 123.59 # SOURCE4 6 0.0560 - angle_coeff @angle:cd-c2-ha harmonic 49.07 120.76 # SOURCE3 11 1.4155 - angle_coeff @angle:ce-c2-cl harmonic 58.06 123.90 # SOURCE4 11 0.3570 - angle_coeff @angle:ce-c2-h4 harmonic 49.38 122.29 # SOURCE4 75 1.4008 - angle_coeff @angle:ce-c2-ha harmonic 49.57 121.19 # SOURCE3 122 0.5318 - angle_coeff @angle:ce-c2-na harmonic 68.82 123.71 # SOURCE4 6 2.0109 - angle_coeff @angle:ce-c2-nh harmonic 70.64 120.72 # SOURCE4 93 2.2537 - angle_coeff @angle:ce-c2-no harmonic 68.45 119.65 # SOURCE4 5 0.9817 - angle_coeff @angle:ce-c2-o harmonic 73.66 123.08 # SOURCE4 5 0.2391 - angle_coeff @angle:ce-c2-oh harmonic 70.90 123.27 # SOURCE4 42 1.8111 - angle_coeff @angle:ce-c2-os harmonic 70.47 122.52 # SOURCE4 51 2.4680 - angle_coeff @angle:cf-c2-ha harmonic 49.57 121.19 # SOURCE3 122 same_as_ce-c2-ha - angle_coeff @angle:c-c2-ha harmonic 47.67 121.33 # SOURCE3 4 0.2462 - angle_coeff @angle:c-c2-hc harmonic 48.00 119.70 # SOURCE3 1 - angle_coeff @angle:cl-c2-cl harmonic 55.44 114.27 # SOURCE4 10 0.5850 - angle_coeff @angle:cl-c2-h4 harmonic 40.76 113.77 # SOURCE4 9 0.6228 - angle_coeff @angle:cl-c2-ha harmonic 40.86 113.20 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-c2-ha harmonic 46.61 115.89 # SOURCE4 15 0.3682 - angle_coeff @angle:f-c2-f harmonic 70.67 109.60 # SOURCE2 2 0.6000 - angle_coeff @angle:f-c2-ha harmonic 51.25 110.00 # SOURCE2 1 0.0000 - angle_coeff @angle:h4-c2-n2 harmonic 52.40 120.69 # SOURCE4 13 1.3105 - angle_coeff @angle:h4-c2-n harmonic 50.48 113.57 # SOURCE4 26 1.0283 - angle_coeff @angle:h4-c2-na harmonic 51.03 113.22 # SOURCE4 9 0.6345 - angle_coeff @angle:h4-c2-ne harmonic 52.87 119.63 # SOURCE4 10 1.6786 - angle_coeff @angle:h4-c2-nh harmonic 51.55 115.64 # SOURCE4 31 1.0081 - angle_coeff @angle:h4-c2-no harmonic 49.39 113.38 # SOURCE4 6 0.1240 - angle_coeff @angle:h4-c2-os harmonic 52.23 113.70 # SOURCE3 13 2.0464 - angle_coeff @angle:h4-c2-ss harmonic 42.85 118.47 # SOURCE3 9 2.5335 - angle_coeff @angle:h5-c2-n2 harmonic 52.41 120.16 # SOURCE4 27 1.8999 - angle_coeff @angle:h5-c2-na harmonic 48.23 126.39 # SOURCE3 4 0.3299 - angle_coeff @angle:h5-c2-ne harmonic 52.76 119.62 # SOURCE4 17 1.3235 - angle_coeff @angle:h5-c2-nh harmonic 51.85 113.93 # SOURCE4 50 0.8394 - angle_coeff @angle:ha-c2-ha harmonic 38.02 117.65 # SOURCE3 349 1.3426 - angle_coeff @angle:ha-c2-n1 harmonic 51.83 120.76 # SOURCE3 8 0.6632 - angle_coeff @angle:ha-c2-n2 harmonic 52.39 120.54 # SOURCE3 92 1.4571 - angle_coeff @angle:ha-c2-n3 harmonic 52.44 113.54 # SOURCE3 1 - angle_coeff @angle:ha-c2-n harmonic 50.49 113.40 # SOURCE3 4 1.2182 - angle_coeff @angle:ha-c2-na harmonic 51.18 112.42 # SOURCE3 8 0.6507 - angle_coeff @angle:ha-c2-ne harmonic 52.48 121.18 # SOURCE3 68 0.6824 - angle_coeff @angle:ha-c2-nf harmonic 52.48 121.18 # SOURCE3 68 same_as_ha-c2-ne - angle_coeff @angle:ha-c2-nh harmonic 51.29 116.68 # SOURCE3 13 2.5734 - angle_coeff @angle:ha-c2-no harmonic 49.64 112.14 # SOURCE3 2 0.0264 - angle_coeff @angle:ha-c2-o harmonic 55.30 117.23 # SOURCE3 2 0.0201 - angle_coeff @angle:ha-c2-oh harmonic 52.34 116.18 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-os harmonic 52.43 112.69 # SOURCE3 13 2.5851 - angle_coeff @angle:ha-c2-p2 harmonic 55.74 121.48 # SOURCE3 122 0.4329 - angle_coeff @angle:ha-c2-p3 harmonic 52.04 114.31 # SOURCE3 3 0.0000 - angle_coeff @angle:ha-c2-p4 harmonic 51.62 117.86 # SOURCE3 1 - angle_coeff @angle:ha-c2-p5 harmonic 49.81 120.10 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-pe harmonic 55.05 121.46 # SOURCE3 104 0.7821 - angle_coeff @angle:ha-c2-pf harmonic 55.05 121.46 # SOURCE3 104 same_as_ha-c2-pe - angle_coeff @angle:ha-c2-s2 harmonic 46.19 118.74 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s4 harmonic 42.81 115.30 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s harmonic 43.42 115.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-s6 harmonic 42.58 116.60 # SOURCE3 2 0.0000 - angle_coeff @angle:ha-c2-sh harmonic 43.04 111.74 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-c2-ss harmonic 43.18 116.72 # SOURCE3 7 2.7543 - angle_coeff @angle:hc-c2-hc harmonic 37.81 118.92 # SOURCE3 1 - angle_coeff @angle:hc-c2-n2 harmonic 52.42 120.40 # SOURCE3 1 - angle_coeff @angle:hc-c2-n harmonic 50.35 114.04 # SOURCE3 1 - angle_coeff @angle:hc-c2-na harmonic 49.73 119.10 # SOURCE3 1 - angle_coeff @angle:hc-c2-nh harmonic 52.03 113.36 # SOURCE3 1 - angle_coeff @angle:hc-c2-no harmonic 49.64 112.12 # SOURCE3 1 - angle_coeff @angle:hc-c2-oh harmonic 52.33 116.22 # SOURCE3 1 - angle_coeff @angle:hc-c2-os harmonic 51.65 116.11 # SOURCE3 1 - angle_coeff @angle:hc-c2-p3 harmonic 51.40 117.19 # SOURCE3 1 - angle_coeff @angle:hc-c2-p5 harmonic 49.92 119.58 # SOURCE3 1 - angle_coeff @angle:hc-c2-s4 harmonic 42.66 116.12 # SOURCE3 1 - angle_coeff @angle:hc-c2-s6 harmonic 42.79 115.45 # SOURCE3 1 - angle_coeff @angle:hc-c2-sh harmonic 42.31 115.63 # SOURCE3 1 - angle_coeff @angle:hc-c2-ss harmonic 43.38 115.62 # SOURCE3 1 - angle_coeff @angle:hx-c2-n4 harmonic 48.42 113.03 # SOURCE3 3 0.3873 - angle_coeff @angle:i-c2-i harmonic 60.96 117.94 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c2-n1 harmonic 73.61 124.15 # HF/6-31G* 1 - angle_coeff @angle:n2-c2-n2 harmonic 77.96 113.82 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-n4 harmonic 72.03 113.05 # SOURCE4 6 0.3318 - angle_coeff @angle:n2-c2-na harmonic 71.71 123.62 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-nh harmonic 72.62 124.27 # SOURCE3 12 2.4114 - angle_coeff @angle:n2-c2-oh harmonic 74.36 122.08 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c2-os harmonic 74.32 119.82 # SOURCE4 20 1.2664 - angle_coeff @angle:n2-c2-ss harmonic 62.86 129.77 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-c2-n3 harmonic 73.45 118.47 # SOURCE3 1 - angle_coeff @angle:n4-c2-n4 harmonic 67.72 113.93 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-c2-ss harmonic 64.40 116.26 # SOURCE4 7 2.4226 - angle_coeff @angle:na-c2-na harmonic 73.65 109.33 # SOURCE3 3 3.0187 - angle_coeff @angle:ne-c2-nh harmonic 73.03 123.56 # CORR 128 - angle_coeff @angle:ne-c2-os harmonic 74.86 118.76 # SOURCE4 5 0.3382 - angle_coeff @angle:ne-c2-ss harmonic 65.41 120.06 # SOURCE4 9 1.3423 - angle_coeff @angle:nf-c2-nh harmonic 73.03 123.56 # CORR 128 - angle_coeff @angle:nh-c2-nh harmonic 74.46 112.72 # SOURCE4 257 1.8176 - angle_coeff @angle:nh-c2-oh harmonic 74.05 117.16 # SOURCE4 7 0.8698 - angle_coeff @angle:nh-c2-os harmonic 74.32 114.29 # SOURCE4 18 1.0900 - angle_coeff @angle:nh-c2-ss harmonic 67.23 111.55 # SOURCE4 37 1.1778 - angle_coeff @angle:n-c2-n2 harmonic 70.56 125.95 # SOURCE3 2 5.0202 - angle_coeff @angle:n-c2-n harmonic 71.55 113.23 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-na harmonic 74.57 105.42 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-ne harmonic 70.89 125.38 # SOURCE4 10 1.6819 - angle_coeff @angle:n-c2-nh harmonic 74.20 109.14 # SOURCE4 22 1.5634 - angle_coeff @angle:no-c2-no harmonic 69.43 113.90 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c2-ss harmonic 66.83 111.06 # SOURCE4 9 0.5522 - angle_coeff @angle:oh-c2-oh harmonic 76.03 114.33 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c2-o harmonic 80.23 121.69 # SOURCE3 1 - angle_coeff @angle:o-c2-oh harmonic 76.69 121.23 # SOURCE4 6 0.0958 - angle_coeff @angle:o-c2-s harmonic 64.15 127.68 # SOURCE3 2 0.0547 - angle_coeff @angle:os-c2-os harmonic 74.21 115.80 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-c2-p2 harmonic 100.59 129.80 # SOURCE3 1 - angle_coeff @angle:p3-c2-p3 harmonic 97.08 115.54 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c2-p5 harmonic 92.92 121.85 # SOURCE3 1 - angle_coeff @angle:s4-c2-s4 harmonic 61.89 120.32 # SOURCE3 1 - angle_coeff @angle:s4-c2-s6 harmonic 61.98 119.95 # SOURCE3 1 - angle_coeff @angle:s6-c2-s6 harmonic 61.98 119.97 # SOURCE3 1 - angle_coeff @angle:sh-c2-sh harmonic 63.96 110.48 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c2-ss harmonic 62.65 117.82 # SOURCE3 1 - angle_coeff @angle:s-c2-s harmonic 62.47 121.67 # SOURCE3 1 - angle_coeff @angle:ss-c2-ss harmonic 62.77 120.24 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c3-br harmonic 67.46 109.03 # SOURCE4 6 0.5435 - angle_coeff @angle:br-c3-c1 harmonic 62.77 111.80 # SOURCE2 3 0.2160 - angle_coeff @angle:br-c3-c3 harmonic 63.03 109.25 # SOURCE3 10 0.5685 - angle_coeff @angle:br-c3-c harmonic 62.92 110.37 # SOURCE4 13 2.4747 - angle_coeff @angle:br-c3-h1 harmonic 43.12 103.04 # SOURCE3 5 0.3092 - angle_coeff @angle:br-c3-h2 harmonic 42.34 107.10 # SOURCE4 7 0.2378 - angle_coeff @angle:br-c3-hc harmonic 42.40 106.50 # SOURCE3 1 - angle_coeff @angle:c1-c3-c1 harmonic 66.50 109.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-c3-c2 harmonic 65.00 111.11 # SOURCE4 12 0.7366 - angle_coeff @angle:c1-c3-c3 harmonic 64.29 111.42 # SOURCE4 197 1.2106 - angle_coeff @angle:c1-c3-ca harmonic 64.93 110.95 # SOURCE4 28 1.1203 - angle_coeff @angle:c1-c3-cc harmonic 64.32 114.20 # CORR 13 - angle_coeff @angle:c1-c3-cd harmonic 64.32 114.20 # CORR 13 - angle_coeff @angle:c1-c3-cl harmonic 58.49 110.63 # SOURCE2 3 1.2257 - angle_coeff @angle:c1-c3-h1 harmonic 48.35 109.29 # SOURCE4 133 0.5701 - angle_coeff @angle:c1-c3-hc harmonic 48.25 109.75 # SOURCE3 12 0.8436 - angle_coeff @angle:c1-c3-hx harmonic 47.76 112.05 # SOURCE4 17 0.2587 - angle_coeff @angle:c1-c3-n3 harmonic 67.03 112.59 # SOURCE4 28 0.9555 - angle_coeff @angle:c1-c3-n4 harmonic 66.53 112.04 # SOURCE4 11 0.5701 - angle_coeff @angle:c1-c3-n harmonic 67.41 112.08 # SOURCE4 18 0.9568 - angle_coeff @angle:c1-c3-nh harmonic 67.25 112.79 # SOURCE4 8 0.9453 - angle_coeff @angle:c1-c3-oh harmonic 69.49 109.14 # SOURCE4 39 0.6500 - angle_coeff @angle:c1-c3-os harmonic 69.27 108.88 # SOURCE4 31 0.9597 - angle_coeff @angle:c2-c3-c2 harmonic 63.93 112.08 # SOURCE4 153 0.7742 - angle_coeff @angle:c2-c3-c3 harmonic 63.53 111.44 # SOURCE4 2891 1.7167 - angle_coeff @angle:c2-c3-ca harmonic 63.71 112.45 # SOURCE4 141 1.6755 - angle_coeff @angle:c2-c3-cc harmonic 64.24 111.64 # CORR 32 - angle_coeff @angle:c2-c3-cd harmonic 64.24 111.64 # CORR 32 - angle_coeff @angle:c2-c3-ce harmonic 64.05 111.87 # CORR 38 - angle_coeff @angle:c2-c3-cf harmonic 64.05 111.87 # CORR 38 - angle_coeff @angle:c2-c3-cl harmonic 57.71 112.07 # SOURCE4 6 0.9936 - angle_coeff @angle:c2-c3-cx harmonic 63.65 112.62 # SOURCE4 17 1.3287 - angle_coeff @angle:c2-c3-cy harmonic 66.76 101.33 # SOURCE4 58 0.9262 - angle_coeff @angle:c2-c3-f harmonic 66.52 110.96 # SOURCE4 25 0.2829 - angle_coeff @angle:c2-c3-h1 harmonic 47.03 110.46 # SOURCE3 17 1.1525 - angle_coeff @angle:c2-c3-h2 harmonic 46.84 111.19 # SOURCE4 17 0.8311 - angle_coeff @angle:c2-c3-hc harmonic 47.03 110.49 # SOURCE3 159 0.7479 - angle_coeff @angle:c2-c3-hx harmonic 46.83 111.45 # SOURCE4 20 0.9004 - angle_coeff @angle:c2-c3-n2 harmonic 67.09 108.99 # SOURCE4 10 1.2025 - angle_coeff @angle:c2-c3-n3 harmonic 66.47 111.52 # SOURCE4 158 1.4012 - angle_coeff @angle:c2-c3-n harmonic 66.73 111.38 # SOURCE4 67 1.7559 - angle_coeff @angle:c2-c3-na harmonic 66.24 113.30 # SOURCE4 27 1.2945 - angle_coeff @angle:c2-c3-nh harmonic 67.10 110.27 # SOURCE4 56 1.8018 - angle_coeff @angle:c2-c3-oh harmonic 68.18 110.21 # SOURCE4 220 1.4197 - angle_coeff @angle:c2-c3-os harmonic 68.45 108.48 # SOURCE4 204 1.6082 - angle_coeff @angle:c2-c3-s4 harmonic 62.57 109.73 # SOURCE4 6 0.1722 - angle_coeff @angle:c2-c3-ss harmonic 63.62 104.97 # SOURCE3 2 2.2248 - angle_coeff @angle:c3-c3-c3 harmonic 63.21 110.63 # SOURCE3 507 2.7845 - angle_coeff @angle:c3-c3-ca harmonic 63.25 112.09 # SOURCE4 3859 1.5523 - angle_coeff @angle:c3-c3-cc harmonic 63.58 111.89 # CORR 700 - angle_coeff @angle:c3-c3-cd harmonic 63.58 111.89 # CORR 700 - angle_coeff @angle:c3-c3-ce harmonic 63.70 111.06 # CORR 490 - angle_coeff @angle:c3-c3-cf harmonic 63.70 111.06 # CORR 490 - angle_coeff @angle:c3-c3-cl harmonic 57.85 110.33 # SOURCE3 20 1.1495 - angle_coeff @angle:c3-c3-cx harmonic 63.30 111.82 # SOURCE4 179 2.4814 - angle_coeff @angle:c3-c3-cy harmonic 63.63 109.62 # SOURCE3 5 2.0747 - angle_coeff @angle:c3-c3-f harmonic 66.22 109.41 # SOURCE3 18 1.1878 - angle_coeff @angle:c3-c3-h1 harmonic 46.36 110.07 # SOURCE3 457 1.1542 - angle_coeff @angle:c3-c3-h2 harmonic 46.02 111.59 # SOURCE3 8 1.1217 - angle_coeff @angle:c3-c3-hc harmonic 46.37 110.05 # SOURCE3 2092 0.6991 - angle_coeff @angle:c3-c3-hx harmonic 46.02 111.74 # SOURCE3 15 1.2365 - angle_coeff @angle:c3-c3-i harmonic 58.48 110.96 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c3-n1 harmonic 66.64 108.86 # SOURCE4 9 0.8093 - angle_coeff @angle:c3-c3-n2 harmonic 66.40 109.16 # SOURCE3 8 1.4079 - angle_coeff @angle:c3-c3-n3 harmonic 66.18 110.38 # SOURCE3 69 2.9054 - angle_coeff @angle:c3-c3-n4 harmonic 64.45 114.32 # SOURCE4 567 2.4412 - angle_coeff @angle:c3-c3-n harmonic 65.85 112.13 # SOURCE3 31 2.0700 - angle_coeff @angle:c3-c3-na harmonic 65.73 112.81 # SOURCE4 595 1.5050 - angle_coeff @angle:c3-c3-nh harmonic 66.39 110.45 # SOURCE4 1514 1.3881 - angle_coeff @angle:c3-c3-no harmonic 65.21 109.27 # SOURCE4 25 1.1817 - angle_coeff @angle:c3-c3-o harmonic 68.59 112.97 # SOURCE4 14 1.0277 - angle_coeff @angle:c3-c3-oh harmonic 67.72 109.43 # SOURCE3 48 1.5023 - angle_coeff @angle:c3-c3-os harmonic 67.78 108.42 # SOURCE3 122 1.6759 - angle_coeff @angle:c3-c3-p3 harmonic 76.46 113.19 # SOURCE4 15 0.2974 - angle_coeff @angle:c3-c3-p5 harmonic 77.70 112.32 # SOURCE4 106 1.1753 - angle_coeff @angle:c3-c3-s4 harmonic 62.16 110.07 # SOURCE4 38 0.8510 - angle_coeff @angle:c3-c3-s6 harmonic 62.98 110.00 # SOURCE4 152 1.4278 - angle_coeff @angle:c3-c3-sh harmonic 60.98 113.02 # SOURCE4 80 1.3442 - angle_coeff @angle:c3-c3-ss harmonic 61.10 112.69 # SOURCE3 24 2.1842 - angle_coeff @angle:c3-c3-sy harmonic 62.81 109.91 # SOURCE4 22 0.9248 - angle_coeff @angle:ca-c3-ca harmonic 63.66 112.26 # SOURCE4 385 1.7047 - angle_coeff @angle:ca-c3-cc harmonic 63.92 112.38 # CORR 69 - angle_coeff @angle:ca-c3-cd harmonic 63.92 112.38 # CORR 69 - angle_coeff @angle:ca-c3-ce harmonic 63.81 112.33 # SOURCE4 51 1.1929 - angle_coeff @angle:ca-c3-cl harmonic 57.85 111.31 # SOURCE4 16 0.8077 - angle_coeff @angle:ca-c3-cx harmonic 63.69 112.10 # SOURCE4 5 2.1117 - angle_coeff @angle:ca-c3-f harmonic 66.14 111.76 # SOURCE4 449 0.3492 - angle_coeff @angle:ca-c3-h1 harmonic 46.78 110.95 # SOURCE3 12 1.1170 - angle_coeff @angle:ca-c3-h2 harmonic 47.03 109.66 # SOURCE4 29 1.2184 - angle_coeff @angle:ca-c3-hc harmonic 46.96 110.15 # SOURCE3 47 1.2602 - angle_coeff @angle:ca-c3-hx harmonic 46.69 111.44 # SOURCE4 33 0.4691 - angle_coeff @angle:ca-c3-n2 harmonic 65.92 112.49 # SOURCE4 22 1.1043 - angle_coeff @angle:ca-c3-n3 harmonic 66.18 112.13 # SOURCE4 387 1.2309 - angle_coeff @angle:ca-c3-n4 harmonic 64.87 114.54 # SOURCE4 22 2.3986 - angle_coeff @angle:ca-c3-n harmonic 66.29 112.43 # SOURCE4 201 1.5133 - angle_coeff @angle:ca-c3-na harmonic 66.27 112.81 # SOURCE4 104 1.5807 - angle_coeff @angle:ca-c3-nc harmonic 68.20 106.51 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c3-nd harmonic 68.20 106.51 # SOURCE3 1 same_as_ca-c3-nc - angle_coeff @angle:ca-c3-nh harmonic 66.64 111.41 # SOURCE4 147 1.0074 - angle_coeff @angle:ca-c3-oh harmonic 67.94 110.55 # SOURCE4 348 1.2310 - angle_coeff @angle:ca-c3-os harmonic 68.19 108.89 # SOURCE4 411 1.0102 - angle_coeff @angle:ca-c3-p5 harmonic 77.64 113.41 # SOURCE4 19 1.4444 - angle_coeff @angle:ca-c3-s6 harmonic 62.87 111.36 # SOURCE4 15 1.4775 - angle_coeff @angle:ca-c3-ss harmonic 61.90 110.66 # SOURCE4 78 1.4797 - angle_coeff @angle:ca-c3-sx harmonic 62.16 110.80 # SOURCE4 16 0.5396 - angle_coeff @angle:c-c3-c1 harmonic 64.56 112.64 # SOURCE4 11 1.0678 - angle_coeff @angle:c-c3-c2 harmonic 64.14 111.32 # SOURCE4 92 1.8522 - angle_coeff @angle:c-c3-c3 harmonic 63.79 110.53 # SOURCE3 62 1.9636 - angle_coeff @angle:c-c3-c harmonic 64.06 111.61 # SOURCE4 151 2.1872 - angle_coeff @angle:c-c3-ca harmonic 64.13 110.99 # SOURCE4 481 1.7257 - angle_coeff @angle:c-c3-cc harmonic 63.89 112.89 # CORR 104 - angle_coeff @angle:cc-c3-cc harmonic 64.61 111.05 # CORR 19 - angle_coeff @angle:cc-c3-cd harmonic 67.30 102.35 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-c3-cx harmonic 63.85 112.55 # SOURCE4 5 1.4317 - angle_coeff @angle:c-c3-cd harmonic 63.89 112.89 # CORR 104 - angle_coeff @angle:c-c3-ce harmonic 64.02 111.98 # SOURCE4 16 2.1388 - angle_coeff @angle:cc-c3-f harmonic 66.70 111.22 # CORR 69 - angle_coeff @angle:cc-c3-h1 harmonic 47.03 111.62 # SOURCE3 20 1.0215 - angle_coeff @angle:cc-c3-hc harmonic 47.20 110.86 # SOURCE3 85 1.0276 - angle_coeff @angle:cc-c3-hx harmonic 47.17 111.02 # SOURCE4 9 0.7503 - angle_coeff @angle:c-c3-cl harmonic 57.94 111.16 # SOURCE4 41 1.2257 - angle_coeff @angle:cc-c3-n2 harmonic 66.85 110.47 # SOURCE4 11 0.5153 - angle_coeff @angle:cc-c3-n3 harmonic 66.79 111.17 # CORR 111 - angle_coeff @angle:cc-c3-n4 harmonic 64.88 115.58 # SOURCE4 6 1.1723 - angle_coeff @angle:cc-c3-n harmonic 66.84 111.71 # CORR 32 - angle_coeff @angle:cc-c3-na harmonic 66.43 113.39 # SOURCE4 8 0.8010 - angle_coeff @angle:cc-c3-nc harmonic 68.37 107.04 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-c3-nh harmonic 66.68 112.38 # CORR 21 - angle_coeff @angle:cc-c3-oh harmonic 68.13 111.10 # CORR 116 - angle_coeff @angle:cc-c3-os harmonic 68.51 109.01 # CORR 91 - angle_coeff @angle:cc-c3-p5 harmonic 76.89 116.23 # SOURCE4 6 0.7766 - angle_coeff @angle:cc-c3-sh harmonic 61.11 114.02 # SOURCE3 1 same_as_cd-c3-sh - angle_coeff @angle:cc-c3-ss harmonic 61.95 111.06 # CORR 43 - angle_coeff @angle:c-c3-cx harmonic 64.08 111.09 # SOURCE4 9 1.2357 - angle_coeff @angle:cd-c3-cd harmonic 64.61 111.05 # CORR 19 - angle_coeff @angle:cd-c3-f harmonic 66.70 111.22 # CORR 69 - angle_coeff @angle:cd-c3-h1 harmonic 47.03 111.62 # SOURCE3 20 1.0215 - angle_coeff @angle:cd-c3-hc harmonic 47.20 110.86 # SOURCE3 85 1.0276 - angle_coeff @angle:cd-c3-n3 harmonic 66.79 111.17 # CORR 111 - angle_coeff @angle:cd-c3-n harmonic 66.84 111.71 # CORR 32 - angle_coeff @angle:cd-c3-nd harmonic 68.37 107.04 # SOURCE3 2 same_as_cc-c3-nc - angle_coeff @angle:cd-c3-nh harmonic 66.68 112.38 # CORR 21 - angle_coeff @angle:cd-c3-oh harmonic 68.13 111.10 # CORR 116 - angle_coeff @angle:cd-c3-os harmonic 68.51 109.01 # CORR 91 - angle_coeff @angle:cd-c3-sh harmonic 61.11 114.02 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-c3-ss harmonic 61.95 111.06 # CORR 43 - angle_coeff @angle:ce-c3-ce harmonic 64.24 111.44 # SOURCE4 18 0.3695 - angle_coeff @angle:ce-c3-cy harmonic 66.33 102.85 # CORR 55 - angle_coeff @angle:ce-c3-h1 harmonic 47.30 109.59 # CORR 119 - angle_coeff @angle:ce-c3-hc harmonic 47.00 110.98 # SOURCE3 27 0.1559 - angle_coeff @angle:ce-c3-n3 harmonic 66.45 111.83 # CORR 28 - angle_coeff @angle:ce-c3-n harmonic 67.09 110.41 # SOURCE4 6 1.1405 - angle_coeff @angle:ce-c3-oh harmonic 68.00 111.05 # SOURCE4 17 1.5159 - angle_coeff @angle:ce-c3-os harmonic 68.64 108.10 # SOURCE4 16 1.9583 - angle_coeff @angle:ce-c3-ss harmonic 61.87 111.10 # SOURCE4 7 2.0156 - angle_coeff @angle:c-c3-f harmonic 66.82 109.98 # SOURCE4 38 0.9895 - angle_coeff @angle:cf-c3-cy harmonic 66.33 102.85 # CORR 55 - angle_coeff @angle:cf-c3-h1 harmonic 47.30 109.59 # CORR 119 - angle_coeff @angle:cf-c3-hc harmonic 47.00 110.98 # SOURCE3 27 same_as_ce-c3-hc - angle_coeff @angle:cf-c3-n3 harmonic 66.45 111.83 # CORR 28 - angle_coeff @angle:c-c3-h1 harmonic 47.63 107.66 # SOURCE3 66 1.4015 - angle_coeff @angle:c-c3-h2 harmonic 47.16 109.69 # SOURCE4 38 1.0614 - angle_coeff @angle:c-c3-hc harmonic 47.20 109.68 # SOURCE3 614 0.6426 - angle_coeff @angle:c-c3-hx harmonic 47.23 109.54 # SOURCE4 47 0.6627 - angle_coeff @angle:cl-c3-cl harmonic 54.23 111.03 # SOURCE2 6 1.1324 - angle_coeff @angle:cl-c3-f harmonic 59.15 109.02 # SOURCE4 15 0.3609 - angle_coeff @angle:cl-c3-h1 harmonic 40.66 105.93 # SOURCE3 19 1.1883 - angle_coeff @angle:cl-c3-h2 harmonic 40.44 107.14 # SOURCE4 50 0.5973 - angle_coeff @angle:cl-c3-hc harmonic 40.33 107.65 # SOURCE2 2 2.2500 - angle_coeff @angle:cl-c3-os harmonic 60.38 111.40 # SOURCE4 8 0.8275 - angle_coeff @angle:cl-c3-ss harmonic 57.60 112.94 # SOURCE4 10 1.4625 - angle_coeff @angle:c-c3-n2 harmonic 66.92 109.55 # SOURCE4 55 1.4579 - angle_coeff @angle:c-c3-n3 harmonic 66.59 111.14 # SOURCE4 629 1.6673 - angle_coeff @angle:c-c3-n4 harmonic 65.07 114.21 # SOURCE4 27 1.5388 - angle_coeff @angle:c-c3-n harmonic 66.67 111.56 # SOURCE3 28 1.7981 - angle_coeff @angle:c-c3-na harmonic 66.81 111.37 # SOURCE4 31 1.6229 - angle_coeff @angle:c-c3-nh harmonic 67.36 109.43 # SOURCE4 42 1.7022 - angle_coeff @angle:c-c3-oh harmonic 68.65 108.70 # SOURCE4 299 1.3415 - angle_coeff @angle:c-c3-os harmonic 68.03 109.82 # SOURCE3 10 2.0612 - angle_coeff @angle:c-c3-p5 harmonic 78.76 110.41 # SOURCE4 15 2.2683 - angle_coeff @angle:c-c3-s6 harmonic 63.26 110.22 # SOURCE4 5 2.0076 - angle_coeff @angle:c-c3-sh harmonic 62.46 108.82 # SOURCE4 12 0.8354 - angle_coeff @angle:c-c3-ss harmonic 61.70 111.58 # SOURCE3 5 1.9506 - angle_coeff @angle:cx-c3-cx harmonic 63.53 112.58 # SOURCE4 7 1.2211 - angle_coeff @angle:cx-c3-h1 harmonic 47.04 109.64 # SOURCE4 175 0.8822 - angle_coeff @angle:cx-c3-hc harmonic 46.92 110.20 # SOURCE4 356 0.8798 - angle_coeff @angle:cx-c3-hx harmonic 46.38 112.81 # SOURCE4 12 0.0977 - angle_coeff @angle:cx-c3-n3 harmonic 65.83 113.22 # SOURCE4 33 1.3978 - angle_coeff @angle:cx-c3-n4 harmonic 68.88 101.51 # SOURCE4 12 0.0760 - angle_coeff @angle:cx-c3-n harmonic 66.22 112.59 # SOURCE4 22 0.8034 - angle_coeff @angle:cx-c3-oh harmonic 68.10 109.97 # SOURCE4 25 1.3176 - angle_coeff @angle:cx-c3-os harmonic 68.40 108.16 # SOURCE4 26 1.0162 - angle_coeff @angle:cy-c3-h1 harmonic 47.00 107.88 # SOURCE4 162 0.9624 - angle_coeff @angle:cy-c3-hc harmonic 46.51 110.17 # SOURCE3 16 0.5693 - angle_coeff @angle:cy-c3-n3 harmonic 65.63 112.72 # SOURCE4 7 1.0639 - angle_coeff @angle:cy-c3-oh harmonic 67.22 111.56 # SOURCE4 138 0.5051 - angle_coeff @angle:cy-c3-os harmonic 68.45 106.79 # SOURCE4 5 1.0955 - angle_coeff @angle:f-c3-f harmonic 71.26 107.16 # SOURCE2 10 1.1324 - angle_coeff @angle:f-c3-h1 harmonic 51.57 107.85 # SOURCE3 14 0.9537 - angle_coeff @angle:f-c3-h2 harmonic 51.36 108.41 # SOURCE3 6 0.5081 - angle_coeff @angle:f-c3-h3 harmonic 51.05 110.01 # SOURCE4 19 0.6811 - angle_coeff @angle:f-c3-hc harmonic 51.33 108.92 # SOURCE2 5 3.0534 - angle_coeff @angle:f-c3-n2 harmonic 69.23 110.40 # SOURCE2 3 2.6470 - angle_coeff @angle:f-c3-os harmonic 70.66 110.61 # SOURCE4 45 1.1755 - angle_coeff @angle:f-c3-p5 harmonic 80.63 107.25 # SOURCE4 11 1.1735 - angle_coeff @angle:f-c3-s6 harmonic 64.18 109.67 # SOURCE4 24 0.4116 - angle_coeff @angle:f-c3-ss harmonic 62.13 111.89 # SOURCE4 11 0.9479 - angle_coeff @angle:h1-c3-h1 harmonic 39.18 109.55 # SOURCE3 1888 1.1205 - angle_coeff @angle:h1-c3-n1 harmonic 49.99 107.31 # HF/6-31G* 1 - angle_coeff @angle:h1-c3-n2 harmonic 49.26 109.61 # SOURCE3 63 1.0452 - angle_coeff @angle:h1-c3-n3 harmonic 49.39 109.92 # SOURCE3 313 1.1810 - angle_coeff @angle:h1-c3-n harmonic 49.82 109.32 # SOURCE3 91 1.0325 - angle_coeff @angle:h1-c3-na harmonic 49.90 109.45 # SOURCE3 53 0.9555 - angle_coeff @angle:h1-c3-nc harmonic 50.11 108.57 # SOURCE3 6 0.0764 - angle_coeff @angle:h1-c3-nd harmonic 50.11 108.57 # SOURCE3 6 same_as_h1-c3-nc - angle_coeff @angle:h1-c3-nh harmonic 49.73 109.96 # SOURCE3 70 0.7000 - angle_coeff @angle:h1-c3-no harmonic 48.66 105.15 # SOURCE4 16 0.4950 - angle_coeff @angle:h1-c3-o harmonic 52.53 117.19 # SOURCE3 6 0.0003 - angle_coeff @angle:h1-c3-oh harmonic 50.97 109.88 # SOURCE3 63 1.3172 - angle_coeff @angle:h1-c3-os harmonic 50.84 108.82 # SOURCE3 541 0.8042 - angle_coeff @angle:h1-c3-p5 harmonic 54.25 107.99 # SOURCE4 72 1.1862 - angle_coeff @angle:h1-c3-s4 harmonic 42.89 108.66 # SOURCE3 201 0.3834 - angle_coeff @angle:h1-c3-s harmonic 41.18 112.60 # SOURCE3 6 0.0026 - angle_coeff @angle:h1-c3-s6 harmonic 43.86 108.11 # SOURCE3 160 0.5518 - angle_coeff @angle:h1-c3-sh harmonic 42.40 109.21 # SOURCE3 22 1.2028 - angle_coeff @angle:h1-c3-ss harmonic 42.40 109.34 # SOURCE3 356 0.6573 - angle_coeff @angle:h1-c3-sx harmonic 42.83 108.69 # SOURCE3 90 0.2749 - angle_coeff @angle:h1-c3-sy harmonic 43.65 108.09 # SOURCE3 93 0.2556 - angle_coeff @angle:h2-c3-h2 harmonic 39.00 109.19 # SOURCE3 29 3.1352 - angle_coeff @angle:h2-c3-i harmonic 38.69 104.99 # SOURCE3 2 0.0000 - angle_coeff @angle:h2-c3-n2 harmonic 49.08 110.22 # SOURCE3 6 0.2133 - angle_coeff @angle:h2-c3-n3 harmonic 49.37 109.80 # SOURCE4 189 1.2893 - angle_coeff @angle:h2-c3-n harmonic 50.22 107.38 # SOURCE4 258 1.3140 - angle_coeff @angle:h2-c3-na harmonic 50.27 107.66 # SOURCE3 6 1.4096 - angle_coeff @angle:h2-c3-nc harmonic 49.85 109.47 # SOURCE3 10 0.3133 - angle_coeff @angle:h2-c3-nd harmonic 49.85 109.47 # SOURCE3 10 same_as_h2-c3-nc - angle_coeff @angle:h2-c3-nh harmonic 49.60 110.33 # SOURCE4 102 1.0596 - angle_coeff @angle:h2-c3-no harmonic 47.83 108.69 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-o harmonic 54.38 108.97 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-oh harmonic 51.29 108.30 # SOURCE3 6 0.5715 - angle_coeff @angle:h2-c3-os harmonic 50.84 108.58 # SOURCE3 44 1.2773 - angle_coeff @angle:h2-c3-s4 harmonic 42.93 108.58 # SOURCE3 8 0.2408 - angle_coeff @angle:h2-c3-s harmonic 42.32 106.75 # SOURCE3 4 0.0000 - angle_coeff @angle:h2-c3-s6 harmonic 44.20 106.54 # SOURCE4 27 0.9934 - angle_coeff @angle:h2-c3-sh harmonic 42.68 107.87 # SOURCE3 6 0.4376 - angle_coeff @angle:h2-c3-ss harmonic 42.34 109.75 # SOURCE3 10 0.3442 - angle_coeff @angle:h3-c3-n3 harmonic 49.73 108.39 # SOURCE4 12 1.7932 - angle_coeff @angle:h3-c3-nc harmonic 49.91 109.37 # SOURCE3 1 0.0000 - angle_coeff @angle:h3-c3-nd harmonic 49.91 109.37 # SOURCE3 1 same_as_h3-c3-nc - angle_coeff @angle:h3-c3-nh harmonic 49.53 110.78 # SOURCE4 5 1.5993 - angle_coeff @angle:h3-c3-os harmonic 50.09 112.03 # SOURCE4 17 1.0957 - angle_coeff @angle:h3-c3-ss harmonic 42.42 109.27 # SOURCE4 8 0.8367 - angle_coeff @angle:hc-c3-hc harmonic 39.43 108.35 # SOURCE3 2380 0.9006 - angle_coeff @angle:hc-c3-i harmonic 38.62 104.99 # SOURCE3 1 - angle_coeff @angle:hc-c3-n2 harmonic 49.29 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-n3 harmonic 49.42 109.80 # SOURCE2 5 2.0070 - angle_coeff @angle:hc-c3-n4 harmonic 49.01 107.90 # SOURCE3 1 - angle_coeff @angle:hc-c3-n harmonic 49.78 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-na harmonic 49.90 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-nh harmonic 49.38 111.54 # SOURCE3 1 - angle_coeff @angle:hc-c3-no harmonic 48.19 107.20 # SOURCE2 1 0.0000 - angle_coeff @angle:hc-c3-oh harmonic 51.07 109.50 # SOURCE3 1 - angle_coeff @angle:hc-c3-os harmonic 50.87 108.70 # SOURCE2 13 2.3739 - angle_coeff @angle:hc-c3-p2 harmonic 52.37 110.18 # SOURCE3 25 0.4057 - angle_coeff @angle:hc-c3-p3 harmonic 52.73 110.14 # SOURCE3 325 0.5126 - angle_coeff @angle:hc-c3-p4 harmonic 53.21 109.59 # SOURCE3 87 0.3196 - angle_coeff @angle:hc-c3-p5 harmonic 53.84 109.64 # SOURCE3 69 0.8112 - angle_coeff @angle:hc-c3-px harmonic 53.46 109.74 # SOURCE3 84 0.3474 - angle_coeff @angle:hc-c3-py harmonic 53.86 109.54 # SOURCE3 39 0.1999 - angle_coeff @angle:hc-c3-s4 harmonic 43.12 107.50 # SOURCE2 1 0.0000 - angle_coeff @angle:hc-c3-s6 harmonic 43.84 108.20 # SOURCE3 1 - angle_coeff @angle:hc-c3-sh harmonic 42.66 107.87 # SOURCE2 3 2.0981 - angle_coeff @angle:hc-c3-ss harmonic 42.51 108.76 # SOURCE2 3 1.6891 - angle_coeff @angle:hx-c3-hx harmonic 39.04 110.74 # SOURCE3 137 0.5531 - angle_coeff @angle:hx-c3-n4 harmonic 49.02 107.91 # SOURCE3 148 0.5899 - angle_coeff @angle:i-c3-i harmonic 61.98 113.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-c3-n1 harmonic 71.09 105.07 # HF/6-31G* 1 - angle_coeff @angle:n2-c3-n2 harmonic 69.89 107.70 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-c3-nh harmonic 69.26 111.06 # SOURCE4 5 0.7868 - angle_coeff @angle:n2-c3-oh harmonic 70.15 111.82 # SOURCE4 10 0.3451 - angle_coeff @angle:n2-c3-os harmonic 70.04 111.23 # SOURCE4 6 1.0463 - angle_coeff @angle:n3-c3-n3 harmonic 69.61 109.59 # SOURCE4 27 1.8125 - angle_coeff @angle:n3-c3-nc harmonic 68.79 113.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-c3-nd harmonic 68.79 113.29 # SOURCE3 1 same_as_n3-c3-nc - angle_coeff @angle:n3-c3-nh harmonic 69.74 110.08 # SOURCE4 21 1.0686 - angle_coeff @angle:n3-c3-oh harmonic 70.71 110.63 # SOURCE4 20 1.0177 - angle_coeff @angle:n3-c3-os harmonic 71.15 108.33 # SOURCE4 17 1.9545 - angle_coeff @angle:n3-c3-p5 harmonic 81.55 109.51 # SOURCE4 10 1.5002 - angle_coeff @angle:n3-c3-ss harmonic 64.75 107.73 # SOURCE4 18 1.7621 - angle_coeff @angle:n4-c3-n4 harmonic 67.13 113.32 # SOURCE3 1 0.0000 - angle_coeff @angle:na-c3-na harmonic 69.06 113.49 # SOURCE3 1 0.0000 - angle_coeff @angle:na-c3-os harmonic 71.27 109.06 # SOURCE4 170 0.5450 - angle_coeff @angle:nc-c3-nc harmonic 69.96 110.61 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-c3-nh harmonic 69.34 112.43 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-c3-os harmonic 69.28 115.41 # SOURCE3 3 1.0288 - angle_coeff @angle:nd-c3-nd harmonic 69.96 110.61 # SOURCE3 1 same_as_nc-c3-nc - angle_coeff @angle:nd-c3-nh harmonic 69.34 112.43 # SOURCE3 1 same_as_nc-c3-nh - angle_coeff @angle:nd-c3-os harmonic 69.28 115.41 # SOURCE3 3 same_as_nc-c3-os - angle_coeff @angle:nh-c3-nh harmonic 71.41 105.87 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-c3-oh harmonic 70.47 112.36 # SOURCE4 12 0.7775 - angle_coeff @angle:nh-c3-os harmonic 71.26 108.93 # SOURCE4 17 1.3775 - angle_coeff @angle:nh-c3-p5 harmonic 80.62 112.50 # SOURCE4 5 1.7371 - angle_coeff @angle:nh-c3-ss harmonic 64.53 108.88 # SOURCE4 8 2.1521 - angle_coeff @angle:n-c3-n2 harmonic 68.82 112.34 # SOURCE4 5 1.1443 - angle_coeff @angle:n-c3-n3 harmonic 69.39 111.03 # SOURCE4 15 1.8216 - angle_coeff @angle:n-c3-n harmonic 68.78 113.81 # SOURCE3 1 0.0000 - angle_coeff @angle:n-c3-nh harmonic 70.54 108.34 # SOURCE4 11 2.1727 - angle_coeff @angle:n-c3-oh harmonic 70.36 112.54 # SOURCE4 31 1.1295 - angle_coeff @angle:no-c3-no harmonic 68.37 104.47 # SOURCE4 5 0.9726 - angle_coeff @angle:n-c3-os harmonic 71.14 109.16 # SOURCE4 153 0.8778 - angle_coeff @angle:n-c3-p5 harmonic 81.48 110.05 # SOURCE4 5 1.2965 - angle_coeff @angle:oh-c3-oh harmonic 72.71 109.23 # SOURCE4 8 1.4978 - angle_coeff @angle:oh-c3-os harmonic 72.38 109.21 # SOURCE4 85 1.1964 - angle_coeff @angle:oh-c3-p5 harmonic 82.83 108.86 # SOURCE4 33 1.2025 - angle_coeff @angle:oh-c3-sh harmonic 63.30 115.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c3-o harmonic 74.43 122.30 # SOURCE3 1 0.0000 - angle_coeff @angle:os-c3-os harmonic 71.72 110.24 # SOURCE3 17 2.1340 - angle_coeff @angle:os-c3-p5 harmonic 82.86 108.36 # SOURCE4 22 2.1937 - angle_coeff @angle:os-c3-ss harmonic 65.36 107.98 # SOURCE4 20 1.7464 - angle_coeff @angle:p2-c3-p2 harmonic 98.16 110.48 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-c3-p3 harmonic 98.88 110.16 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c3-p5 harmonic 100.59 110.13 # SOURCE4 33 2.4116 - angle_coeff @angle:p5-c3-ss harmonic 78.88 111.30 # SOURCE4 5 2.0560 - angle_coeff @angle:s4-c3-s4 harmonic 62.40 112.29 # SOURCE3 2 1.2724 - angle_coeff @angle:s4-c3-s6 harmonic 62.62 113.52 # SOURCE3 1 - angle_coeff @angle:s6-c3-s6 harmonic 63.71 111.75 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c3-sh harmonic 60.82 116.26 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-c3-ss harmonic 62.33 110.73 # SOURCE3 1 - angle_coeff @angle:s-c3-s harmonic 58.31 123.35 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-c3-ss harmonic 62.40 110.57 # SOURCE4 15 1.4311 - angle_coeff @angle:br-ca-br harmonic 67.31 117.60 # SOURCE3 1 - angle_coeff @angle:br-ca-ca harmonic 63.48 118.13 # SOURCE3 8 0.6041 - angle_coeff @angle:c1-ca-c1 harmonic 64.70 120.00 # SOURCE3 1 - angle_coeff @angle:c1-ca-ca harmonic 65.86 120.00 # SOURCE3 1 - angle_coeff @angle:c2-ca-c2 harmonic 62.95 120.00 # SOURCE3 1 - angle_coeff @angle:c2-ca-ca harmonic 64.69 120.60 # SOURCE3 1 - angle_coeff @angle:c3-ca-c2 harmonic 62.24 120.00 # SOURCE3 1 - angle_coeff @angle:c3-ca-c3 harmonic 62.41 116.80 # SOURCE3 1 - angle_coeff @angle:c3-ca-ca harmonic 63.84 120.63 # SOURCE3 60 0.7175 - angle_coeff @angle:c3-ca-cp harmonic 63.64 120.63 # CORR 120 - angle_coeff @angle:c3-ca-cq harmonic 63.64 120.63 # CORR 120 - angle_coeff @angle:c3-ca-na harmonic 66.59 118.78 # SOURCE4 59 1.1184 - angle_coeff @angle:c3-ca-nb harmonic 67.33 116.66 # SOURCE4 408 0.9380 - angle_coeff @angle:ca-ca-ca harmonic 67.18 119.97 # SOURCE3 1969 0.3480 - angle_coeff @angle:ca-ca-cc harmonic 65.99 120.10 # SOURCE3 103 0.3451 - angle_coeff @angle:ca-ca-cd harmonic 65.99 120.10 # SOURCE3 103 0.3451 - angle_coeff @angle:ca-ca-ce harmonic 64.88 120.66 # SOURCE3 14 0.1564 - angle_coeff @angle:ca-ca-cf harmonic 64.88 120.66 # SOURCE3 14 same_as_ca-ca-ce - angle_coeff @angle:ca-ca-cg harmonic 65.90 120.05 # SOURCE3 6 0.2397 - angle_coeff @angle:ca-ca-ch harmonic 65.90 120.05 # SOURCE3 6 same_as_ca-ca-cg - angle_coeff @angle:ca-ca-cl harmonic 58.52 119.40 # SOURCE4 2459 0.5283 - angle_coeff @angle:ca-ca-cp harmonic 67.16 119.07 # CORR 28 - angle_coeff @angle:ca-ca-cq harmonic 67.16 119.07 # CORR 28 - angle_coeff @angle:ca-ca-cx harmonic 64.48 120.83 # SOURCE4 71 1.3062 - angle_coeff @angle:ca-ca-cy harmonic 63.77 120.86 # SOURCE4 17 2.0287 - angle_coeff @angle:ca-ca-f harmonic 67.51 118.95 # SOURCE4 967 0.3369 - angle_coeff @angle:ca-ca-h4 harmonic 48.24 121.09 # SOURCE3 57 1.4696 - angle_coeff @angle:ca-ca-ha harmonic 48.46 120.01 # SOURCE3 2980 0.2511 - angle_coeff @angle:ca-ca-i harmonic 58.59 118.47 # SOURCE3 10 0.6181 - angle_coeff @angle:ca-ca-n1 harmonic 68.92 118.50 # HF/6-31G* 1 - angle_coeff @angle:ca-ca-n2 harmonic 70.95 119.57 # SOURCE3 1 - angle_coeff @angle:ca-ca-n4 harmonic 67.28 118.41 # SOURCE3 6 0.1691 - angle_coeff @angle:ca-ca-n harmonic 67.97 119.89 # SOURCE3 18 0.2095 - angle_coeff @angle:ca-ca-na harmonic 70.21 118.34 # SOURCE3 54 3.6168 - angle_coeff @angle:ca-ca-nb harmonic 69.16 122.63 # SOURCE3 83 1.1249 - angle_coeff @angle:ca-ca-nc harmonic 70.14 119.72 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-nd harmonic 70.14 119.72 # SOURCE3 22 3.3994 - angle_coeff @angle:ca-ca-ne harmonic 67.74 119.88 # SOURCE3 24 0.3637 - angle_coeff @angle:ca-ca-nf harmonic 67.74 119.88 # SOURCE3 24 0.3637 - angle_coeff @angle:ca-ca-nh harmonic 69.34 120.13 # SOURCE3 193 0.6341 - angle_coeff @angle:ca-ca-no harmonic 66.88 119.54 # SOURCE3 10 1.3187 - angle_coeff @angle:ca-ca-o harmonic 71.85 123.29 # SOURCE4 11 1.2526 - angle_coeff @angle:ca-ca-oh harmonic 69.85 119.94 # SOURCE3 14 0.1627 - angle_coeff @angle:ca-ca-os harmonic 69.79 119.20 # SOURCE3 52 0.5240 - angle_coeff @angle:ca-ca-p2 harmonic 77.87 114.36 # SOURCE3 1 - angle_coeff @angle:ca-ca-p3 harmonic 76.34 120.73 # SOURCE3 6 0.1273 - angle_coeff @angle:ca-ca-p4 harmonic 77.11 120.30 # SOURCE3 1 - angle_coeff @angle:ca-ca-p5 harmonic 77.50 120.28 # SOURCE4 5 0.0177 - angle_coeff @angle:ca-ca-pe harmonic 76.26 120.45 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-pf harmonic 76.26 120.45 # SOURCE3 20 0.2719 - angle_coeff @angle:ca-ca-px harmonic 76.37 120.53 # SOURCE3 10 0.4509 - angle_coeff @angle:ca-ca-py harmonic 77.43 119.98 # SOURCE3 6 0.0670 - angle_coeff @angle:ca-ca-s4 harmonic 61.72 119.15 # SOURCE3 1 - angle_coeff @angle:ca-ca-s6 harmonic 62.18 120.54 # SOURCE4 36 1.2154 - angle_coeff @angle:ca-ca-s harmonic 62.22 122.55 # SOURCE3 4 0.0000 - angle_coeff @angle:ca-ca-sh harmonic 61.32 121.78 # SOURCE4 17 1.2849 - angle_coeff @angle:ca-ca-ss harmonic 62.03 119.93 # SOURCE3 16 0.3901 - angle_coeff @angle:ca-ca-sx harmonic 60.68 119.18 # SOURCE3 6 0.0434 - angle_coeff @angle:ca-ca-sy harmonic 61.64 119.89 # SOURCE3 24 1.8813 - angle_coeff @angle:c-ca-c3 harmonic 62.61 118.06 # SOURCE3 1 - angle_coeff @angle:c-ca-c harmonic 62.65 120.00 # SOURCE3 1 - angle_coeff @angle:c-ca-ca harmonic 64.64 120.14 # SOURCE3 40 0.4788 - angle_coeff @angle:cc-ca-cp harmonic 64.63 124.30 # SOURCE4 10 0.6423 - angle_coeff @angle:cc-ca-nb harmonic 69.19 118.02 # CORR 64 - angle_coeff @angle:cd-ca-nb harmonic 69.19 118.02 # CORR 64 - angle_coeff @angle:ce-ca-na harmonic 67.44 119.85 # SOURCE4 9 0.7001 - angle_coeff @angle:ce-ca-nb harmonic 68.24 117.59 # CORR 44 - angle_coeff @angle:cf-ca-nb harmonic 68.24 117.59 # CORR 44 - angle_coeff @angle:cg-ca-cp harmonic 65.26 121.53 # SOURCE4 12 0.1831 - angle_coeff @angle:c-ca-ha harmonic 46.51 115.90 # SOURCE3 1 - angle_coeff @angle:cl-ca-cl harmonic 54.17 118.72 # SOURCE3 1 - angle_coeff @angle:cl-ca-cp harmonic 58.19 120.31 # SOURCE4 18 0.5607 - angle_coeff @angle:cl-ca-nb harmonic 61.21 116.15 # SOURCE4 50 0.6047 - angle_coeff @angle:c-ca-nb harmonic 67.71 117.94 # SOURCE4 91 1.0536 - angle_coeff @angle:c-ca-nc harmonic 64.40 130.80 # SOURCE3 1 - angle_coeff @angle:c-ca-nd harmonic 64.40 130.80 # SOURCE3 1 same_as_c-ca-nc - angle_coeff @angle:cp-ca-f harmonic 67.10 119.39 # SOURCE4 16 0.1724 - angle_coeff @angle:cp-ca-h4 harmonic 48.15 120.03 # SOURCE4 27 0.4431 - angle_coeff @angle:cp-ca-ha harmonic 47.94 121.08 # CORR 24 - angle_coeff @angle:cp-ca-na harmonic 72.91 108.79 # SOURCE4 165 0.5166 - angle_coeff @angle:cp-ca-nb harmonic 68.56 123.72 # SOURCE4 50 0.8176 - angle_coeff @angle:cp-ca-nh harmonic 68.66 121.52 # SOURCE4 11 0.5438 - angle_coeff @angle:cp-ca-oh harmonic 69.26 120.96 # SOURCE4 12 1.1400 - angle_coeff @angle:cp-ca-ss harmonic 63.87 112.75 # SOURCE4 8 0.6216 - angle_coeff @angle:cp-ca-sy harmonic 63.91 111.18 # CORR 4 - angle_coeff @angle:cq-ca-ha harmonic 47.94 121.08 # CORR 24 - angle_coeff @angle:cq-ca-sy harmonic 63.91 111.18 # CORR 4 - angle_coeff @angle:f-ca-f harmonic 68.05 117.50 # SOURCE3 1 - angle_coeff @angle:f-ca-nb harmonic 71.69 114.58 # SOURCE4 19 0.2987 - angle_coeff @angle:h4-ca-n harmonic 49.48 116.02 # SOURCE3 1 - angle_coeff @angle:h4-ca-na harmonic 51.88 114.65 # SOURCE3 5 1.5484 - angle_coeff @angle:h4-ca-nb harmonic 51.82 115.94 # SOURCE3 52 0.7370 - angle_coeff @angle:h4-ca-nc harmonic 51.46 118.36 # SOURCE3 1 - angle_coeff @angle:h4-ca-nd harmonic 51.46 118.36 # SOURCE3 1 same_as_h4-ca-nc - angle_coeff @angle:h4-ca-os harmonic 52.30 111.15 # SOURCE3 1 - angle_coeff @angle:h4-ca-ss harmonic 42.40 116.19 # SOURCE3 1 - angle_coeff @angle:h5-ca-nb harmonic 51.76 116.35 # SOURCE3 30 0.5545 - angle_coeff @angle:h5-ca-nc harmonic 50.70 122.11 # SOURCE3 1 - angle_coeff @angle:h5-ca-nd harmonic 50.70 122.11 # SOURCE3 1 same_as_h5-ca-nc - angle_coeff @angle:ha-ca-n2 harmonic 52.97 116.00 # SOURCE2 1 0.0000 - angle_coeff @angle:ha-ca-p2 harmonic 50.08 122.56 # SOURCE3 1 - angle_coeff @angle:i-ca-i harmonic 62.29 119.28 # SOURCE3 1 - angle_coeff @angle:n1-ca-n1 harmonic 70.73 117.03 # HF/6-31G* 1 - angle_coeff @angle:n2-ca-n2 harmonic 75.05 120.00 # SOURCE3 1 - angle_coeff @angle:n2-ca-na harmonic 73.80 119.60 # SOURCE3 1 - angle_coeff @angle:n4-ca-n4 harmonic 67.65 116.82 # SOURCE3 1 - angle_coeff @angle:na-ca-na harmonic 76.48 107.65 # SOURCE4 5 0.8751 - angle_coeff @angle:na-ca-nb harmonic 70.60 127.07 # SOURCE4 237 1.9392 - angle_coeff @angle:na-ca-nh harmonic 72.48 118.62 # SOURCE4 29 0.9759 - angle_coeff @angle:nb-ca-nb harmonic 70.78 127.19 # SOURCE4 585 1.1793 - angle_coeff @angle:nb-ca-nc harmonic 71.12 126.53 # CORR 22 - angle_coeff @angle:nb-ca-nd harmonic 71.12 126.53 # CORR 22 - angle_coeff @angle:nb-ca-nh harmonic 73.20 116.95 # SOURCE4 765 0.8040 - angle_coeff @angle:nb-ca-oh harmonic 73.57 117.30 # SOURCE4 64 0.9290 - angle_coeff @angle:nb-ca-os harmonic 72.54 119.66 # SOURCE4 76 0.6493 - angle_coeff @angle:nb-ca-sh harmonic 64.31 117.59 # SOURCE4 15 1.4616 - angle_coeff @angle:nb-ca-ss harmonic 64.10 119.30 # SOURCE4 41 1.3420 - angle_coeff @angle:nc-ca-nc harmonic 70.67 128.74 # SOURCE3 1 - angle_coeff @angle:nc-ca-nh harmonic 72.77 118.86 # SOURCE3 1 - angle_coeff @angle:nd-ca-nd harmonic 70.67 128.74 # SOURCE3 1 same_as_nc-ca-nc - angle_coeff @angle:nd-ca-nh harmonic 72.77 118.86 # SOURCE3 1 same_as_nc-ca-nh - angle_coeff @angle:nh-ca-nh harmonic 71.40 120.98 # SOURCE3 1 - angle_coeff @angle:n-ca-nc harmonic 69.66 123.86 # SOURCE3 1 - angle_coeff @angle:n-ca-nd harmonic 69.66 123.86 # SOURCE3 1 same_as_n-ca-nc - angle_coeff @angle:n-ca-nh harmonic 71.29 116.16 # SOURCE3 1 - angle_coeff @angle:no-ca-no harmonic 67.42 117.14 # SOURCE3 1 - angle_coeff @angle:oh-ca-oh harmonic 72.63 120.00 # SOURCE3 1 - angle_coeff @angle:o-ca-o harmonic 78.21 126.82 # SOURCE3 1 - angle_coeff @angle:os-ca-os harmonic 74.01 113.73 # SOURCE3 1 - angle_coeff @angle:p2-ca-p2 harmonic 94.48 121.20 # SOURCE3 1 - angle_coeff @angle:p3-ca-p3 harmonic 95.21 121.46 # SOURCE3 1 - angle_coeff @angle:p5-ca-p5 harmonic 97.33 120.00 # SOURCE3 1 - angle_coeff @angle:s4-ca-s4 harmonic 64.96 105.81 # SOURCE3 1 - angle_coeff @angle:s6-ca-s6 harmonic 66.03 105.81 # SOURCE3 1 - angle_coeff @angle:sh-ca-sh harmonic 61.27 120.24 # SOURCE3 1 - angle_coeff @angle:s-ca-s harmonic 61.42 125.14 # SOURCE3 1 - angle_coeff @angle:ss-ca-ss harmonic 62.91 115.15 # SOURCE3 1 - angle_coeff @angle:br-c-br harmonic 66.91 113.10 # SOURCE3 1 - angle_coeff @angle:br-c-c3 harmonic 63.34 110.74 # SOURCE3 1 0.0000 - angle_coeff @angle:br-c-o harmonic 63.19 121.46 # SOURCE3 5 1.6264 - angle_coeff @angle:c1-c-c1 harmonic 65.09 115.32 # SOURCE3 1 - angle_coeff @angle:c1-c-o harmonic 69.92 122.34 # SOURCE3 1 - angle_coeff @angle:c2-c-c2 harmonic 67.17 116.78 # SOURCE3 1 - angle_coeff @angle:c2-c-ha harmonic 48.65 115.95 # SOURCE3 1 - angle_coeff @angle:c2-c-o harmonic 72.77 119.12 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-c-s harmonic 64.67 119.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c-c3 harmonic 62.82 116.05 # SOURCE3 11 1.0986 - angle_coeff @angle:c3-c-ca harmonic 62.59 118.54 # SOURCE4 240 1.3614 - angle_coeff @angle:c3-c-cc harmonic 63.38 117.47 # CORR 46 - angle_coeff @angle:c3-c-cd harmonic 63.38 117.47 # CORR 46 - angle_coeff @angle:c3-c-ce harmonic 63.44 116.37 # CORR 233 - angle_coeff @angle:c3-c-cf harmonic 63.44 116.37 # CORR 233 - angle_coeff @angle:c3-c-cg harmonic 64.26 115.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-c-ch harmonic 64.26 115.00 # SOURCE2 1 same_as_c3-c-cg - angle_coeff @angle:c3-c-cl harmonic 58.18 111.99 # SOURCE3 2 0.0125 - angle_coeff @angle:c3-c-f harmonic 66.93 110.70 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-c-h4 harmonic 46.11 114.40 # SOURCE4 57 0.4032 - angle_coeff @angle:c3-c-ha harmonic 46.01 115.22 # SOURCE3 15 0.3181 - angle_coeff @angle:c3-c-i harmonic 56.87 112.94 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-n2 harmonic 66.62 114.53 # SOURCE3 1 - angle_coeff @angle:c3-c-n4 harmonic 64.61 112.26 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-c-n harmonic 67.86 115.15 # SOURCE3 153 2.7443 - angle_coeff @angle:c3-c-ne harmonic 68.03 111.56 # CORR 12 - angle_coeff @angle:c3-c-nf harmonic 68.03 111.56 # CORR 12 - angle_coeff @angle:c3-c-o harmonic 68.03 123.11 # SOURCE3 267 3.0977 - angle_coeff @angle:c3-c-oh harmonic 69.84 112.20 # SOURCE3 14 1.8324 - angle_coeff @angle:c3-c-os harmonic 69.26 111.96 # SOURCE3 15 2.3072 - angle_coeff @angle:c3-c-p3 harmonic 74.55 116.42 # SOURCE3 3 0.1291 - angle_coeff @angle:c3-c-p5 harmonic 73.81 118.90 # SOURCE3 1 - angle_coeff @angle:c3-c-pe harmonic 74.19 114.85 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-pf harmonic 74.19 114.85 # SOURCE3 1 same_as_c3-c-pe - angle_coeff @angle:c3-c-px harmonic 74.17 115.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-c-py harmonic 74.48 118.16 # SOURCE3 3 1.0735 - angle_coeff @angle:c3-c-s4 harmonic 59.64 114.79 # SOURCE3 1 - angle_coeff @angle:c3-c-s6 harmonic 59.65 114.72 # SOURCE3 1 - angle_coeff @angle:c3-c-s harmonic 62.03 123.73 # SOURCE3 9 1.4528 - angle_coeff @angle:c3-c-sh harmonic 61.97 114.21 # SOURCE3 3 2.3916 - angle_coeff @angle:c3-c-ss harmonic 62.41 114.32 # SOURCE3 5 2.7478 - angle_coeff @angle:c3-c-sx harmonic 59.48 113.97 # SOURCE3 3 0.0610 - angle_coeff @angle:c3-c-sy harmonic 59.89 114.28 # SOURCE3 3 0.7341 - angle_coeff @angle:ca-c-ca harmonic 63.03 118.58 # SOURCE4 144 2.1146 - angle_coeff @angle:ca-c-cc harmonic 64.24 116.07 # CORR 257 - angle_coeff @angle:ca-c-cd harmonic 64.24 116.07 # CORR 257 - angle_coeff @angle:ca-c-ce harmonic 63.21 118.92 # CORR 36 - angle_coeff @angle:ca-c-cf harmonic 63.21 118.92 # CORR 36 - angle_coeff @angle:ca-c-h4 harmonic 46.52 115.14 # SOURCE4 30 0.7320 - angle_coeff @angle:ca-c-ha harmonic 46.80 114.12 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c-n harmonic 68.47 115.14 # SOURCE4 571 1.4648 - angle_coeff @angle:ca-c-ne harmonic 67.74 114.39 # SOURCE4 5 0.2958 - angle_coeff @angle:ca-c-o harmonic 68.67 123.44 # SOURCE3 18 2.5574 - angle_coeff @angle:ca-c-oh harmonic 70.11 113.44 # SOURCE4 222 0.8421 - angle_coeff @angle:ca-c-os harmonic 68.78 115.54 # SOURCE3 5 2.6708 - angle_coeff @angle:ca-c-s harmonic 62.52 123.04 # SOURCE4 12 0.7935 - angle_coeff @angle:ca-c-sh harmonic 61.05 118.63 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-c-ss harmonic 62.45 115.13 # SOURCE4 12 1.0069 - angle_coeff @angle:br-cc-c harmonic 63.98 115.68 # SOURCE4 8 0.4970 - angle_coeff @angle:br-cc-cc harmonic 61.82 124.89 # SOURCE4 8 1.9479 - angle_coeff @angle:br-cc-cd harmonic 62.26 124.56 # SOURCE4 32 2.4696 - angle_coeff @angle:br-cc-na harmonic 64.60 121.42 # SOURCE4 6 0.5507 - angle_coeff @angle:c2-cc-c3 harmonic 63.27 126.11 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-cc-ca harmonic 65.34 124.66 # CORR 16 - angle_coeff @angle:c2-cc-cc harmonic 66.24 121.77 # CORR 32 - angle_coeff @angle:c2-cc-cd harmonic 69.09 117.02 # SOURCE3 2 0.0703 - angle_coeff @angle:c2-cc-ha harmonic 48.69 122.72 # SOURCE3 2 0.0092 - angle_coeff @angle:c2-cc-n harmonic 67.74 126.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cc-os harmonic 70.10 120.79 # CORR 13 - angle_coeff @angle:c-c-c3 harmonic 61.72 116.86 # SOURCE3 5 0.1653 - angle_coeff @angle:c3-cc-ca harmonic 61.96 125.89 # CORR 127 - angle_coeff @angle:c3-cc-cc harmonic 64.66 115.97 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cc-cd harmonic 64.81 119.45 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cc-cf harmonic 65.34 117.84 # CORR 2 - angle_coeff @angle:c3-cc-ha harmonic 45.11 121.52 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cc-n2 harmonic 65.80 126.87 # CORR 9 - angle_coeff @angle:c3-cc-n harmonic 66.33 119.11 # CORR 68 - angle_coeff @angle:c3-cc-na harmonic 65.50 122.78 # CORR 632 - angle_coeff @angle:c3-cc-nc harmonic 65.90 120.94 # CORR 309 - angle_coeff @angle:c3-cc-nd harmonic 66.32 122.13 # CORR 475 - angle_coeff @angle:c3-cc-os harmonic 67.54 116.88 # CORR 203 - angle_coeff @angle:c3-cc-ss harmonic 61.21 121.66 # CORR 171 - angle_coeff @angle:c-c-c harmonic 62.30 111.68 # SOURCE3 2 6.1226 - angle_coeff @angle:c-c-ca harmonic 61.73 118.34 # SOURCE4 26 1.0692 - angle_coeff @angle:ca-cc-cc harmonic 67.66 111.04 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cc-cd harmonic 68.23 113.51 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cc-ce harmonic 62.51 127.87 # SOURCE4 11 1.7579 - angle_coeff @angle:ca-cc-h4 harmonic 45.57 128.66 # SOURCE3 10 3.1167 - angle_coeff @angle:ca-cc-ha harmonic 46.40 124.04 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cc-n harmonic 68.46 117.67 # CORR 18 - angle_coeff @angle:ca-cc-nc harmonic 67.69 120.67 # CORR 162 - angle_coeff @angle:ca-cc-nd harmonic 67.92 123.02 # CORR 188 - angle_coeff @angle:ca-cc-nh harmonic 67.46 122.45 # SOURCE4 9 1.4092 - angle_coeff @angle:ca-cc-oh harmonic 69.61 117.71 # CORR 21 - angle_coeff @angle:ca-cc-os harmonic 69.82 115.16 # CORR 134 - angle_coeff @angle:ca-cc-ss harmonic 62.30 120.51 # CORR 43 - angle_coeff @angle:c-cc-c2 harmonic 65.60 120.92 # CORR 22 - angle_coeff @angle:c-cc-c3 harmonic 63.60 117.42 # CORR 126 - angle_coeff @angle:c-cc-c harmonic 63.42 121.17 # CORR 64 - angle_coeff @angle:c-c-cc harmonic 64.02 111.67 # SOURCE3 4 5.5146 - angle_coeff @angle:c-cc-ca harmonic 63.55 122.95 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-cc harmonic 63.72 122.69 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-c-cc harmonic 64.80 116.04 # CORR 56 - angle_coeff @angle:cc-cc-cc harmonic 67.88 110.70 # SOURCE3 54 3.4091 - angle_coeff @angle:cc-cc-cd harmonic 68.16 114.19 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cc-ce harmonic 62.78 127.20 # CORR 42 - angle_coeff @angle:cc-cc-cf harmonic 65.88 122.59 # CORR 39 - angle_coeff @angle:cc-cc-cg harmonic 63.63 126.15 # CORR 27 - angle_coeff @angle:c-cc-cd harmonic 65.25 121.42 # CORR 1708 - angle_coeff @angle:cc-c-cd harmonic 65.73 112.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c-cc-ce harmonic 63.20 122.73 # CORR 10 - angle_coeff @angle:cc-c-ce harmonic 64.64 115.68 # SOURCE4 6 1.2033 - angle_coeff @angle:cc-cc-f harmonic 66.35 119.41 # SOURCE4 7 0.4917 - angle_coeff @angle:c-cc-cg harmonic 64.98 118.14 # SOURCE4 7 0.7745 - angle_coeff @angle:cc-cc-h4 harmonic 45.56 129.47 # SOURCE3 171 2.2734 - angle_coeff @angle:cc-cc-ha harmonic 47.14 120.86 # CORR 1751 - angle_coeff @angle:c-cc-cl harmonic 58.39 116.05 # CORR 24 - angle_coeff @angle:cc-cc-n2 harmonic 69.48 121.15 # CORR 12 - angle_coeff @angle:cc-cc-n harmonic 67.95 119.89 # SOURCE3 36 0.2095 - angle_coeff @angle:cc-cc-na harmonic 72.21 106.80 # SOURCE3 33 0.6297 - angle_coeff @angle:cc-cc-nc harmonic 67.53 121.69 # CORR 105 - angle_coeff @angle:cc-cc-nd harmonic 71.15 112.56 # SOURCE3 141 4.2871 - angle_coeff @angle:cc-cc-nh harmonic 68.41 119.51 # CORR 228 - angle_coeff @angle:cc-cc-oh harmonic 68.53 121.96 # CORR 27 - angle_coeff @angle:cc-cc-os harmonic 69.34 117.23 # CORR 211 - angle_coeff @angle:cc-cc-pd harmonic 80.79 115.36 # SOURCE3 84 same_as_cd-cd-pc - angle_coeff @angle:cc-cc-ss harmonic 62.45 120.12 # CORR 31 - angle_coeff @angle:cc-cc-sy harmonic 59.22 128.36 # SOURCE4 8 0.9813 - angle_coeff @angle:c-c-cd harmonic 64.02 111.67 # SOURCE3 4 5.5146 - angle_coeff @angle:cd-cc-cd harmonic 67.89 120.23 # CORR 133 - angle_coeff @angle:cd-cc-ce harmonic 63.67 128.41 # CORR 210 - angle_coeff @angle:cd-cc-cl harmonic 57.46 123.70 # CORR 62 - angle_coeff @angle:cd-cc-f harmonic 67.42 121.08 # SOURCE4 28 0.8788 - angle_coeff @angle:cd-cc-h4 harmonic 47.19 129.11 # SOURCE3 418 3.1355 - angle_coeff @angle:cd-cc-ha harmonic 48.35 122.89 # SOURCE3 584 2.9334 - angle_coeff @angle:cd-cc-n harmonic 70.72 115.52 # SOURCE3 52 1.3322 - angle_coeff @angle:cd-cc-na harmonic 72.91 109.42 # SOURCE3 265 2.6051 - angle_coeff @angle:cd-cc-nc harmonic 72.01 111.75 # CORR 1101 - angle_coeff @angle:cd-cc-nh harmonic 68.69 123.89 # CORR 106 - angle_coeff @angle:cd-cc-no harmonic 65.78 128.95 # SOURCE4 117 1.4740 - angle_coeff @angle:cd-cc-oh harmonic 69.56 123.89 # CORR 106 - angle_coeff @angle:cd-cc-os harmonic 69.96 120.30 # SOURCE3 64 5.4354 - angle_coeff @angle:cd-cc-ss harmonic 65.44 111.55 # CORR 884 - angle_coeff @angle:cd-cc-sy harmonic 60.54 124.91 # CORR 41 - angle_coeff @angle:ce-cc-na harmonic 66.32 124.22 # CORR 48 - angle_coeff @angle:ce-cc-nc harmonic 67.01 121.29 # CORR 37 - angle_coeff @angle:ce-cc-nd harmonic 67.80 121.51 # CORR 37 - angle_coeff @angle:ce-cc-os harmonic 68.17 119.03 # CORR 66 - angle_coeff @angle:ce-cc-ss harmonic 61.83 121.44 # CORR 38 - angle_coeff @angle:c-cc-f harmonic 66.16 116.87 # SOURCE4 16 0.5322 - angle_coeff @angle:cg-cc-na harmonic 67.51 122.35 # SOURCE4 5 0.8112 - angle_coeff @angle:cg-cc-ss harmonic 62.33 120.70 # SOURCE4 12 0.9090 - angle_coeff @angle:cc-c-h4 harmonic 47.13 115.45 # SOURCE4 5 0.8021 - angle_coeff @angle:c-cc-ha harmonic 46.99 117.02 # SOURCE3 56 1.9713 - angle_coeff @angle:cl-cc-na harmonic 59.37 121.61 # SOURCE4 12 0.3436 - angle_coeff @angle:cl-cc-nd harmonic 59.35 122.97 # CORR 6 - angle_coeff @angle:cl-cc-ss harmonic 58.09 119.85 # SOURCE4 11 1.0626 - angle_coeff @angle:c-cc-n2 harmonic 68.54 120.89 # CORR 2 - angle_coeff @angle:c-cc-n harmonic 68.11 116.32 # CORR 21 - angle_coeff @angle:cc-c-n harmonic 70.19 111.86 # SOURCE3 36 2.3407 - angle_coeff @angle:c-cc-nc harmonic 66.19 123.47 # CORR 24 - angle_coeff @angle:cc-c-nd harmonic 67.92 116.21 # CORR 33 - angle_coeff @angle:c-cc-nd harmonic 67.50 121.67 # CORR 47 - angle_coeff @angle:c-cc-ne harmonic 67.11 119.88 # SOURCE4 6 0.3139 - angle_coeff @angle:cc-c-o harmonic 68.91 125.71 # SOURCE3 66 2.4784 - angle_coeff @angle:c-cc-oh harmonic 70.04 113.64 # CORR 53 - angle_coeff @angle:cc-c-oh harmonic 71.00 113.10 # CORR 85 - angle_coeff @angle:c-cc-os harmonic 67.83 119.39 # CORR 78 - angle_coeff @angle:cc-c-os harmonic 70.50 112.30 # SOURCE3 6 2.7842 - angle_coeff @angle:cc-c-s harmonic 61.67 127.94 # SOURCE4 12 0.9342 - angle_coeff @angle:cc-c-ss harmonic 63.47 112.52 # SOURCE4 10 0.6933 - angle_coeff @angle:cx-cc-nd harmonic 65.61 127.75 # SOURCE4 12 1.7156 - angle_coeff @angle:cx-cc-os harmonic 67.94 118.08 # SOURCE4 10 0.0955 - angle_coeff @angle:cd-c-cd harmonic 64.80 116.04 # CORR 56 - angle_coeff @angle:cd-c-cx harmonic 63.88 117.46 # SOURCE4 13 0.1625 - angle_coeff @angle:cd-c-n harmonic 70.19 111.86 # SOURCE3 36 2.3407 - angle_coeff @angle:cd-c-nc harmonic 67.92 116.21 # CORR 33 - angle_coeff @angle:cd-c-nd harmonic 68.65 113.75 # SOURCE4 14 0.0860 - angle_coeff @angle:cd-c-o harmonic 68.91 125.71 # SOURCE3 66 2.4784 - angle_coeff @angle:cd-c-oh harmonic 71.00 113.10 # CORR 85 - angle_coeff @angle:cd-c-os harmonic 70.50 112.30 # SOURCE3 6 2.7842 - angle_coeff @angle:ce-c-ce harmonic 64.34 115.80 # CORR 74 - angle_coeff @angle:ce-c-cf harmonic 64.04 116.89 # SOURCE4 11 1.6021 - angle_coeff @angle:ce-c-cx harmonic 63.95 116.25 # SOURCE4 6 0.6351 - angle_coeff @angle:ce-c-h4 harmonic 46.93 114.88 # SOURCE4 19 0.3355 - angle_coeff @angle:ce-c-ha harmonic 46.93 115.22 # SOURCE3 7 2.4188 - angle_coeff @angle:ce-c-n harmonic 68.80 115.27 # CORR 32 - angle_coeff @angle:ce-c-o harmonic 69.27 122.92 # SOURCE3 17 3.5085 - angle_coeff @angle:ce-c-oh harmonic 70.32 114.09 # CORR 128 - angle_coeff @angle:ce-c-os harmonic 70.16 112.28 # CORR 149 - angle_coeff @angle:ce-c-s harmonic 64.09 117.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-c-ss harmonic 63.94 110.39 # SOURCE4 5 0.6050 - angle_coeff @angle:cf-c-cf harmonic 64.34 115.80 # CORR 74 - angle_coeff @angle:cf-c-ha harmonic 46.93 115.22 # SOURCE3 7 same_as_ce-c-ha - angle_coeff @angle:cf-c-n harmonic 68.80 115.27 # CORR 32 - angle_coeff @angle:cf-c-o harmonic 69.27 122.92 # SOURCE3 17 3.5085 - angle_coeff @angle:cf-c-oh harmonic 70.32 114.09 # CORR 128 - angle_coeff @angle:cf-c-os harmonic 70.16 112.28 # CORR 149 - angle_coeff @angle:cf-c-s harmonic 64.09 117.80 # SOURCE3 1 same_as_ce-c-s - angle_coeff @angle:cg-c-cg harmonic 65.44 115.38 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-c-ha harmonic 47.80 113.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-c-o harmonic 70.21 122.31 # SOURCE3 2 0.0000 - angle_coeff @angle:c-c-h4 harmonic 44.62 116.36 # SOURCE4 5 0.5586 - angle_coeff @angle:h4-cc-n harmonic 50.39 117.62 # SOURCE3 53 0.9721 - angle_coeff @angle:h4-cc-na harmonic 50.22 119.66 # SOURCE3 294 2.4702 - angle_coeff @angle:h4-cc-nc harmonic 50.00 120.03 # SOURCE3 16 2.3863 - angle_coeff @angle:h4-cc-nd harmonic 51.39 119.11 # SOURCE3 135 1.6946 - angle_coeff @angle:h4-cc-os harmonic 52.27 111.89 # SOURCE3 61 2.3500 - angle_coeff @angle:h4-cc-ss harmonic 42.95 117.75 # SOURCE3 40 3.1156 - angle_coeff @angle:h5-cc-n harmonic 50.84 115.72 # CORR 20 - angle_coeff @angle:h5-cc-na harmonic 49.76 122.10 # SOURCE3 16 1.4626 - angle_coeff @angle:h5-cc-nc harmonic 49.29 123.70 # SOURCE3 6 0.3547 - angle_coeff @angle:h5-cc-nd harmonic 50.13 125.38 # SOURCE3 40 2.2157 - angle_coeff @angle:h5-cc-os harmonic 51.30 116.33 # SOURCE3 12 3.2919 - angle_coeff @angle:h5-cc-ss harmonic 42.19 122.00 # SOURCE3 6 0.7237 - angle_coeff @angle:c-c-ha harmonic 44.85 115.43 # SOURCE2 3 0.6549 - angle_coeff @angle:ha-cc-na harmonic 49.82 121.50 # SOURCE2 1 0.0000 - angle_coeff @angle:ha-cc-nc harmonic 50.73 116.54 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cc-nd harmonic 51.41 118.88 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cc-os harmonic 52.49 110.86 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cc-pd harmonic 53.59 121.76 # SOURCE3 84 same_as_ha-cd-pc - angle_coeff @angle:ha-cc-ss harmonic 42.26 121.64 # SOURCE2 5 1.3276 - angle_coeff @angle:ch-c-ch harmonic 65.44 115.38 # SOURCE3 1 same_as_cg-c-cg - angle_coeff @angle:ch-c-ha harmonic 47.80 113.90 # SOURCE2 1 same_as_cg-c-ha - angle_coeff @angle:ch-c-o harmonic 70.21 122.31 # SOURCE3 2 same_as_cg-c-o - angle_coeff @angle:cl-c-cl harmonic 54.78 111.30 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-f harmonic 59.05 112.00 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-ha harmonic 40.42 109.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-c-o harmonic 59.78 121.51 # SOURCE3 6 1.6987 - angle_coeff @angle:cl-c-s harmonic 56.74 127.60 # SOURCE2 1 0.0000 - angle_coeff @angle:c-c-n harmonic 67.53 112.14 # SOURCE4 53 2.1247 - angle_coeff @angle:na-cc-nc harmonic 70.72 121.62 # CORR 231 - angle_coeff @angle:na-cc-nd harmonic 74.78 112.02 # SOURCE3 17 2.2434 - angle_coeff @angle:na-cc-no harmonic 68.48 124.90 # SOURCE4 48 0.7933 - angle_coeff @angle:na-cc-oh harmonic 73.25 117.26 # SOURCE4 16 0.9090 - angle_coeff @angle:na-cc-sx harmonic 63.25 117.04 # SOURCE4 13 0.4187 - angle_coeff @angle:na-cc-sy harmonic 63.13 120.55 # SOURCE4 7 1.7547 - angle_coeff @angle:nc-cc-nd harmonic 73.35 115.96 # CORR 222 - angle_coeff @angle:nc-cc-nh harmonic 72.33 116.85 # CORR 35 - angle_coeff @angle:nc-cc-no harmonic 69.31 121.54 # SOURCE4 7 0.9221 - angle_coeff @angle:nc-cc-ss harmonic 64.63 119.86 # SOURCE3 2 0.0000 - angle_coeff @angle:nd-cc-nd harmonic 70.88 128.17 # SOURCE4 7 0.0269 - angle_coeff @angle:nd-cc-ne harmonic 69.29 129.66 # SOURCE4 7 0.4306 - angle_coeff @angle:nd-cc-nh harmonic 72.41 120.11 # SOURCE3 5 0.9313 - angle_coeff @angle:nd-cc-no harmonic 69.90 122.68 # SOURCE4 16 0.3393 - angle_coeff @angle:nd-cc-oh harmonic 72.93 121.54 # CORR 22 - angle_coeff @angle:nd-cc-os harmonic 73.85 116.29 # CORR 209 - angle_coeff @angle:nd-cc-sh harmonic 62.75 124.92 # SOURCE4 5 0.9563 - angle_coeff @angle:nd-cc-ss harmonic 66.51 114.51 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cc-sx harmonic 60.81 127.60 # SOURCE4 14 1.1650 - angle_coeff @angle:nd-cc-sy harmonic 62.75 123.08 # SOURCE4 13 1.0531 - angle_coeff @angle:ne-cc-ss harmonic 65.39 116.99 # SOURCE4 7 0.1657 - angle_coeff @angle:nh-cc-nh harmonic 72.93 115.96 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-cc-os harmonic 72.96 116.69 # CORR 25 - angle_coeff @angle:nh-cc-ss harmonic 64.19 121.94 # CORR 91 - angle_coeff @angle:n-cc-n2 harmonic 74.78 114.48 # SOURCE4 15 2.3208 - angle_coeff @angle:n-cc-na harmonic 70.47 122.14 # CORR 59 - angle_coeff @angle:n-cc-nc harmonic 69.35 125.66 # CORR 64 - angle_coeff @angle:n-cc-nd harmonic 71.12 122.98 # CORR 229 - angle_coeff @angle:n-cc-nh harmonic 72.22 116.87 # CORR 79 - angle_coeff @angle:no-cc-os harmonic 71.01 117.59 # SOURCE4 62 0.2199 - angle_coeff @angle:no-cc-ss harmonic 63.76 121.10 # SOURCE4 10 0.0957 - angle_coeff @angle:n-cc-ss harmonic 63.75 123.03 # CORR 45 - angle_coeff @angle:c-c-o harmonic 67.16 120.99 # SOURCE4 233 2.0333 - angle_coeff @angle:c-c-oh harmonic 68.20 113.23 # SOURCE3 5 0.5615 - angle_coeff @angle:c-c-os harmonic 68.18 111.39 # SOURCE4 14 0.4038 - angle_coeff @angle:os-cc-ss harmonic 61.99 132.01 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-cc-ss harmonic 62.44 121.37 # CORR 22 - angle_coeff @angle:ss-cc-sy harmonic 61.51 121.70 # CORR 39 - angle_coeff @angle:cx-c-cx harmonic 85.45 64.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-c-n harmonic 68.69 114.49 # SOURCE4 23 1.4914 - angle_coeff @angle:cx-c-o harmonic 68.88 122.82 # SOURCE4 97 2.2075 - angle_coeff @angle:cx-c-oh harmonic 70.49 112.32 # SOURCE4 10 0.6413 - angle_coeff @angle:cx-c-os harmonic 70.06 111.48 # SOURCE4 16 1.3998 - angle_coeff @angle:cy-c-cy harmonic 70.14 90.55 # SOURCE2 2 2.4500 - angle_coeff @angle:cy-c-n harmonic 75.43 91.54 # SOURCE4 249 0.5104 - angle_coeff @angle:cy-c-o harmonic 64.27 135.04 # SOURCE4 253 1.3450 - angle_coeff @angle:cy-c-oh harmonic 69.09 112.48 # SOURCE4 5 1.0793 - angle_coeff @angle:cy-c-os harmonic 74.55 94.89 # SOURCE4 8 0.6016 - angle_coeff @angle:c2-cd-c3 harmonic 63.27 126.11 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-cd-ca harmonic 65.34 124.66 # CORR 16 - angle_coeff @angle:c2-cd-cc harmonic 69.09 117.02 # SOURCE3 2 same_as_c2-cc-cd - angle_coeff @angle:c2-cd-cd harmonic 66.24 121.77 # CORR 32 - angle_coeff @angle:c2-cd-ha harmonic 48.69 122.72 # SOURCE3 2 same_as_c2-cc-ha - angle_coeff @angle:c2-cd-n harmonic 67.74 126.90 # SOURCE3 1 same_as_c2-cc-n - angle_coeff @angle:c2-cd-os harmonic 70.10 120.79 # CORR 13 - angle_coeff @angle:c3-cd-ca harmonic 61.96 125.89 # CORR 127 - angle_coeff @angle:c3-cd-cc harmonic 64.81 119.45 # SOURCE3 35 8.2040 - angle_coeff @angle:c3-cd-cd harmonic 64.66 115.97 # SOURCE3 4 3.0507 - angle_coeff @angle:c3-cd-ce harmonic 65.34 117.84 # CORR 2 - angle_coeff @angle:c3-cd-ha harmonic 45.11 121.52 # SOURCE3 32 3.2091 - angle_coeff @angle:c3-cd-n2 harmonic 65.80 126.87 # CORR 9 - angle_coeff @angle:c3-cd-n harmonic 66.33 119.11 # CORR 68 - angle_coeff @angle:c3-cd-na harmonic 65.50 122.78 # CORR 632 - angle_coeff @angle:c3-cd-nc harmonic 66.32 122.13 # CORR 475 - angle_coeff @angle:c3-cd-nd harmonic 65.90 120.94 # CORR 309 - angle_coeff @angle:c3-cd-os harmonic 67.54 116.88 # CORR 203 - angle_coeff @angle:c3-cd-ss harmonic 61.21 121.66 # CORR 171 - angle_coeff @angle:ca-cd-cc harmonic 68.23 113.51 # SOURCE3 26 7.4229 - angle_coeff @angle:ca-cd-cd harmonic 67.66 111.04 # SOURCE3 9 7.9455 - angle_coeff @angle:ca-cd-ce harmonic 65.09 125.10 # SOURCE4 9 1.9265 - angle_coeff @angle:ca-cd-h4 harmonic 45.57 128.66 # SOURCE3 10 3.1167 - angle_coeff @angle:ca-cd-ha harmonic 46.40 124.04 # SOURCE3 34 3.6691 - angle_coeff @angle:ca-cd-n harmonic 68.46 117.67 # CORR 18 - angle_coeff @angle:ca-cd-na harmonic 67.03 123.45 # SOURCE4 39 1.9138 - angle_coeff @angle:ca-cd-nc harmonic 67.92 123.02 # CORR 188 - angle_coeff @angle:ca-cd-nd harmonic 67.69 120.67 # CORR 162 - angle_coeff @angle:ca-cd-oh harmonic 69.61 117.71 # CORR 21 - angle_coeff @angle:ca-cd-os harmonic 69.82 115.16 # CORR 134 - angle_coeff @angle:ca-cd-ss harmonic 62.30 120.51 # CORR 43 - angle_coeff @angle:c-cd-c2 harmonic 65.60 120.92 # CORR 22 - angle_coeff @angle:c-cd-c3 harmonic 63.60 117.42 # CORR 126 - angle_coeff @angle:c-cd-c harmonic 63.42 121.17 # CORR 64 - angle_coeff @angle:c-cd-ca harmonic 63.55 122.95 # SOURCE3 1 same_as_c-cc-ca - angle_coeff @angle:c-cd-cc harmonic 65.25 121.42 # CORR 1708 - angle_coeff @angle:cc-cd-cc harmonic 67.89 120.23 # CORR 133 - angle_coeff @angle:cc-cd-cd harmonic 68.16 114.19 # SOURCE3 517 6.5960 - angle_coeff @angle:cc-cd-cf harmonic 63.67 128.41 # CORR 210 - angle_coeff @angle:cc-cd-ch harmonic 64.92 126.05 # SOURCE4 30 1.4695 - angle_coeff @angle:cc-cd-cl harmonic 57.46 123.70 # CORR 62 - angle_coeff @angle:cc-cd-cy harmonic 63.93 122.13 # SOURCE4 10 0.8509 - angle_coeff @angle:c-cd-cd harmonic 63.72 122.69 # SOURCE3 2 0.0000 - angle_coeff @angle:c-cd-cf harmonic 63.20 122.73 # CORR 10 - angle_coeff @angle:cc-cd-h4 harmonic 47.19 129.11 # SOURCE3 418 3.1355 - angle_coeff @angle:cc-cd-ha harmonic 48.35 122.89 # SOURCE3 584 2.9334 - angle_coeff @angle:c-cd-cl harmonic 58.39 116.05 # CORR 24 - angle_coeff @angle:cc-cd-n harmonic 70.72 115.52 # SOURCE3 52 1.3322 - angle_coeff @angle:cc-cd-na harmonic 72.91 109.42 # SOURCE3 265 2.6051 - angle_coeff @angle:cc-cd-nc harmonic 69.42 123.82 # SOURCE4 14 0.3678 - angle_coeff @angle:cc-cd-nd harmonic 72.01 111.75 # CORR 1101 - angle_coeff @angle:cc-cd-nh harmonic 68.69 123.89 # CORR 106 - angle_coeff @angle:cc-cd-oh harmonic 69.56 123.89 # CORR 106 - angle_coeff @angle:cc-cd-os harmonic 69.96 120.30 # SOURCE3 64 5.4354 - angle_coeff @angle:cc-cd-ss harmonic 65.44 111.55 # CORR 884 - angle_coeff @angle:cc-cd-sy harmonic 60.54 124.91 # CORR 41 - angle_coeff @angle:cd-cd-cd harmonic 67.88 110.70 # SOURCE3 54 3.4091 - angle_coeff @angle:cd-cd-ce harmonic 65.88 122.59 # CORR 39 - angle_coeff @angle:cd-cd-cf harmonic 62.78 127.20 # CORR 42 - angle_coeff @angle:cd-cd-ch harmonic 63.63 126.15 # CORR 27 - angle_coeff @angle:cd-cd-cy harmonic 63.17 120.93 # SOURCE4 6 1.2205 - angle_coeff @angle:cd-cd-h4 harmonic 45.56 129.47 # SOURCE3 171 2.2734 - angle_coeff @angle:cd-cd-ha harmonic 47.14 120.86 # CORR 1751 - angle_coeff @angle:cd-cd-n2 harmonic 69.48 121.15 # CORR 12 - angle_coeff @angle:cd-cd-n harmonic 67.95 119.89 # SOURCE3 36 0.2095 - angle_coeff @angle:cd-cd-na harmonic 72.21 106.80 # SOURCE3 33 same_as_cc-cc-na - angle_coeff @angle:cd-cd-nc harmonic 71.15 112.56 # SOURCE3 141 4.2871 - angle_coeff @angle:cd-cd-nd harmonic 67.53 121.69 # CORR 105 - angle_coeff @angle:cd-cd-nh harmonic 68.41 119.51 # CORR 228 - angle_coeff @angle:cd-cd-oh harmonic 68.53 121.96 # CORR 27 - angle_coeff @angle:cd-cd-os harmonic 69.34 117.23 # CORR 211 - angle_coeff @angle:cd-cd-pc harmonic 80.79 115.36 # SOURCE3 84 3.2889 - angle_coeff @angle:cd-cd-ss harmonic 62.45 120.12 # CORR 31 - angle_coeff @angle:ce-cd-nd harmonic 68.22 124.90 # SOURCE4 5 2.3975 - angle_coeff @angle:cf-cd-na harmonic 66.32 124.22 # CORR 48 - angle_coeff @angle:cf-cd-nc harmonic 67.80 121.51 # CORR 37 - angle_coeff @angle:cf-cd-nd harmonic 67.01 121.29 # CORR 37 - angle_coeff @angle:cf-cd-os harmonic 68.17 119.03 # CORR 66 - angle_coeff @angle:cf-cd-ss harmonic 61.83 121.44 # CORR 38 - angle_coeff @angle:c-cd-h4 harmonic 46.77 118.19 # SOURCE4 8 0.2226 - angle_coeff @angle:c-cd-ha harmonic 46.99 117.02 # SOURCE3 56 1.9713 - angle_coeff @angle:cl-cd-nc harmonic 59.35 122.97 # CORR 6 - angle_coeff @angle:c-cd-n2 harmonic 68.54 120.89 # CORR 2 - angle_coeff @angle:c-cd-n harmonic 68.11 116.32 # CORR 21 - angle_coeff @angle:c-cd-nc harmonic 67.50 121.67 # CORR 47 - angle_coeff @angle:c-cd-nd harmonic 66.19 123.47 # CORR 24 - angle_coeff @angle:c-cd-oh harmonic 70.04 113.64 # CORR 53 - angle_coeff @angle:c-cd-os harmonic 67.83 119.39 # CORR 78 - angle_coeff @angle:h4-cd-n harmonic 50.39 117.62 # SOURCE3 53 0.9721 - angle_coeff @angle:h4-cd-na harmonic 50.22 119.66 # SOURCE3 294 2.4702 - angle_coeff @angle:h4-cd-nc harmonic 51.39 119.11 # SOURCE3 135 1.6946 - angle_coeff @angle:h4-cd-nd harmonic 50.00 120.03 # SOURCE3 16 2.3863 - angle_coeff @angle:h4-cd-os harmonic 52.27 111.89 # SOURCE3 61 2.3500 - angle_coeff @angle:h4-cd-ss harmonic 42.95 117.75 # SOURCE3 40 3.1156 - angle_coeff @angle:h5-cd-n harmonic 50.84 115.72 # CORR 20 - angle_coeff @angle:h5-cd-na harmonic 49.76 122.10 # SOURCE3 16 1.4626 - angle_coeff @angle:h5-cd-nc harmonic 50.13 125.38 # SOURCE3 40 2.2157 - angle_coeff @angle:h5-cd-nd harmonic 49.29 123.70 # SOURCE3 6 0.3547 - angle_coeff @angle:h5-cd-os harmonic 51.30 116.33 # SOURCE3 12 3.2919 - angle_coeff @angle:h5-cd-ss harmonic 42.19 122.00 # SOURCE3 6 0.7237 - angle_coeff @angle:ha-cd-na harmonic 49.82 121.50 # SOURCE2 1 same_as_ha-cc-na - angle_coeff @angle:ha-cd-nc harmonic 51.41 118.88 # SOURCE3 20 2.8923 - angle_coeff @angle:ha-cd-nd harmonic 50.73 116.54 # SOURCE3 5 1.4482 - angle_coeff @angle:ha-cd-os harmonic 52.49 110.86 # SOURCE3 7 1.3846 - angle_coeff @angle:ha-cd-pc harmonic 53.59 121.76 # SOURCE3 84 2.2216 - angle_coeff @angle:ha-cd-ss harmonic 42.26 121.64 # SOURCE2 5 same_as_ha-cc-ss - angle_coeff @angle:na-cd-nc harmonic 74.78 112.02 # SOURCE3 17 2.2434 - angle_coeff @angle:na-cd-nd harmonic 70.72 121.62 # CORR 231 - angle_coeff @angle:na-cd-nh harmonic 72.43 116.98 # SOURCE4 46 1.4937 - angle_coeff @angle:na-cd-ss harmonic 67.07 111.46 # SOURCE4 20 0.8600 - angle_coeff @angle:nc-cd-nd harmonic 73.35 115.96 # CORR 222 - angle_coeff @angle:nc-cd-nh harmonic 72.41 120.11 # SOURCE3 5 0.9313 - angle_coeff @angle:nc-cd-oh harmonic 72.93 121.54 # CORR 22 - angle_coeff @angle:nc-cd-os harmonic 73.85 116.29 # CORR 209 - angle_coeff @angle:nc-cd-ss harmonic 66.51 114.51 # SOURCE3 8 0.3449 - angle_coeff @angle:nd-cd-nd harmonic 69.47 125.58 # SOURCE4 13 0.4672 - angle_coeff @angle:nd-cd-nh harmonic 72.33 116.85 # CORR 35 - angle_coeff @angle:nd-cd-ss harmonic 64.63 119.86 # SOURCE3 2 same_as_nc-cc-ss - angle_coeff @angle:nh-cd-nh harmonic 72.93 115.96 # SOURCE3 1 same_as_nh-cc-nh - angle_coeff @angle:nh-cd-os harmonic 72.96 116.69 # CORR 25 - angle_coeff @angle:nh-cd-ss harmonic 64.19 121.94 # CORR 91 - angle_coeff @angle:n-cd-na harmonic 70.47 122.14 # CORR 59 - angle_coeff @angle:n-cd-nc harmonic 71.12 122.98 # CORR 229 - angle_coeff @angle:n-cd-nd harmonic 69.35 125.66 # CORR 64 - angle_coeff @angle:n-cd-nh harmonic 72.22 116.87 # CORR 79 - angle_coeff @angle:n-cd-ss harmonic 63.75 123.03 # CORR 45 - angle_coeff @angle:oh-cd-os harmonic 75.54 111.61 # SOURCE4 6 1.1909 - angle_coeff @angle:os-cd-ss harmonic 61.99 132.01 # SOURCE3 1 same_as_os-cc-ss - angle_coeff @angle:ss-cd-ss harmonic 62.44 121.37 # CORR 22 - angle_coeff @angle:ss-cd-sy harmonic 61.51 121.70 # CORR 39 - angle_coeff @angle:c2-ce-c3 harmonic 64.30 122.89 # SOURCE3 7 1.0449 - angle_coeff @angle:c2-ce-ca harmonic 65.16 123.08 # SOURCE3 6 2.1589 - angle_coeff @angle:c2-ce-cc harmonic 65.62 123.27 # CORR 72 - angle_coeff @angle:c2-ce-ce harmonic 65.73 123.08 # SOURCE3 12 0.6518 - angle_coeff @angle:c2-ce-cg harmonic 66.66 121.67 # CORR 21 - angle_coeff @angle:c2-ce-cl harmonic 57.87 119.51 # SOURCE4 24 1.4963 - angle_coeff @angle:c2-ce-h4 harmonic 48.64 125.58 # SOURCE4 11 0.9381 - angle_coeff @angle:c2-ce-ha harmonic 49.56 121.10 # SOURCE3 46 2.4054 - angle_coeff @angle:c2-ce-n1 harmonic 72.67 117.85 # SOURCE4 7 0.3180 - angle_coeff @angle:c2-ce-n2 harmonic 70.34 128.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ce-na harmonic 69.29 119.19 # SOURCE4 5 0.8452 - angle_coeff @angle:c2-ce-ne harmonic 69.73 118.32 # SOURCE3 7 1.0468 - angle_coeff @angle:c2-ce-oh harmonic 70.32 123.78 # SOURCE4 10 1.8182 - angle_coeff @angle:c2-ce-p2 harmonic 77.91 118.24 # SOURCE3 1 - angle_coeff @angle:c2-ce-pe harmonic 77.59 118.76 # SOURCE3 8 2.3984 - angle_coeff @angle:c2-ce-px harmonic 77.17 119.72 # SOURCE3 6 0.5213 - angle_coeff @angle:c2-ce-py harmonic 77.39 122.13 # SOURCE3 5 3.1367 - angle_coeff @angle:c2-ce-sx harmonic 61.64 119.87 # SOURCE3 5 0.8557 - angle_coeff @angle:c2-ce-sy harmonic 61.96 120.35 # SOURCE3 5 0.5401 - angle_coeff @angle:c3-ce-ca harmonic 62.76 119.28 # CORR 178 - angle_coeff @angle:c3-ce-cc harmonic 63.42 118.22 # CORR 39 - angle_coeff @angle:c3-ce-ce harmonic 63.80 116.99 # CORR 244 - angle_coeff @angle:c3-ce-cf harmonic 64.52 122.11 # CORR 221 - angle_coeff @angle:c3-ce-cg harmonic 63.79 118.48 # SOURCE4 8 1.4756 - angle_coeff @angle:c3-ce-n2 harmonic 66.92 122.70 # CORR 81 - angle_coeff @angle:c3-ce-nf harmonic 67.26 120.75 # SOURCE4 6 2.1938 - angle_coeff @angle:c3-ce-nh harmonic 65.76 119.90 # SOURCE4 5 0.9634 - angle_coeff @angle:ca-ce-ca harmonic 63.94 117.58 # CORR 112 - angle_coeff @angle:ca-ce-cc harmonic 64.21 118.06 # CORR 17 - angle_coeff @angle:ca-ce-ce harmonic 63.84 119.62 # SOURCE4 14 1.9171 - angle_coeff @angle:ca-ce-cf harmonic 64.07 127.39 # CORR 318 - angle_coeff @angle:ca-ce-cl harmonic 57.99 114.22 # SOURCE4 6 1.3164 - angle_coeff @angle:ca-ce-h4 harmonic 46.71 116.86 # SOURCE4 74 0.9179 - angle_coeff @angle:ca-ce-ha harmonic 47.07 115.16 # CORR 345 - angle_coeff @angle:ca-ce-n2 harmonic 68.51 120.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ce-nf harmonic 67.74 122.66 # CORR 22 - angle_coeff @angle:ca-ce-nh harmonic 67.87 115.51 # SOURCE4 93 0.9284 - angle_coeff @angle:ca-ce-oh harmonic 68.85 116.37 # CORR 11 - angle_coeff @angle:ca-ce-os harmonic 68.60 115.58 # SOURCE4 8 1.0735 - angle_coeff @angle:ca-ce-ss harmonic 61.21 117.73 # SOURCE4 5 1.1596 - angle_coeff @angle:c-ce-c2 harmonic 65.82 120.42 # SOURCE3 13 1.8877 - angle_coeff @angle:c-ce-c3 harmonic 63.35 116.92 # CORR 188 - angle_coeff @angle:c-ce-c harmonic 62.59 122.38 # CORR 23 - angle_coeff @angle:c-ce-ca harmonic 63.79 117.98 # SOURCE4 8 1.5129 - angle_coeff @angle:cc-ce-cd harmonic 63.28 130.36 # SOURCE4 5 2.3402 - angle_coeff @angle:cc-ce-cf harmonic 64.87 126.20 # CORR 88 - angle_coeff @angle:c-ce-cd harmonic 63.81 126.07 # CORR 2 - angle_coeff @angle:c-ce-ce harmonic 63.46 120.89 # SOURCE4 16 1.8719 - angle_coeff @angle:c-ce-cf harmonic 64.26 126.41 # SOURCE3 2 5.7847 - angle_coeff @angle:c-ce-cg harmonic 64.57 118.32 # SOURCE4 15 1.0595 - angle_coeff @angle:cc-ce-h4 harmonic 47.52 115.40 # SOURCE4 29 0.8744 - angle_coeff @angle:cc-ce-ha harmonic 47.53 115.45 # CORR 113 - angle_coeff @angle:c-ce-cl harmonic 57.67 115.40 # SOURCE4 6 1.0958 - angle_coeff @angle:cc-ce-n2 harmonic 68.94 121.28 # CORR 69 - angle_coeff @angle:cc-ce-nh harmonic 67.31 119.17 # SOURCE4 8 2.1378 - angle_coeff @angle:c-ce-cy harmonic 72.72 88.22 # SOURCE4 19 0.3234 - angle_coeff @angle:cd-ce-ce harmonic 64.81 124.49 # CORR 12 - angle_coeff @angle:cd-ce-ha harmonic 49.97 115.48 # CORR 39 - angle_coeff @angle:ce-ce-ce harmonic 64.55 118.74 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ce-cf harmonic 65.46 124.19 # CORR 341 - angle_coeff @angle:ce-ce-cl harmonic 57.29 117.93 # SOURCE4 12 0.2639 - angle_coeff @angle:ce-ce-h4 harmonic 47.06 117.97 # CORR 19 - angle_coeff @angle:ce-ce-ha harmonic 47.50 115.90 # SOURCE3 12 0.4670 - angle_coeff @angle:ce-ce-n1 harmonic 66.79 127.15 # CORR 4 - angle_coeff @angle:ce-ce-n2 harmonic 69.57 119.33 # CORR 13 - angle_coeff @angle:ce-ce-oh harmonic 69.29 116.89 # SOURCE4 11 2.0380 - angle_coeff @angle:cf-ce-cg harmonic 66.10 123.79 # CORR 41 - angle_coeff @angle:cf-ce-cy harmonic 60.53 137.74 # SOURCE4 13 0.3952 - angle_coeff @angle:cf-ce-h4 harmonic 49.02 123.76 # SOURCE4 5 1.0909 - angle_coeff @angle:cf-ce-ha harmonic 50.21 118.12 # CORR 655 - angle_coeff @angle:cf-ce-n1 harmonic 72.03 120.03 # SOURCE4 6 1.9451 - angle_coeff @angle:cf-ce-n harmonic 72.60 108.25 # CORR 64 - angle_coeff @angle:cf-ce-nh harmonic 69.48 121.52 # SOURCE4 12 2.0106 - angle_coeff @angle:cf-ce-oh harmonic 70.92 121.78 # CORR 24 - angle_coeff @angle:cg-ce-cg harmonic 65.58 118.26 # CORR 7 - angle_coeff @angle:cg-ce-ha harmonic 47.93 116.54 # CORR 18 - angle_coeff @angle:cg-ce-n1 harmonic 69.49 119.50 # CORR 2 - angle_coeff @angle:cg-ce-n2 harmonic 69.59 121.43 # SOURCE4 6 0.8382 - angle_coeff @angle:c-ce-ha harmonic 46.59 117.26 # SOURCE3 11 2.7158 - angle_coeff @angle:c-ce-n harmonic 66.20 118.62 # CORR 137 - angle_coeff @angle:c-ce-nh harmonic 67.79 115.62 # CORR 19 - angle_coeff @angle:c-ce-oh harmonic 68.34 117.92 # SOURCE4 5 1.4580 - angle_coeff @angle:c-ce-os harmonic 69.09 113.78 # SOURCE4 21 1.8258 - angle_coeff @angle:h4-ce-n1 harmonic 52.58 116.36 # SOURCE4 7 0.2182 - angle_coeff @angle:h4-ce-n2 harmonic 52.36 121.58 # CORR 116 - angle_coeff @angle:h4-ce-ne harmonic 49.72 115.81 # SOURCE4 7 1.9836 - angle_coeff @angle:ha-ce-n1 harmonic 52.70 115.96 # CORR 4 - angle_coeff @angle:ha-ce-n2 harmonic 52.85 119.51 # SOURCE3 2 0.4623 - angle_coeff @angle:ha-ce-ne harmonic 49.16 118.59 # SOURCE3 5 1.1113 - angle_coeff @angle:ha-ce-nh harmonic 50.62 114.99 # CORR 2 - angle_coeff @angle:ha-ce-p2 harmonic 51.40 120.11 # SOURCE3 1 - angle_coeff @angle:ha-ce-pe harmonic 51.44 119.33 # SOURCE3 6 0.8966 - angle_coeff @angle:ha-ce-px harmonic 51.66 117.90 # SOURCE3 6 0.1809 - angle_coeff @angle:ha-ce-py harmonic 52.32 118.72 # SOURCE3 3 0.3064 - angle_coeff @angle:ha-ce-sx harmonic 41.85 115.45 # SOURCE3 3 0.6640 - angle_coeff @angle:ha-ce-sy harmonic 42.34 114.86 # SOURCE3 3 0.4717 - angle_coeff @angle:n2-ce-nh harmonic 71.56 124.96 # CORR 92 - angle_coeff @angle:n2-ce-os harmonic 74.58 118.13 # SOURCE4 6 0.1367 - angle_coeff @angle:n2-ce-ss harmonic 64.40 117.23 # SOURCE4 6 2.0518 - angle_coeff @angle:ne-ce-ne harmonic 68.07 123.87 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-ce-nh harmonic 71.89 112.91 # SOURCE4 12 1.1263 - angle_coeff @angle:nf-ce-nh harmonic 73.31 118.13 # SOURCE4 6 0.5842 - angle_coeff @angle:pe-ce-pe harmonic 92.40 129.79 # SOURCE3 1 0.0000 - angle_coeff @angle:py-ce-py harmonic 102.62 108.06 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-ce-sx harmonic 60.61 120.32 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-ce-sy harmonic 61.21 119.97 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cf-c3 harmonic 64.30 122.89 # SOURCE3 7 same_as_c2-ce-c3 - angle_coeff @angle:c2-cf-ca harmonic 65.16 123.08 # SOURCE3 6 same_as_c2-ce-ca - angle_coeff @angle:c2-cf-cd harmonic 65.62 123.27 # CORR 72 - angle_coeff @angle:c2-cf-cf harmonic 65.73 123.08 # SOURCE3 12 same_as_c2-ce-ce - angle_coeff @angle:c2-cf-ch harmonic 66.66 121.67 # CORR 21 - angle_coeff @angle:c2-cf-ha harmonic 49.56 121.10 # SOURCE3 46 same_as_c2-ce-ha - angle_coeff @angle:c2-cf-n2 harmonic 70.34 128.70 # SOURCE3 1 same_as_c2-ce-n2 - angle_coeff @angle:c2-cf-nf harmonic 69.73 118.32 # SOURCE3 7 same_as_c2-ce-ne - angle_coeff @angle:c2-cf-p2 harmonic 77.91 118.24 # SOURCE3 1 same_as_c2-ce-p2 - angle_coeff @angle:c2-cf-pf harmonic 77.59 118.76 # SOURCE3 8 same_as_c2-ce-pe - angle_coeff @angle:c2-cf-px harmonic 77.17 119.72 # SOURCE3 6 same_as_c2-ce-px - angle_coeff @angle:c2-cf-py harmonic 77.39 122.13 # SOURCE3 5 same_as_c2-ce-py - angle_coeff @angle:c2-cf-sx harmonic 61.64 119.87 # SOURCE3 5 same_as_c2-ce-sx - angle_coeff @angle:c2-cf-sy harmonic 61.96 120.35 # SOURCE3 5 same_as_c2-ce-sy - angle_coeff @angle:c3-cf-ca harmonic 62.76 119.28 # CORR 178 - angle_coeff @angle:c3-cf-cd harmonic 63.42 118.22 # CORR 39 - angle_coeff @angle:c3-cf-ce harmonic 64.52 122.11 # CORR 221 - angle_coeff @angle:c3-cf-cf harmonic 63.80 116.99 # CORR 244 - angle_coeff @angle:c3-cf-n2 harmonic 66.92 122.70 # CORR 81 - angle_coeff @angle:ca-cf-ca harmonic 63.94 117.58 # CORR 112 - angle_coeff @angle:ca-cf-cc harmonic 62.70 130.80 # SOURCE4 12 1.2696 - angle_coeff @angle:ca-cf-cd harmonic 64.21 118.06 # CORR 17 - angle_coeff @angle:ca-cf-ce harmonic 64.07 127.39 # CORR 318 - angle_coeff @angle:ca-cf-ha harmonic 47.07 115.16 # CORR 345 - angle_coeff @angle:ca-cf-n2 harmonic 68.51 120.72 # SOURCE3 1 same_as_ca-ce-n2 - angle_coeff @angle:ca-cf-ne harmonic 67.74 122.66 # CORR 22 - angle_coeff @angle:ca-cf-oh harmonic 68.85 116.37 # CORR 11 - angle_coeff @angle:c-cf-c2 harmonic 65.82 120.42 # SOURCE3 13 same_as_c-ce-c2 - angle_coeff @angle:c-cf-c3 harmonic 63.35 116.92 # CORR 188 - angle_coeff @angle:c-cf-c harmonic 62.59 122.38 # CORR 23 - angle_coeff @angle:c-cf-cc harmonic 63.81 126.07 # CORR 2 - angle_coeff @angle:cc-cf-cf harmonic 64.81 124.49 # CORR 12 - angle_coeff @angle:c-cf-cd harmonic 64.25 117.76 # SOURCE4 10 1.2451 - angle_coeff @angle:c-cf-ce harmonic 64.26 126.41 # SOURCE3 2 same_as_c-ce-cf - angle_coeff @angle:cc-cf-ha harmonic 49.97 115.48 # CORR 39 - angle_coeff @angle:cd-cf-ce harmonic 64.87 126.20 # CORR 88 - angle_coeff @angle:cd-cf-ha harmonic 47.53 115.45 # CORR 113 - angle_coeff @angle:cd-cf-n2 harmonic 68.94 121.28 # CORR 69 - angle_coeff @angle:ce-cf-cf harmonic 65.46 124.19 # CORR 341 - angle_coeff @angle:ce-cf-ch harmonic 66.10 123.79 # CORR 41 - angle_coeff @angle:ce-cf-ha harmonic 50.21 118.12 # CORR 655 - angle_coeff @angle:ce-cf-n harmonic 72.60 108.25 # CORR 64 - angle_coeff @angle:ce-cf-oh harmonic 70.92 121.78 # CORR 24 - angle_coeff @angle:cf-cf-cf harmonic 64.55 118.74 # SOURCE3 1 same_as_ce-ce-ce - angle_coeff @angle:cf-cf-h4 harmonic 47.06 117.97 # CORR 19 - angle_coeff @angle:cf-cf-ha harmonic 47.50 115.90 # SOURCE3 12 0.4670 - angle_coeff @angle:cf-cf-n1 harmonic 66.79 127.15 # CORR 4 - angle_coeff @angle:cf-cf-n2 harmonic 69.57 119.33 # CORR 13 - angle_coeff @angle:c-cf-ha harmonic 46.59 117.26 # SOURCE3 11 2.7158 - angle_coeff @angle:ch-cf-ch harmonic 65.58 118.26 # CORR 7 - angle_coeff @angle:ch-cf-ha harmonic 47.93 116.54 # CORR 18 - angle_coeff @angle:ch-cf-n1 harmonic 69.49 119.50 # CORR 2 - angle_coeff @angle:c-cf-n2 harmonic 70.16 114.88 # SOURCE4 5 1.3647 - angle_coeff @angle:c-cf-n harmonic 66.20 118.62 # CORR 137 - angle_coeff @angle:c-cf-nh harmonic 67.79 115.62 # CORR 19 - angle_coeff @angle:f-c-f harmonic 72.22 107.35 # SOURCE2 2 0.2500 - angle_coeff @angle:h4-cf-n2 harmonic 52.36 121.58 # CORR 116 - angle_coeff @angle:h4-cf-ne harmonic 52.29 120.21 # SOURCE4 6 0.8104 - angle_coeff @angle:ha-cf-n1 harmonic 52.70 115.96 # CORR 4 - angle_coeff @angle:ha-cf-n2 harmonic 52.85 119.51 # SOURCE3 2 same_as_ha-ce-n2 - angle_coeff @angle:ha-cf-nf harmonic 49.16 118.59 # SOURCE3 5 same_as_ha-ce-ne - angle_coeff @angle:ha-cf-nh harmonic 50.62 114.99 # CORR 2 - angle_coeff @angle:ha-cf-p2 harmonic 51.40 120.11 # SOURCE3 1 same_as_ha-ce-p2 - angle_coeff @angle:ha-cf-pf harmonic 51.44 119.33 # SOURCE3 6 same_as_ha-ce-pe - angle_coeff @angle:ha-cf-px harmonic 51.66 117.90 # SOURCE3 6 same_as_ha-ce-px - angle_coeff @angle:ha-cf-py harmonic 52.32 118.72 # SOURCE3 3 same_as_ha-ce-py - angle_coeff @angle:ha-cf-sx harmonic 41.85 115.45 # SOURCE3 3 same_as_ha-ce-sx - angle_coeff @angle:ha-cf-sy harmonic 42.34 114.86 # SOURCE3 3 same_as_ha-ce-sy - angle_coeff @angle:n2-cf-nh harmonic 71.56 124.96 # CORR 92 - angle_coeff @angle:nf-cf-nf harmonic 68.07 123.87 # SOURCE3 1 same_as_ne-ce-ne - angle_coeff @angle:f-c-o harmonic 73.21 123.44 # SOURCE3 1 - angle_coeff @angle:pf-cf-pf harmonic 92.40 129.79 # SOURCE3 1 same_as_pe-ce-pe - angle_coeff @angle:py-cf-py harmonic 102.62 108.06 # SOURCE3 1 same_as_py-ce-py - angle_coeff @angle:f-c-s harmonic 63.41 124.00 # SOURCE2 1 0.0000 - angle_coeff @angle:sx-cf-sx harmonic 60.61 120.32 # SOURCE3 1 same_as_sx-ce-sx - angle_coeff @angle:sy-cf-sy harmonic 61.21 119.97 # SOURCE3 1 same_as_sy-ce-sy - angle_coeff @angle:c1-cg-ca harmonic 56.52 179.52 # CORR 19 - angle_coeff @angle:c1-cg-cc harmonic 56.97 178.60 # SOURCE4 6 0.3822 - angle_coeff @angle:c1-cg-ce harmonic 56.95 178.05 # CORR 7 - angle_coeff @angle:c1-cg-cg harmonic 58.17 179.70 # CORR 18 - angle_coeff @angle:c1-cg-ne harmonic 62.73 170.02 # SOURCE3 4 1.1724 - angle_coeff @angle:c1-cg-pe harmonic 71.80 173.29 # SOURCE3 11 4.9305 - angle_coeff @angle:ca-cg-ch harmonic 56.91 179.64 # CORR 13 - angle_coeff @angle:ca-cg-n1 harmonic 58.93 179.43 # CORR 103 - angle_coeff @angle:c-cg-c1 harmonic 56.19 179.14 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-cg-n1 harmonic 59.43 178.54 # CORR 50 - angle_coeff @angle:ce-cg-ch harmonic 57.39 177.94 # CORR 17 - angle_coeff @angle:ce-cg-n1 harmonic 59.39 177.97 # CORR 67 - angle_coeff @angle:n1-cg-ne harmonic 64.98 174.44 # CORR 17 - angle_coeff @angle:h4-c-o harmonic 54.28 120.93 # SOURCE4 129 0.5769 - angle_coeff @angle:h5-c-n harmonic 52.39 112.19 # SOURCE4 33 0.4220 - angle_coeff @angle:h5-c-o harmonic 53.89 123.26 # SOURCE4 38 0.4806 - angle_coeff @angle:ha-c-ha harmonic 37.86 115.61 # SOURCE3 4 0.0458 - angle_coeff @angle:ha-c-i harmonic 36.71 110.58 # SOURCE3 1 0.0000 - angle_coeff @angle:ha-c-n harmonic 52.40 112.37 # SOURCE3 4 0.6424 - angle_coeff @angle:ha-c-o harmonic 54.27 121.94 # SOURCE3 51 2.3235 - angle_coeff @angle:ha-c-oh harmonic 53.97 111.82 # SOURCE3 4 1.9375 - angle_coeff @angle:ha-c-os harmonic 53.24 110.34 # SOURCE3 8 1.9344 - angle_coeff @angle:ha-c-s harmonic 44.27 119.56 # SOURCE3 3 0.7586 - angle_coeff @angle:c1-ch-ca harmonic 56.52 179.52 # CORR 19 - angle_coeff @angle:c1-ch-cf harmonic 56.95 178.05 # CORR 7 - angle_coeff @angle:c1-ch-ch harmonic 58.17 179.70 # CORR 18 - angle_coeff @angle:c1-ch-nf harmonic 62.73 170.02 # SOURCE3 4 same_as_c1-cg-ne - angle_coeff @angle:c1-ch-pf harmonic 71.80 173.29 # SOURCE3 11 same_as_c1-cg-pe - angle_coeff @angle:ca-ch-cg harmonic 56.91 179.64 # CORR 13 - angle_coeff @angle:ca-ch-n1 harmonic 58.93 179.43 # CORR 103 - angle_coeff @angle:c-ch-c1 harmonic 56.19 179.14 # SOURCE3 2 same_as_c-cg-c1 - angle_coeff @angle:cd-ch-n1 harmonic 59.43 178.54 # CORR 50 - angle_coeff @angle:cf-ch-cg harmonic 57.39 177.94 # CORR 17 - angle_coeff @angle:cf-ch-n1 harmonic 59.39 177.97 # CORR 67 - angle_coeff @angle:cg-ch-ch harmonic 58.68 179.67 # SOURCE4 7 0.1439 - angle_coeff @angle:n1-ch-nf harmonic 64.98 174.44 # CORR 17 - angle_coeff @angle:i-c-i harmonic 59.79 116.45 # SOURCE3 1 0.0000 - angle_coeff @angle:i-c-o harmonic 55.51 122.02 # SOURCE3 4 1.2961 - angle_coeff @angle:f-cl-f harmonic 0.00 87.50 # SOURCE2 1 estimated_force_constant - angle_coeff @angle:n2-c-n2 harmonic 71.83 110.31 # SOURCE3 1 - angle_coeff @angle:n2-c-o harmonic 73.02 122.50 # SOURCE3 1 - angle_coeff @angle:n4-c-n4 harmonic 64.71 114.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-c-o harmonic 69.58 118.83 # SOURCE3 4 3.8516 - angle_coeff @angle:nc-c-o harmonic 73.92 122.97 # CORR 121 - angle_coeff @angle:nd-c-o harmonic 73.92 122.97 # CORR 121 - angle_coeff @angle:ne-c-ne harmonic 73.21 110.31 # CORR 2 - angle_coeff @angle:ne-c-o harmonic 72.96 125.91 # CORR 42 - angle_coeff @angle:nf-c-nf harmonic 73.21 110.31 # CORR 2 - angle_coeff @angle:nf-c-o harmonic 72.96 125.91 # CORR 42 - angle_coeff @angle:n-c-n harmonic 74.80 113.38 # SOURCE4 635 1.4358 - angle_coeff @angle:n-c-nc harmonic 72.35 117.05 # CORR 77 - angle_coeff @angle:n-c-nd harmonic 72.35 117.05 # CORR 77 - angle_coeff @angle:n-c-ne harmonic 74.43 110.37 # SOURCE4 10 1.7492 - angle_coeff @angle:n-c-o harmonic 75.83 122.03 # SOURCE3 221 2.3565 - angle_coeff @angle:n-c-oh harmonic 76.22 113.63 # SOURCE4 5 1.1209 - angle_coeff @angle:no-c-no harmonic 66.54 109.28 # SOURCE3 1 - angle_coeff @angle:no-c-o harmonic 67.95 125.36 # SOURCE3 1 - angle_coeff @angle:n-c-os harmonic 76.68 109.28 # SOURCE4 318 0.8749 - angle_coeff @angle:n-c-s harmonic 65.73 123.88 # SOURCE3 5 1.2935 - angle_coeff @angle:n-c-sh harmonic 65.61 112.61 # SOURCE4 8 1.2601 - angle_coeff @angle:n-c-ss harmonic 66.85 110.42 # SOURCE4 59 1.5507 - angle_coeff @angle:oh-c-oh harmonic 78.91 110.56 # SOURCE3 2 0.5498 - angle_coeff @angle:oh-c-s harmonic 66.64 123.44 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c-o harmonic 78.17 130.38 # SOURCE4 429 1.0315 - angle_coeff @angle:o-c-oh harmonic 77.38 122.88 # SOURCE3 33 2.1896 - angle_coeff @angle:o-c-os harmonic 75.93 123.33 # SOURCE4 1708 1.0632 - angle_coeff @angle:o-c-p2 harmonic 75.65 123.10 # SOURCE3 1 - angle_coeff @angle:o-c-p3 harmonic 77.08 120.79 # SOURCE3 1 - angle_coeff @angle:o-c-p5 harmonic 77.01 121.20 # SOURCE4 8 1.2117 - angle_coeff @angle:o-c-pe harmonic 75.23 123.02 # SOURCE3 3 0.1404 - angle_coeff @angle:o-c-pf harmonic 75.23 123.02 # SOURCE3 3 same_as_o-c-pe - angle_coeff @angle:o-c-px harmonic 76.75 119.10 # SOURCE3 1 0.0000 - angle_coeff @angle:o-c-py harmonic 77.45 121.71 # SOURCE4 5 0.3133 - angle_coeff @angle:o-c-s4 harmonic 61.24 121.15 # SOURCE3 1 - angle_coeff @angle:o-c-s6 harmonic 61.67 119.45 # SOURCE3 1 - angle_coeff @angle:o-c-s harmonic 68.21 120.44 # SOURCE3 2 0.0000 - angle_coeff @angle:o-c-sh harmonic 64.19 121.41 # SOURCE3 4 1.4052 - angle_coeff @angle:os-c-os harmonic 76.45 111.38 # SOURCE4 12 0.8309 - angle_coeff @angle:o-c-ss harmonic 64.62 122.29 # SOURCE3 7 1.9240 - angle_coeff @angle:os-c-s harmonic 65.82 125.03 # SOURCE4 18 0.9978 - angle_coeff @angle:os-c-ss harmonic 66.30 113.63 # SOURCE4 5 0.7367 - angle_coeff @angle:o-c-sx harmonic 60.75 121.15 # SOURCE3 5 3.6452 - angle_coeff @angle:o-c-sy harmonic 61.88 119.32 # SOURCE3 5 2.4495 - angle_coeff @angle:p2-c-p2 harmonic 94.44 113.75 # SOURCE3 1 - angle_coeff @angle:p3-c-p3 harmonic 93.55 118.04 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-c-py harmonic 107.54 90.08 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-c-p5 harmonic 91.43 123.76 # SOURCE3 1 - angle_coeff @angle:ca-cp-ca harmonic 67.11 118.33 # CORR 526 - angle_coeff @angle:ca-cp-cp harmonic 64.09 121.13 # CORR 991 - angle_coeff @angle:ca-cp-na harmonic 68.78 119.43 # SOURCE4 21 0.6591 - angle_coeff @angle:ca-cp-nb harmonic 69.19 121.65 # SOURCE4 63 0.6564 - angle_coeff @angle:cp-cp-cp harmonic 72.20 90.00 # SOURCE3 4 0.0000 - angle_coeff @angle:cp-cp-cq harmonic 62.64 124.47 # CORR 10 - angle_coeff @angle:cp-cp-nb harmonic 68.05 116.60 # SOURCE4 88 1.1887 - angle_coeff @angle:pe-c-pe harmonic 93.89 113.77 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-c-pf harmonic 93.89 113.77 # SOURCE3 1 same_as_pe-c-pe - angle_coeff @angle:nb-cp-nb harmonic 71.31 125.72 # SOURCE4 5 0.6674 - angle_coeff @angle:py-c-py harmonic 92.13 123.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-cq-ca harmonic 67.11 118.33 # CORR 526 - angle_coeff @angle:ca-cq-cq harmonic 64.09 121.13 # CORR 991 - angle_coeff @angle:ca-cq-nb harmonic 69.19 121.65 # SOURCE4 63 same as ca-cp-nb - angle_coeff @angle:cp-cq-cq harmonic 62.64 124.47 # CORR 10 - angle_coeff @angle:cq-cq-cq harmonic 72.20 90.00 # SOURCE3 4 0.0000 - angle_coeff @angle:cq-cq-nb harmonic 68.05 116.60 # SOURCE4 88 same as cp-cp-nb - angle_coeff @angle:s4-c-s4 harmonic 61.25 108.81 # SOURCE3 1 - angle_coeff @angle:s6-c-s6 harmonic 59.39 115.75 # SOURCE3 1 - angle_coeff @angle:sh-c-sh harmonic 62.47 115.33 # SOURCE3 1 0.0000 - angle_coeff @angle:s-c-s harmonic 65.01 120.40 # SOURCE3 2 1.2766 - angle_coeff @angle:s-c-sh harmonic 62.29 122.76 # SOURCE4 11 1.5734 - angle_coeff @angle:s-c-ss harmonic 61.88 125.90 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-c-ss harmonic 63.79 113.00 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-c-sx harmonic 60.77 108.80 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-c-sy harmonic 59.54 115.78 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-cu-cx harmonic 58.56 148.21 # SOURCE4 6 1.8305 - angle_coeff @angle:c-cu-cu harmonic 94.97 62.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cu-cx harmonic 100.97 50.80 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cu-ha harmonic 46.11 147.73 # SOURCE2 3 2.0950 - angle_coeff @angle:cv-cv-cy harmonic 73.28 94.17 # SOURCE3 2 0.0000 - angle_coeff @angle:cv-cv-ha harmonic 47.30 133.70 # SOURCE3 2 0.0000 - angle_coeff @angle:cx-cv-cx harmonic 84.66 63.90 # SOURCE2 1 0.0000 - angle_coeff @angle:cy-cv-ha harmonic 42.89 132.14 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-cx-cx harmonic 63.10 120.66 # SOURCE4 9 0.9067 - angle_coeff @angle:c2-cx-cx harmonic 62.33 120.54 # SOURCE4 51 2.2377 - angle_coeff @angle:c2-cx-h1 harmonic 46.63 115.78 # SOURCE4 8 0.2332 - angle_coeff @angle:c2-cx-hc harmonic 46.77 115.10 # SOURCE4 12 0.7463 - angle_coeff @angle:c2-cx-os harmonic 67.14 116.17 # SOURCE4 14 1.2782 - angle_coeff @angle:c3-cx-c3 harmonic 63.00 114.48 # SOURCE4 46 1.9627 - angle_coeff @angle:c3-cx-cx harmonic 61.82 120.06 # SOURCE4 448 2.1467 - angle_coeff @angle:c3-cx-h1 harmonic 45.87 115.42 # SOURCE4 89 1.1096 - angle_coeff @angle:c3-cx-hc harmonic 46.12 114.16 # SOURCE4 85 1.1118 - angle_coeff @angle:c3-cx-n3 harmonic 64.31 118.50 # SOURCE4 17 2.4897 - angle_coeff @angle:c3-cx-os harmonic 66.57 115.50 # SOURCE4 161 1.3016 - angle_coeff @angle:ca-cx-cx harmonic 61.86 122.18 # SOURCE4 65 1.6898 - angle_coeff @angle:ca-cx-h1 harmonic 46.81 114.57 # SOURCE4 7 0.6498 - angle_coeff @angle:ca-cx-hc harmonic 47.05 113.41 # SOURCE4 18 0.7843 - angle_coeff @angle:ca-cx-oh harmonic 69.25 112.93 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-cx-os harmonic 66.42 118.50 # SOURCE4 6 0.7514 - angle_coeff @angle:c-cx-c3 harmonic 62.91 116.93 # SOURCE4 18 1.8253 - angle_coeff @angle:cc-cx-cx harmonic 62.90 119.31 # CORR 39 - angle_coeff @angle:cc-cx-hc harmonic 47.37 113.84 # SOURCE4 15 0.6682 - angle_coeff @angle:c-cx-cx harmonic 62.96 117.96 # SOURCE4 147 1.8483 - angle_coeff @angle:cd-cx-cx harmonic 62.90 119.31 # CORR 39 - angle_coeff @angle:c-cx-h1 harmonic 46.27 117.25 # SOURCE4 24 0.7935 - angle_coeff @angle:c-cx-hc harmonic 46.42 116.53 # SOURCE4 36 1.2830 - angle_coeff @angle:cl-cx-cl harmonic 54.42 114.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-cx-cx harmonic 56.53 120.10 # SOURCE4 15 0.5917 - angle_coeff @angle:cl-cx-h1 harmonic 40.37 111.43 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-cx-hc harmonic 39.60 115.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c-cx-os harmonic 67.25 115.59 # SOURCE4 36 0.8227 - angle_coeff @angle:cu-cx-cu harmonic 91.53 54.60 # SOURCE2 1 0.0000 - angle_coeff @angle:cu-cx-cx harmonic 88.72 58.50 # SOURCE4 7 0.1333 - angle_coeff @angle:cu-cx-hc harmonic 45.49 118.09 # SOURCE4 7 1.0126 - angle_coeff @angle:cx-cx-cx harmonic 87.90 60.00 # SOURCE4 681 0.6259 - angle_coeff @angle:cx-cx-cy harmonic 67.54 100.53 # SOURCE3 4 0.0000 - angle_coeff @angle:cx-cx-f harmonic 64.53 117.93 # SOURCE4 7 1.1613 - angle_coeff @angle:cx-cx-h1 harmonic 45.45 119.66 # SOURCE3 12 0.4529 - angle_coeff @angle:cx-cx-hc harmonic 45.79 117.92 # SOURCE3 92 1.1927 - angle_coeff @angle:cx-cx-hx harmonic 45.47 119.62 # SOURCE4 9 0.1118 - angle_coeff @angle:cx-cx-n3 harmonic 91.17 59.59 # SOURCE4 154 0.3104 - angle_coeff @angle:cx-cx-na harmonic 62.94 125.85 # SOURCE4 16 2.0385 - angle_coeff @angle:cx-cx-nh harmonic 92.03 59.15 # SOURCE4 116 0.6758 - angle_coeff @angle:cx-cx-os harmonic 93.61 59.07 # SOURCE4 306 0.5253 - angle_coeff @angle:cy-cx-hc harmonic 43.98 125.43 # SOURCE3 2 0.0000 - angle_coeff @angle:f-cx-f harmonic 70.61 106.90 # SOURCE2 2 1.4000 - angle_coeff @angle:f-cx-h1 harmonic 50.35 111.68 # SOURCE3 1 0.0000 - angle_coeff @angle:f-cx-hc harmonic 50.22 112.30 # SOURCE2 1 0.0000 - angle_coeff @angle:h1-cx-h1 harmonic 38.38 115.45 # SOURCE4 230 0.3302 - angle_coeff @angle:h1-cx-n3 harmonic 47.97 116.43 # SOURCE4 173 1.4531 - angle_coeff @angle:h1-cx-n harmonic 49.06 115.42 # SOURCE4 12 1.0443 - angle_coeff @angle:h1-cx-na harmonic 49.96 108.67 # SOURCE4 8 1.6134 - angle_coeff @angle:h1-cx-nh harmonic 48.50 116.32 # SOURCE4 151 1.0310 - angle_coeff @angle:h1-cx-os harmonic 50.01 115.17 # SOURCE3 8 0.0226 - angle_coeff @angle:h2-cx-h2 harmonic 37.87 119.43 # SOURCE3 1 0.0000 - angle_coeff @angle:h2-cx-n2 harmonic 47.55 117.18 # SOURCE3 4 0.0000 - angle_coeff @angle:hc-cx-hc harmonic 38.58 114.47 # SOURCE3 19 0.3295 - angle_coeff @angle:hc-cx-os harmonic 50.25 114.10 # SOURCE2 1 0.0000 - angle_coeff @angle:hx-cx-n4 harmonic 49.89 114.47 # SOURCE4 8 0.1059 - angle_coeff @angle:n2-cx-n2 harmonic 102.06 50.16 # SOURCE3 1 0.0000 - angle_coeff @angle:n-cx-oh harmonic 70.16 119.75 # SOURCE3 2 0.0000 - angle_coeff @angle:n-cx-os harmonic 92.71 65.98 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-cx-oh harmonic 76.67 107.85 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-cx-os harmonic 71.64 118.12 # SOURCE3 4 1.3581 - angle_coeff @angle:os-cx-os harmonic 70.90 115.84 # SOURCE4 7 2.0760 - angle_coeff @angle:c2-cy-cy harmonic 66.57 100.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-cy-c3 harmonic 63.19 111.58 # SOURCE4 15 1.0060 - angle_coeff @angle:c3-cy-cy harmonic 60.76 118.70 # SOURCE4 293 1.8510 - angle_coeff @angle:c3-cy-h1 harmonic 46.16 111.77 # SOURCE4 119 0.4412 - angle_coeff @angle:c3-cy-hc harmonic 46.21 111.55 # SOURCE3 5 0.6276 - angle_coeff @angle:c3-cy-n3 harmonic 65.28 112.92 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-cy-n harmonic 68.32 104.05 # SOURCE4 122 0.5745 - angle_coeff @angle:c3-cy-os harmonic 66.99 111.96 # SOURCE4 11 1.0668 - angle_coeff @angle:c-cy-c3 harmonic 61.78 116.72 # SOURCE4 129 0.5236 - angle_coeff @angle:cc-cy-cy harmonic 60.58 121.17 # CORR 19 - angle_coeff @angle:c-cy-cy harmonic 71.81 84.99 # SOURCE4 263 0.6952 - angle_coeff @angle:cd-cy-cy harmonic 60.58 121.17 # CORR 19 - angle_coeff @angle:ce-cy-h2 harmonic 45.50 117.25 # SOURCE4 17 0.5351 - angle_coeff @angle:ce-cy-n harmonic 74.69 88.02 # SOURCE4 14 0.1416 - angle_coeff @angle:ce-cy-ss harmonic 58.47 121.33 # SOURCE4 13 0.1599 - angle_coeff @angle:c-cy-h1 harmonic 45.89 113.10 # SOURCE4 71 0.7655 - angle_coeff @angle:c-cy-hc harmonic 45.75 113.85 # SOURCE3 8 0.2067 - angle_coeff @angle:cl-cy-cy harmonic 57.58 112.00 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-cy-h1 harmonic 40.98 106.59 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-cy-hc harmonic 39.62 114.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c-cy-n harmonic 64.32 117.39 # SOURCE4 70 1.0742 - angle_coeff @angle:c-cy-os harmonic 66.27 114.42 # SOURCE4 6 1.2052 - angle_coeff @angle:cv-cy-cy harmonic 71.46 86.67 # SOURCE4 6 1.1600 - angle_coeff @angle:cv-cy-hc harmonic 46.06 114.47 # SOURCE4 7 0.4307 - angle_coeff @angle:cx-cy-cy harmonic 66.08 101.23 # SOURCE3 4 0.0000 - angle_coeff @angle:cx-cy-hc harmonic 45.25 118.30 # SOURCE2 3 5.7799 - angle_coeff @angle:cy-cy-cy harmonic 70.16 87.61 # SOURCE3 32 1.5407 - angle_coeff @angle:cy-cy-f harmonic 64.55 112.87 # SOURCE4 13 1.6772 - angle_coeff @angle:cy-cy-h1 harmonic 44.87 114.84 # SOURCE3 20 2.5651 - angle_coeff @angle:cy-cy-h2 harmonic 44.51 116.77 # SOURCE4 83 0.8683 - angle_coeff @angle:cy-cy-hc harmonic 44.82 115.14 # SOURCE3 114 0.8364 - angle_coeff @angle:cy-cy-n3 harmonic 73.47 87.58 # SOURCE3 4 0.6135 - angle_coeff @angle:cy-cy-n harmonic 65.22 112.13 # SOURCE3 31 2.0700 - angle_coeff @angle:cy-cy-na harmonic 63.12 119.70 # SOURCE4 9 0.3333 - angle_coeff @angle:cy-cy-oh harmonic 66.00 114.19 # SOURCE3 4 0.0000 - angle_coeff @angle:cy-cy-os harmonic 66.41 111.77 # SOURCE4 18 2.1334 - angle_coeff @angle:cy-cy-s6 harmonic 58.93 117.46 # SOURCE4 7 1.2423 - angle_coeff @angle:cy-cy-ss harmonic 58.83 118.18 # SOURCE4 55 0.9860 - angle_coeff @angle:h1-cy-h1 harmonic 39.01 109.72 # SOURCE3 6 0.8087 - angle_coeff @angle:h1-cy-n3 harmonic 48.21 113.36 # SOURCE3 6 1.4509 - angle_coeff @angle:h1-cy-n harmonic 49.10 111.18 # SOURCE4 141 0.5848 - angle_coeff @angle:h1-cy-oh harmonic 50.89 111.49 # SOURCE3 2 0.0000 - angle_coeff @angle:h1-cy-os harmonic 50.53 110.94 # SOURCE3 8 0.6522 - angle_coeff @angle:h1-cy-s6 harmonic 41.05 112.57 # SOURCE4 5 1.2943 - angle_coeff @angle:h2-cy-n harmonic 48.42 114.44 # SOURCE4 88 0.7114 - angle_coeff @angle:h2-cy-os harmonic 50.97 109.19 # SOURCE4 6 0.4162 - angle_coeff @angle:h2-cy-s6 harmonic 42.11 106.85 # SOURCE4 6 0.3975 - angle_coeff @angle:h2-cy-ss harmonic 41.64 109.73 # SOURCE4 92 0.7424 - angle_coeff @angle:hc-cy-hc harmonic 39.24 109.04 # SOURCE3 28 0.5962 - angle_coeff @angle:n-cy-os harmonic 71.62 107.50 # SOURCE4 9 2.3773 - angle_coeff @angle:n-cy-s6 harmonic 65.24 103.45 # SOURCE4 6 0.7197 - angle_coeff @angle:n-cy-ss harmonic 64.81 105.12 # SOURCE4 69 0.3987 - angle_coeff @angle:nh-cz-nh harmonic 72.97 120.17 # SOURCE4 26 0.3964 - angle_coeff @angle:br-n1-c1 harmonic 51.10 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c1 harmonic 64.91 179.92 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c2 harmonic 60.25 177.73 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-c3 harmonic 54.83 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ca harmonic 56.97 179.99 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-cl harmonic 50.10 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-f harmonic 55.86 179.96 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-hn harmonic 45.62 179.98 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-i harmonic 46.23 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n1 harmonic 66.89 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n2 harmonic 65.70 171.56 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n3 harmonic 60.69 175.59 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-n4 harmonic 59.68 179.69 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-na harmonic 59.95 180.00 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-nh harmonic 60.88 176.35 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-o harmonic 62.62 179.95 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-oh harmonic 62.88 174.31 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-os harmonic 62.15 176.61 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p2 harmonic 68.11 172.83 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p3 harmonic 68.68 173.51 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p4 harmonic 67.87 173.64 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-p5 harmonic 71.49 177.28 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s2 harmonic 60.33 178.11 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s4 harmonic 55.20 169.60 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s harmonic 53.31 179.99 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-s6 harmonic 61.81 175.92 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-sh harmonic 55.72 174.25 # HF/6-31G* 1 - angle_coeff @angle:c1-n1-ss harmonic 55.44 176.06 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-n1 harmonic 61.58 180.00 # HF/6-31G* 1 - angle_coeff @angle:c2-n1-o harmonic 73.09 116.94 # SOURCE3 2 0.0060 - angle_coeff @angle:c2-n1-s harmonic 64.71 118.00 # SOURCE3 2 0.0121 - angle_coeff @angle:c3-n1-n1 harmonic 56.30 180.00 # HF/6-31G* 1 - angle_coeff @angle:ca-n1-n1 harmonic 58.54 180.00 # HF/6-31G* 1 - angle_coeff @angle:ce-n1-o harmonic 71.28 122.40 # CORR 2 - angle_coeff @angle:ce-n1-s harmonic 64.84 117.34 # CORR 2 - angle_coeff @angle:cf-n1-o harmonic 71.28 122.40 # CORR 2 - angle_coeff @angle:cf-n1-s harmonic 64.84 117.34 # CORR 2 - angle_coeff @angle:cl-n1-n1 harmonic 51.37 179.94 # HF/6-31G* 1 - angle_coeff @angle:f-n1-n1 harmonic 57.39 179.93 # HF/6-31G* 1 - angle_coeff @angle:hn-n1-n1 harmonic 47.14 179.91 # HF/6-31G* 1 - angle_coeff @angle:i-n1-n1 harmonic 47.26 179.94 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n1 harmonic 68.97 179.97 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n2 harmonic 67.65 171.57 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n3 harmonic 62.49 175.09 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-n4 harmonic 61.31 179.91 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-na harmonic 61.63 179.97 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-nh harmonic 62.66 176.00 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-o harmonic 64.43 179.94 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-oh harmonic 64.78 173.77 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-os harmonic 64.01 176.12 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p2 harmonic 69.42 174.71 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-p3 harmonic 70.24 174.27 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-s harmonic 54.64 180.00 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n1-sh harmonic 57.01 175.07 # HF/6-31G* 1 - angle_coeff @angle:n1-n1-ss harmonic 56.92 175.61 # HF/6-31G* 1 - angle_coeff @angle:o-n1-p2 harmonic 84.67 116.05 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n1-s harmonic 80.34 119.93 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-br harmonic 63.89 106.60 # SOURCE3 1 - angle_coeff @angle:br-n2-c2 harmonic 59.13 112.40 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-n2 harmonic 61.08 110.42 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-o harmonic 60.10 114.47 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-p2 harmonic 80.05 111.03 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n2-s harmonic 62.40 115.78 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n2-c1 harmonic 74.41 121.10 # SOURCE3 1 - angle_coeff @angle:c1-n2-c3 harmonic 58.67 151.88 # SOURCE3 4 15.8282 - angle_coeff @angle:c1-n2-cl harmonic 55.36 118.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-n2-hn harmonic 51.47 126.50 # SOURCE2 3 7.6267 - angle_coeff @angle:c1-n2-n2 harmonic 76.75 113.40 # SOURCE3 1 - angle_coeff @angle:c1-n2-o harmonic 79.20 113.59 # SOURCE3 1 - angle_coeff @angle:c1-n2-p2 harmonic 84.76 119.57 # SOURCE3 1 - angle_coeff @angle:c1-n2-s harmonic 69.80 117.67 # SOURCE3 1 - angle_coeff @angle:c2-n2-c2 harmonic 70.76 118.18 # SOURCE3 1 - angle_coeff @angle:c2-n2-c3 harmonic 66.13 115.30 # SOURCE3 8 4.2940 - angle_coeff @angle:c2-n2-ca harmonic 69.83 119.94 # SOURCE3 1 - angle_coeff @angle:c2-n2-cl harmonic 56.69 112.64 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-f harmonic 68.30 108.14 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-hn harmonic 52.63 110.33 # SOURCE3 9 0.6498 - angle_coeff @angle:c2-n2-i harmonic 51.86 114.74 # SOURCE3 2 0.0139 - angle_coeff @angle:c2-n2-n1 harmonic 75.45 115.09 # HF/6-31G* 1 - angle_coeff @angle:c2-n2-n2 harmonic 77.94 103.59 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-n2-n3 harmonic 71.34 118.14 # SOURCE3 1 - angle_coeff @angle:c2-n2-n4 harmonic 62.39 112.22 # SOURCE3 3 0.0406 - angle_coeff @angle:c2-n2-n harmonic 70.16 117.98 # SOURCE4 11 0.9019 - angle_coeff @angle:c2-n2-na harmonic 70.35 117.58 # SOURCE3 8 1.6671 - angle_coeff @angle:c2-n2-nh harmonic 70.71 117.61 # SOURCE3 6 3.2642 - angle_coeff @angle:c2-n2-no harmonic 64.22 111.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-o harmonic 75.47 116.94 # SOURCE3 1 - angle_coeff @angle:c2-n2-oh harmonic 72.08 110.89 # SOURCE4 22 1.2709 - angle_coeff @angle:c2-n2-os harmonic 71.83 110.51 # SOURCE4 13 0.7888 - angle_coeff @angle:c2-n2-p2 harmonic 85.03 116.00 # SOURCE3 1 - angle_coeff @angle:c2-n2-p3 harmonic 77.54 119.30 # SOURCE3 3 2.8489 - angle_coeff @angle:c2-n2-p4 harmonic 79.28 118.77 # SOURCE3 1 - angle_coeff @angle:c2-n2-s4 harmonic 68.12 112.29 # SOURCE3 1 - angle_coeff @angle:c2-n2-s6 harmonic 68.85 116.24 # SOURCE3 1 - angle_coeff @angle:c2-n2-s harmonic 68.67 118.00 # SOURCE3 1 - angle_coeff @angle:c2-n2-sh harmonic 63.09 115.48 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n2-ss harmonic 64.97 118.04 # SOURCE3 4 2.2804 - angle_coeff @angle:c3-n2-c3 harmonic 63.76 110.70 # SOURCE3 1 - angle_coeff @angle:c3-n2-ca harmonic 65.97 114.95 # SOURCE4 5 0.9744 - angle_coeff @angle:c3-n2-ce harmonic 65.37 118.53 # CORR 123 - angle_coeff @angle:c3-n2-cf harmonic 65.37 118.53 # CORR 123 - angle_coeff @angle:c3-n2-hn harmonic 45.18 118.40 # SOURCE3 1 - angle_coeff @angle:c3-n2-n1 harmonic 68.64 116.20 # SOURCE4 12 0.5407 - angle_coeff @angle:c3-n2-n2 harmonic 69.29 111.18 # SOURCE3 7 0.4349 - angle_coeff @angle:c3-n2-nh harmonic 68.08 109.99 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n2-o harmonic 70.29 112.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-n2-p2 harmonic 82.11 114.21 # SOURCE3 2 2.2772 - angle_coeff @angle:c3-n2-s6 harmonic 66.28 113.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n2-s harmonic 65.70 116.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-n2-ca harmonic 71.79 112.20 # SOURCE3 1 - angle_coeff @angle:ca-n2-hn harmonic 50.01 120.00 # SOURCE3 1 - angle_coeff @angle:ca-n2-n2 harmonic 74.00 113.53 # SOURCE3 1 - angle_coeff @angle:ca-n2-o harmonic 75.26 116.00 # SOURCE2 1 0.0000 - angle_coeff @angle:ca-n2-p2 harmonic 84.03 118.11 # SOURCE3 1 - angle_coeff @angle:ca-n2-s harmonic 67.84 120.11 # SOURCE3 1 - angle_coeff @angle:c-n2-c2 harmonic 66.22 120.97 # SOURCE3 1 - angle_coeff @angle:c-n2-c harmonic 62.71 123.80 # SOURCE3 1 - angle_coeff @angle:c-n2-ca harmonic 66.05 120.50 # SOURCE3 1 - angle_coeff @angle:cc-n2-cl harmonic 55.90 115.79 # CORR 2 - angle_coeff @angle:cc-n2-hn harmonic 52.42 110.72 # CORR 20 - angle_coeff @angle:cc-n2-na harmonic 73.01 108.92 # SOURCE4 9 1.6245 - angle_coeff @angle:cc-n2-nh harmonic 70.37 118.47 # SOURCE4 6 1.7995 - angle_coeff @angle:cd-n2-cl harmonic 55.90 115.79 # CORR 2 - angle_coeff @angle:cd-n2-hn harmonic 52.42 110.72 # CORR 20 - angle_coeff @angle:ce-n2-hn harmonic 52.74 111.05 # CORR 69 - angle_coeff @angle:ce-n2-n harmonic 70.35 118.04 # CORR 101 - angle_coeff @angle:ce-n2-nh harmonic 70.64 118.57 # CORR 54 - angle_coeff @angle:ce-n2-o harmonic 77.37 112.16 # SOURCE3 1 - angle_coeff @angle:ce-n2-oh harmonic 71.48 113.38 # CORR 37 - angle_coeff @angle:ce-n2-os harmonic 71.23 112.97 # CORR 40 - angle_coeff @angle:ce-n2-s harmonic 69.30 116.28 # SOURCE3 1 - angle_coeff @angle:cf-n2-hn harmonic 52.74 111.05 # CORR 69 - angle_coeff @angle:cf-n2-n harmonic 70.35 118.04 # CORR 101 - angle_coeff @angle:cf-n2-nh harmonic 70.64 118.57 # CORR 54 - angle_coeff @angle:cf-n2-o harmonic 77.37 112.16 # SOURCE3 1 same_as_ce-n2-o - angle_coeff @angle:cf-n2-oh harmonic 71.48 113.38 # CORR 37 - angle_coeff @angle:cf-n2-os harmonic 71.23 112.97 # CORR 40 - angle_coeff @angle:cf-n2-s harmonic 69.30 116.28 # SOURCE3 1 same_as_ce-n2-s - angle_coeff @angle:cl-n2-n1 harmonic 59.29 108.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-n2-n2 harmonic 58.70 110.47 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n2-o harmonic 58.23 114.03 # SOURCE3 1 - angle_coeff @angle:cl-n2-p2 harmonic 73.98 112.98 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n2-s harmonic 58.50 115.77 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-n2-n2 harmonic 90.46 64.92 # SOURCE3 2 0.0000 - angle_coeff @angle:f-n2-n2 harmonic 68.29 114.60 # SOURCE2 1 0.0000 - angle_coeff @angle:f-n2-o harmonic 71.17 110.10 # SOURCE2 1 0.0000 - angle_coeff @angle:f-n2-p2 harmonic 84.30 107.10 # SOURCE3 1 0.0000 - angle_coeff @angle:f-n2-s harmonic 67.14 110.73 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-hn harmonic 38.61 120.00 # SOURCE3 1 - angle_coeff @angle:hn-n2-n1 harmonic 55.33 114.10 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n2-n2 harmonic 55.84 105.01 # SOURCE3 19 1.5183 - angle_coeff @angle:hn-n2-ne harmonic 54.69 108.56 # SOURCE3 29 5.5708 - angle_coeff @angle:hn-n2-nf harmonic 54.69 108.56 # SOURCE3 29 same_as_hn-n2-ne - angle_coeff @angle:hn-n2-o harmonic 57.61 107.37 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-p2 harmonic 58.61 112.09 # SOURCE3 18 4.0663 - angle_coeff @angle:hn-n2-p4 harmonic 54.50 111.33 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-p5 harmonic 56.32 122.34 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-pe harmonic 61.28 111.41 # SOURCE3 20 4.9895 - angle_coeff @angle:hn-n2-pf harmonic 61.28 111.41 # SOURCE3 20 same_as_hn-n2-pe - angle_coeff @angle:hn-n2-s2 harmonic 48.34 115.80 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n2-s4 harmonic 46.34 111.21 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-s harmonic 49.11 108.17 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n2-s6 harmonic 47.82 112.59 # SOURCE3 2 0.0000 - angle_coeff @angle:i-n2-n2 harmonic 53.71 111.79 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-o harmonic 52.33 116.82 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-p2 harmonic 72.31 113.26 # SOURCE3 1 0.0000 - angle_coeff @angle:i-n2-s harmonic 56.35 116.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n2-n1 harmonic 80.82 112.00 # HF/6-31G* 1 - angle_coeff @angle:n2-n2-n1 harmonic 62.28 180.00 # dac_for_azides 0 - angle_coeff @angle:n2-n2-n2 harmonic 78.20 109.49 # SOURCE3 2 0.0000 - angle_coeff @angle:n2-n2-n3 harmonic 76.59 108.88 # SOURCE3 1 - angle_coeff @angle:n2-n2-n4 harmonic 65.78 106.45 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-na harmonic 74.18 112.23 # SOURCE3 1 - angle_coeff @angle:n2-n2-nh harmonic 74.76 111.70 # SOURCE3 5 0.3475 - angle_coeff @angle:n2-n2-no harmonic 67.68 105.97 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-o harmonic 80.17 110.43 # SOURCE3 1 - angle_coeff @angle:n2-n2-oh harmonic 74.02 111.51 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-os harmonic 74.69 108.38 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-p2 harmonic 90.07 109.15 # SOURCE3 1 - angle_coeff @angle:n2-n2-p3 harmonic 81.73 113.05 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-p4 harmonic 81.37 118.77 # SOURCE3 1 - angle_coeff @angle:n2-n2-p5 harmonic 89.80 110.46 # SOURCE3 1 - angle_coeff @angle:n2-n2-s4 harmonic 71.60 107.30 # SOURCE3 1 - angle_coeff @angle:n2-n2-s6 harmonic 72.35 111.25 # SOURCE3 1 - angle_coeff @angle:n2-n2-s harmonic 71.24 115.91 # SOURCE3 1 - angle_coeff @angle:n2-n2-sh harmonic 66.00 111.10 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n2-ss harmonic 68.46 112.14 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n2-n3 harmonic 72.95 115.07 # SOURCE3 1 - angle_coeff @angle:n3-n2-o harmonic 76.86 114.00 # SOURCE2 1 0.0000 - angle_coeff @angle:n3-n2-p2 harmonic 86.69 115.34 # SOURCE3 1 - angle_coeff @angle:n3-n2-s harmonic 69.96 117.13 # SOURCE3 1 - angle_coeff @angle:n4-n2-n4 harmonic 59.97 106.70 # SOURCE3 1 - angle_coeff @angle:n4-n2-o harmonic 64.86 112.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n2-p2 harmonic 79.54 113.07 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n2-s harmonic 62.44 118.50 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-na harmonic 73.47 107.00 # SOURCE3 1 - angle_coeff @angle:na-n2-o harmonic 75.74 113.09 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-p2 harmonic 84.58 119.16 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n2-s harmonic 68.94 118.26 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-n2-nh harmonic 74.13 113.09 # CORR 12 - angle_coeff @angle:ne-n2-o harmonic 79.97 110.31 # SOURCE3 1 - angle_coeff @angle:ne-n2-s harmonic 71.04 116.22 # SOURCE3 1 - angle_coeff @angle:nf-n2-nh harmonic 74.13 113.09 # CORR 12 - angle_coeff @angle:nf-n2-o harmonic 79.97 110.31 # SOURCE3 1 same_as_ne-n2-o - angle_coeff @angle:nf-n2-s harmonic 71.04 116.22 # SOURCE3 1 same_as_ne-n2-s - angle_coeff @angle:nh-n2-nh harmonic 69.67 121.20 # SOURCE3 1 - angle_coeff @angle:nh-n2-o harmonic 76.02 113.60 # SOURCE4 13 1.0945 - angle_coeff @angle:nh-n2-p2 harmonic 84.93 118.83 # SOURCE3 2 0.1024 - angle_coeff @angle:nh-n2-s harmonic 69.56 116.90 # SOURCE3 2 0.2276 - angle_coeff @angle:n-n2-n2 harmonic 75.48 108.18 # SOURCE4 8 0.3496 - angle_coeff @angle:n-n2-o harmonic 74.99 115.10 # SOURCE4 31 0.2796 - angle_coeff @angle:no-n2-no harmonic 62.81 103.70 # SOURCE3 1 - angle_coeff @angle:no-n2-o harmonic 70.40 100.76 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n2-p2 harmonic 81.32 111.95 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n2-p2 harmonic 85.20 117.30 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n2-s harmonic 69.64 115.74 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n2-oh harmonic 74.84 101.70 # SOURCE3 1 - angle_coeff @angle:oh-n2-p2 harmonic 86.05 115.11 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n2-s harmonic 69.52 116.08 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-o harmonic 81.02 115.37 # SOURCE3 1 - angle_coeff @angle:o-n2-oh harmonic 75.56 112.15 # SOURCE2 2 1.4500 - angle_coeff @angle:o-n2-os harmonic 75.73 110.35 # SOURCE3 2 0.0042 - angle_coeff @angle:o-n2-p2 harmonic 88.65 116.08 # SOURCE3 1 - angle_coeff @angle:o-n2-p3 harmonic 82.37 113.43 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-p4 harmonic 85.23 110.61 # SOURCE3 1 - angle_coeff @angle:o-n2-p5 harmonic 91.73 109.11 # SOURCE3 1 - angle_coeff @angle:o-n2-pe harmonic 85.18 134.56 # SOURCE3 1 - angle_coeff @angle:o-n2-pf harmonic 85.18 134.56 # SOURCE3 1 same_as_o-n2-pe - angle_coeff @angle:o-n2-s4 harmonic 72.12 108.91 # SOURCE3 1 - angle_coeff @angle:o-n2-s6 harmonic 73.56 111.34 # SOURCE3 1 - angle_coeff @angle:o-n2-s harmonic 72.09 117.18 # SOURCE3 1 - angle_coeff @angle:o-n2-sh harmonic 65.55 114.98 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n2-os harmonic 71.25 110.29 # SOURCE3 1 - angle_coeff @angle:os-n2-p2 harmonic 87.70 110.20 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n2-ss harmonic 68.39 115.34 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n2-s harmonic 70.47 112.23 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-p2 harmonic 107.12 116.80 # SOURCE3 1 - angle_coeff @angle:p2-n2-p3 harmonic 98.43 124.48 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-p4 harmonic 98.27 128.37 # SOURCE3 1 - angle_coeff @angle:p2-n2-p5 harmonic 104.38 123.47 # SOURCE3 1 - angle_coeff @angle:p2-n2-s4 harmonic 86.26 112.10 # SOURCE3 1 - angle_coeff @angle:p2-n2-s6 harmonic 86.44 115.70 # SOURCE3 1 - angle_coeff @angle:p2-n2-s harmonic 85.91 117.84 # SOURCE3 1 - angle_coeff @angle:p2-n2-sh harmonic 80.45 118.45 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n2-ss harmonic 82.01 120.43 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-n2-p3 harmonic 96.00 120.40 # SOURCE3 1 - angle_coeff @angle:p3-n2-s harmonic 80.08 120.86 # SOURCE3 1 0.0000 - angle_coeff @angle:p4-n2-s harmonic 77.83 131.84 # SOURCE3 1 - angle_coeff @angle:p5-n2-p5 harmonic 105.81 120.60 # SOURCE3 1 - angle_coeff @angle:p5-n2-s harmonic 85.34 119.89 # SOURCE3 1 - angle_coeff @angle:pe-n2-s harmonic 88.59 115.73 # SOURCE3 1 - angle_coeff @angle:pf-n2-s harmonic 88.59 115.73 # SOURCE3 1 same_as_pe-n2-s - angle_coeff @angle:s4-n2-s4 harmonic 66.00 119.18 # SOURCE3 1 - angle_coeff @angle:s4-n2-s6 harmonic 67.18 119.18 # SOURCE3 1 - angle_coeff @angle:s6-n2-s6 harmonic 68.49 119.18 # SOURCE3 1 - angle_coeff @angle:sh-n2-sh harmonic 59.95 123.93 # SOURCE3 1 - angle_coeff @angle:sh-n2-ss harmonic 61.33 123.93 # SOURCE3 1 - angle_coeff @angle:s-n2-s harmonic 68.47 120.88 # SOURCE3 1 - angle_coeff @angle:s-n2-s4 harmonic 69.20 113.00 # SOURCE3 1 - angle_coeff @angle:s-n2-s6 harmonic 68.60 119.61 # SOURCE3 1 - angle_coeff @angle:s-n2-sh harmonic 63.58 122.05 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n2-ss harmonic 66.58 118.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n2-ss harmonic 62.92 123.93 # SOURCE3 1 - angle_coeff @angle:br-n3-br harmonic 66.54 107.15 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n3-c3 harmonic 62.70 106.93 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-n3-c1 harmonic 64.09 123.34 # SOURCE3 1 - angle_coeff @angle:c1-n3-f harmonic 68.22 104.70 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-n3-hn harmonic 47.74 118.31 # SOURCE3 1 - angle_coeff @angle:c1-n3-o harmonic 70.01 116.63 # SOURCE3 1 - angle_coeff @angle:c2-n3-c2 harmonic 66.22 124.68 # SOURCE3 1 - angle_coeff @angle:c2-n3-hn harmonic 49.11 119.38 # SOURCE3 1 - angle_coeff @angle:c3-n3-c3 harmonic 64.01 110.90 # SOURCE3 40 2.3048 - angle_coeff @angle:c3-n3-cl harmonic 57.82 107.23 # SOURCE3 3 0.3673 - angle_coeff @angle:c3-n3-cx harmonic 62.45 116.32 # SOURCE4 24 0.5119 - angle_coeff @angle:c3-n3-cy harmonic 61.69 118.26 # SOURCE4 14 0.8788 - angle_coeff @angle:c3-n3-f harmonic 66.81 103.13 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n3-hn harmonic 47.13 109.92 # SOURCE3 120 2.2590 - angle_coeff @angle:c3-n3-i harmonic 56.98 108.48 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n3-n2 harmonic 66.23 118.75 # SOURCE2 2 2.6500 - angle_coeff @angle:c3-n3-n3 harmonic 66.76 108.15 # SOURCE3 15 1.3999 - angle_coeff @angle:c3-n3-n4 harmonic 67.18 109.65 # SOURCE3 3 0.1146 - angle_coeff @angle:c3-n3-n harmonic 66.67 111.75 # SOURCE4 50 1.6777 - angle_coeff @angle:c3-n3-nh harmonic 66.37 111.89 # SOURCE4 21 1.3006 - angle_coeff @angle:c3-n3-no harmonic 66.02 111.27 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-o harmonic 68.68 113.31 # SOURCE3 5 8.9081 - angle_coeff @angle:c3-n3-oh harmonic 69.07 106.14 # SOURCE4 14 1.1040 - angle_coeff @angle:c3-n3-os harmonic 68.48 104.95 # SOURCE4 9 0.9687 - angle_coeff @angle:c3-n3-p3 harmonic 75.79 121.93 # SOURCE3 3 5.6009 - angle_coeff @angle:c3-n3-p5 harmonic 78.53 119.81 # SOURCE4 58 1.8367 - angle_coeff @angle:c3-n3-s4 harmonic 61.45 112.91 # SOURCE3 3 0.8983 - angle_coeff @angle:c3-n3-s6 harmonic 63.67 116.57 # SOURCE4 73 1.8772 - angle_coeff @angle:c3-n3-s harmonic 61.46 110.02 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-sh harmonic 62.06 112.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n3-ss harmonic 61.59 116.01 # SOURCE3 3 1.1944 - angle_coeff @angle:c3-n3-sy harmonic 62.43 115.27 # SOURCE4 108 1.7647 - angle_coeff @angle:cl-n3-cl harmonic 53.49 108.28 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n3-hn harmonic 39.61 104.39 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-n3-n3 harmonic 59.29 107.65 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-n3-cx harmonic 86.39 60.71 # SOURCE4 57 0.2359 - angle_coeff @angle:cx-n3-hn harmonic 47.15 109.57 # SOURCE4 26 0.7439 - angle_coeff @angle:cx-n3-p5 harmonic 78.66 119.32 # SOURCE4 71 1.1948 - angle_coeff @angle:cx-n3-py harmonic 76.73 121.75 # SOURCE4 10 1.0295 - angle_coeff @angle:cy-n3-cy harmonic 70.04 90.87 # SOURCE4 10 0.5777 - angle_coeff @angle:cy-n3-hn harmonic 46.25 112.12 # SOURCE4 9 1.9058 - angle_coeff @angle:f-n3-f harmonic 67.71 102.22 # SOURCE2 4 0.7562 - angle_coeff @angle:f-n3-hn harmonic 50.78 99.80 # SOURCE2 1 0.0000 - angle_coeff @angle:hn-n3-hn harmonic 41.30 107.13 # SOURCE3 44 1.9687 - angle_coeff @angle:hn-n3-i harmonic 35.43 109.98 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n3-n1 harmonic 52.05 110.17 # HF/6-31G* 1 - angle_coeff @angle:hn-n3-n2 harmonic 51.40 115.94 # SOURCE3 1 - angle_coeff @angle:hn-n3-n3 harmonic 50.16 103.98 # SOURCE3 18 1.8593 - angle_coeff @angle:hn-n3-n4 harmonic 50.87 106.40 # SOURCE3 5 0.5863 - angle_coeff @angle:hn-n3-n harmonic 51.02 106.57 # SOURCE3 6 1.0767 - angle_coeff @angle:hn-n3-na harmonic 50.32 107.89 # SOURCE3 1 - angle_coeff @angle:hn-n3-nh harmonic 50.44 107.39 # SOURCE3 11 1.6294 - angle_coeff @angle:hn-n3-no harmonic 50.25 104.78 # SOURCE3 3 1.1126 - angle_coeff @angle:hn-n3-o harmonic 53.14 113.32 # SOURCE3 3 4.3945 - angle_coeff @angle:hn-n3-oh harmonic 53.08 101.11 # SOURCE3 4 0.9921 - angle_coeff @angle:hn-n3-os harmonic 51.67 100.92 # SOURCE3 6 0.7295 - angle_coeff @angle:hn-n3-p2 harmonic 54.24 120.26 # SOURCE3 1 - angle_coeff @angle:hn-n3-p3 harmonic 52.93 116.89 # SOURCE3 9 3.8816 - angle_coeff @angle:hn-n3-p4 harmonic 54.97 113.05 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n3-p5 harmonic 56.04 113.68 # SOURCE3 6 2.1781 - angle_coeff @angle:hn-n3-s4 harmonic 42.47 108.93 # SOURCE3 7 1.7819 - angle_coeff @angle:hn-n3-s harmonic 41.53 109.47 # SOURCE3 1 - angle_coeff @angle:hn-n3-s6 harmonic 46.06 109.33 # SOURCE4 86 0.9610 - angle_coeff @angle:hn-n3-sh harmonic 43.12 108.67 # SOURCE3 3 2.5025 - angle_coeff @angle:hn-n3-ss harmonic 43.36 109.85 # SOURCE3 5 2.3215 - angle_coeff @angle:hn-n3-sy harmonic 44.15 109.49 # SOURCE4 278 0.7897 - angle_coeff @angle:i-n3-i harmonic 60.04 111.27 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n3-n1 harmonic 72.40 113.21 # HF/6-31G* 1 - angle_coeff @angle:n2-n3-n2 harmonic 71.82 118.73 # SOURCE3 1 - angle_coeff @angle:n2-n3-o harmonic 74.13 114.91 # SOURCE3 1 - angle_coeff @angle:n3-n3-n3 harmonic 69.57 105.71 # SOURCE3 3 0.3561 - angle_coeff @angle:n4-n3-n4 harmonic 69.04 113.48 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n3-nh harmonic 70.91 107.14 # SOURCE3 1 - angle_coeff @angle:na-n3-na harmonic 69.21 112.00 # SOURCE3 1 - angle_coeff @angle:nh-n3-nh harmonic 70.75 107.15 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n3-n harmonic 70.25 110.55 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n3-no harmonic 67.04 115.26 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n3-oh harmonic 72.79 107.18 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n3-o harmonic 71.89 126.14 # SOURCE3 1 - angle_coeff @angle:o-n3-p2 harmonic 84.34 117.02 # SOURCE3 1 - angle_coeff @angle:o-n3-p4 harmonic 83.38 116.65 # SOURCE3 1 - angle_coeff @angle:o-n3-s4 harmonic 64.56 114.09 # SOURCE3 1 - angle_coeff @angle:o-n3-s6 harmonic 68.82 113.80 # SOURCE3 1 - angle_coeff @angle:o-n3-s harmonic 62.04 119.81 # SOURCE3 1 - angle_coeff @angle:os-n3-os harmonic 70.79 106.52 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n3-p2 harmonic 97.53 130.13 # SOURCE3 1 - angle_coeff @angle:p3-n3-p3 harmonic 98.56 118.74 # SOURCE3 3 3.3755 - angle_coeff @angle:p4-n3-p4 harmonic 101.51 116.35 # SOURCE3 1 - angle_coeff @angle:p5-n3-p5 harmonic 102.24 119.42 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-n3-s4 harmonic 60.13 120.02 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-n3-s6 harmonic 61.99 120.95 # SOURCE3 1 - angle_coeff @angle:s6-n3-s6 harmonic 63.29 126.13 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n3-sh harmonic 61.24 118.63 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n3-ss harmonic 61.27 119.67 # SOURCE3 1 - angle_coeff @angle:s-n3-s harmonic 56.48 131.36 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n3-ss harmonic 61.60 119.57 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n4-br harmonic 65.14 114.82 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n4-hn harmonic 41.38 108.44 # SOURCE3 7 0.5630 - angle_coeff @angle:c1-n4-c1 harmonic 65.53 113.87 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n4-hn harmonic 48.62 110.19 # SOURCE3 7 1.0847 - angle_coeff @angle:c2-n4-c2 harmonic 63.01 112.58 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n4-c3 harmonic 63.10 110.96 # SOURCE4 13 2.4632 - angle_coeff @angle:c2-n4-hn harmonic 46.43 111.36 # SOURCE3 13 1.2672 - angle_coeff @angle:c3-n4-c3 harmonic 62.84 110.64 # SOURCE3 13 1.3060 - angle_coeff @angle:c3-n4-ca harmonic 63.61 110.40 # SOURCE4 46 1.4643 - angle_coeff @angle:c3-n4-cc harmonic 62.84 111.09 # SOURCE4 7 0.7065 - angle_coeff @angle:c3-n4-cl harmonic 57.92 108.04 # SOURCE3 3 0.0000 - angle_coeff @angle:c3-n4-hn harmonic 46.19 110.11 # SOURCE3 100 1.3136 - angle_coeff @angle:c3-n4-n3 harmonic 66.73 108.72 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-n4-n4 harmonic 63.72 114.07 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-n4-n harmonic 66.20 109.26 # SOURCE4 7 1.9859 - angle_coeff @angle:c3-n4-nh harmonic 64.76 111.73 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-no harmonic 65.25 109.08 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-o harmonic 67.25 111.66 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-oh harmonic 65.90 113.73 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-os harmonic 67.38 107.42 # SOURCE3 3 3.5920 - angle_coeff @angle:c3-n4-p2 harmonic 71.92 112.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-p3 harmonic 74.40 110.73 # SOURCE3 3 2.1084 - angle_coeff @angle:c3-n4-p5 harmonic 75.11 113.22 # SOURCE3 3 0.4021 - angle_coeff @angle:c3-n4-s4 harmonic 57.21 108.23 # SOURCE3 3 0.4195 - angle_coeff @angle:c3-n4-s6 harmonic 57.75 111.56 # SOURCE3 3 1.8851 - angle_coeff @angle:c3-n4-s harmonic 59.21 113.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-sh harmonic 59.13 115.81 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-n4-ss harmonic 59.66 113.68 # SOURCE3 3 1.1405 - angle_coeff @angle:ca-n4-ca harmonic 63.21 114.48 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-n4-hn harmonic 47.54 108.52 # SOURCE3 5 1.1693 - angle_coeff @angle:c-n4-c harmonic 61.50 108.61 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n4-hn harmonic 44.68 110.86 # SOURCE3 10 1.0073 - angle_coeff @angle:cl-n4-cl harmonic 52.73 114.91 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-n4-hn harmonic 39.53 108.87 # SOURCE3 7 0.7719 - angle_coeff @angle:f-n4-f harmonic 70.47 109.05 # SOURCE3 1 0.0000 - angle_coeff @angle:f-n4-hn harmonic 51.67 108.39 # SOURCE3 4 0.0000 - angle_coeff @angle:hn-n4-hn harmonic 40.52 108.11 # SOURCE3 208 1.4126 - angle_coeff @angle:hn-n4-i harmonic 36.44 108.72 # SOURCE3 7 1.2717 - angle_coeff @angle:hn-n4-n1 harmonic 51.79 109.39 # HF/6-31G* 1 - angle_coeff @angle:hn-n4-n2 harmonic 42.29 109.68 # SOURCE3 19 0.6266 - angle_coeff @angle:hn-n4-n3 harmonic 49.85 110.40 # SOURCE3 11 0.7307 - angle_coeff @angle:hn-n4-n4 harmonic 48.09 108.66 # SOURCE3 18 1.2967 - angle_coeff @angle:hn-n4-n harmonic 49.59 109.08 # SOURCE3 13 1.6047 - angle_coeff @angle:hn-n4-na harmonic 49.43 109.38 # SOURCE3 25 1.0758 - angle_coeff @angle:hn-n4-nh harmonic 48.36 109.92 # SOURCE3 12 0.7304 - angle_coeff @angle:hn-n4-no harmonic 49.19 104.38 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n4-o harmonic 52.09 109.26 # SOURCE3 6 2.1203 - angle_coeff @angle:hn-n4-oh harmonic 51.12 108.09 # SOURCE3 6 1.6728 - angle_coeff @angle:hn-n4-os harmonic 50.15 109.39 # SOURCE3 10 1.4403 - angle_coeff @angle:hn-n4-p2 harmonic 47.71 110.50 # SOURCE3 25 1.0664 - angle_coeff @angle:hn-n4-p3 harmonic 49.73 109.89 # SOURCE3 10 2.3870 - angle_coeff @angle:hn-n4-p4 harmonic 47.65 111.33 # SOURCE3 3 0.0000 - angle_coeff @angle:hn-n4-p5 harmonic 51.29 110.00 # SOURCE3 10 1.0282 - angle_coeff @angle:hn-n4-py harmonic 47.36 117.89 # SOURCE3 8 0.0000 - angle_coeff @angle:hn-n4-s4 harmonic 37.07 110.10 # SOURCE3 6 0.8471 - angle_coeff @angle:hn-n4-s harmonic 41.06 106.89 # SOURCE3 6 1.0775 - angle_coeff @angle:hn-n4-s6 harmonic 38.64 108.94 # SOURCE3 10 0.5715 - angle_coeff @angle:hn-n4-sh harmonic 41.29 108.56 # SOURCE3 6 0.8535 - angle_coeff @angle:hn-n4-ss harmonic 41.15 109.17 # SOURCE3 10 0.8455 - angle_coeff @angle:i-n4-i harmonic 58.99 118.49 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-n4-n1 harmonic 72.69 110.67 # HF/6-31G* 1 - angle_coeff @angle:n2-n4-n2 harmonic 59.43 108.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n4-n3 harmonic 69.79 111.07 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n4-n4 harmonic 65.21 115.49 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n4-na harmonic 66.27 119.60 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-n4-nh harmonic 67.83 109.38 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n4-n harmonic 66.68 118.62 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-n4-oh harmonic 72.25 108.19 # SOURCE3 1 0.0000 - angle_coeff @angle:o-n4-o harmonic 70.28 120.97 # SOURCE3 1 0.0000 - angle_coeff @angle:os-n4-os harmonic 72.46 104.40 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n4-p2 harmonic 89.65 113.91 # SOURCE3 2 0.0000 - angle_coeff @angle:p3-n4-p3 harmonic 89.71 121.38 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-n4-p5 harmonic 98.15 107.02 # SOURCE3 1 0.0000 - angle_coeff @angle:py-n4-py harmonic 116.94 69.79 # SOURCE3 2 0.0000 - angle_coeff @angle:s4-n4-s4 harmonic 54.75 115.43 # SOURCE3 1 - angle_coeff @angle:s6-n4-s6 harmonic 57.91 109.51 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n4-sh harmonic 60.37 112.59 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n4-s harmonic 56.74 124.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-n4-ss harmonic 61.26 109.20 # SOURCE3 1 0.0000 - angle_coeff @angle:br-na-br harmonic 60.55 123.00 # SOURCE3 1 - angle_coeff @angle:br-na-c2 harmonic 63.61 100.48 # SOURCE3 2 1.0536 - angle_coeff @angle:br-na-ca harmonic 57.15 124.81 # SOURCE3 1 - angle_coeff @angle:br-na-cc harmonic 57.16 124.62 # SOURCE3 3 0.5348 - angle_coeff @angle:br-na-cd harmonic 57.16 124.62 # SOURCE3 3 same_as_br-na-cc - angle_coeff @angle:br-na-nc harmonic 59.86 119.42 # SOURCE3 4 1.6703 - angle_coeff @angle:br-na-nd harmonic 59.86 119.42 # SOURCE3 4 same_as_br-na-nc - angle_coeff @angle:br-na-os harmonic 63.92 104.99 # SOURCE3 1 0.0000 - angle_coeff @angle:br-na-p2 harmonic 75.91 121.01 # SOURCE3 1 - angle_coeff @angle:br-na-pc harmonic 76.39 120.26 # SOURCE3 3 2.1456 - angle_coeff @angle:br-na-pd harmonic 76.39 120.26 # SOURCE3 3 same_as_br-na-pc - angle_coeff @angle:br-na-ss harmonic 62.46 112.28 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-na-c1 harmonic 67.20 117.20 # SOURCE3 1 - angle_coeff @angle:c1-na-c2 harmonic 64.32 125.20 # SOURCE3 1 - angle_coeff @angle:c1-na-ca harmonic 66.54 120.57 # SOURCE3 1 - angle_coeff @angle:c1-na-cc harmonic 65.82 121.35 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-cd harmonic 65.82 121.35 # SOURCE3 6 0.6517 - angle_coeff @angle:c1-na-nc harmonic 68.27 120.24 # SOURCE3 4 1.6849 - angle_coeff @angle:c1-na-nd harmonic 68.27 120.24 # SOURCE3 4 same_as_c1-na-nc - angle_coeff @angle:c1-na-os harmonic 70.24 106.96 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-na-p2 harmonic 76.49 122.25 # SOURCE3 1 - angle_coeff @angle:c1-na-pc harmonic 77.33 121.48 # SOURCE3 3 2.1681 - angle_coeff @angle:c1-na-pd harmonic 77.33 121.48 # SOURCE3 3 same_as_c1-na-pc - angle_coeff @angle:c1-na-ss harmonic 61.89 118.30 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-c2 harmonic 67.80 110.37 # SOURCE3 6 0.5121 - angle_coeff @angle:c2-na-c3 harmonic 64.23 117.20 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-na-ca harmonic 64.55 125.33 # SOURCE4 7 0.5648 - angle_coeff @angle:c2-na-cc harmonic 63.98 125.75 # SOURCE3 10 1.5856 - angle_coeff @angle:c2-na-cd harmonic 63.98 125.75 # SOURCE3 10 1.5856 - angle_coeff @angle:c2-na-cl harmonic 58.85 101.01 # SOURCE3 2 1.5799 - angle_coeff @angle:c2-na-f harmonic 68.64 103.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-hn harmonic 47.62 119.28 # SOURCE3 14 6.6027 - angle_coeff @angle:c2-na-i harmonic 58.98 106.74 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-na-n1 harmonic 66.27 124.81 # HF/6-31G* 1 - angle_coeff @angle:c2-na-n2 harmonic 65.80 125.00 # SOURCE3 1 - angle_coeff @angle:c2-na-n3 harmonic 64.64 124.80 # SOURCE3 1 - angle_coeff @angle:c2-na-n4 harmonic 65.19 121.32 # SOURCE3 1 - angle_coeff @angle:c2-na-n harmonic 65.63 124.70 # SOURCE3 1 - angle_coeff @angle:c2-na-na harmonic 65.14 124.60 # SOURCE3 1 - angle_coeff @angle:c2-na-nc harmonic 67.42 120.61 # CORR 9 - angle_coeff @angle:c2-na-nd harmonic 67.42 120.61 # CORR 9 - angle_coeff @angle:c2-na-nh harmonic 65.04 124.98 # SOURCE3 1 - angle_coeff @angle:c2-na-no harmonic 64.34 124.20 # SOURCE3 1 - angle_coeff @angle:c2-na-o harmonic 68.21 125.90 # SOURCE3 1 - angle_coeff @angle:c2-na-oh harmonic 65.80 123.90 # SOURCE3 1 - angle_coeff @angle:c2-na-os harmonic 68.53 110.33 # SOURCE3 4 3.2172 - angle_coeff @angle:c2-na-p2 harmonic 76.19 122.14 # SOURCE3 1 - angle_coeff @angle:c2-na-p3 harmonic 74.55 126.10 # SOURCE3 1 - angle_coeff @angle:c2-na-p4 harmonic 81.58 125.00 # SOURCE3 1 - angle_coeff @angle:c2-na-p5 harmonic 76.43 125.10 # SOURCE3 1 - angle_coeff @angle:c2-na-pc harmonic 76.96 121.56 # SOURCE3 3 1.6252 - angle_coeff @angle:c2-na-pd harmonic 76.96 121.56 # SOURCE3 3 same_as_c2-na-pc - angle_coeff @angle:c2-na-s4 harmonic 58.37 124.90 # SOURCE3 1 - angle_coeff @angle:c2-na-s6 harmonic 60.24 124.40 # SOURCE3 1 - angle_coeff @angle:c2-na-s harmonic 58.90 125.80 # SOURCE3 1 - angle_coeff @angle:c2-na-sh harmonic 60.23 125.10 # SOURCE3 1 - angle_coeff @angle:c2-na-ss harmonic 62.34 115.53 # SOURCE3 5 1.4036 - angle_coeff @angle:c3-na-c3 harmonic 60.72 125.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-na-ca harmonic 63.15 124.36 # SOURCE3 5 4.2557 - angle_coeff @angle:c3-na-cc harmonic 62.56 125.09 # SOURCE3 18 1.2138 - angle_coeff @angle:c3-na-cd harmonic 62.56 125.09 # SOURCE3 18 1.2138 - angle_coeff @angle:c3-na-cp harmonic 63.76 119.46 # SOURCE4 7 0.4108 - angle_coeff @angle:c3-na-n2 harmonic 65.48 120.05 # SOURCE4 5 0.8795 - angle_coeff @angle:c3-na-n harmonic 67.37 112.68 # SOURCE4 12 0.5122 - angle_coeff @angle:c3-na-nc harmonic 65.74 120.46 # SOURCE3 8 2.1625 - angle_coeff @angle:c3-na-nd harmonic 65.74 120.46 # SOURCE3 8 2.1625 - angle_coeff @angle:c3-na-os harmonic 68.91 104.39 # SOURCE3 3 1.2017 - angle_coeff @angle:c3-na-p2 harmonic 75.04 123.12 # SOURCE3 1 - angle_coeff @angle:c3-na-pc harmonic 75.89 122.11 # SOURCE3 3 2.8504 - angle_coeff @angle:c3-na-pd harmonic 75.89 122.11 # SOURCE3 3 same_as_c3-na-pc - angle_coeff @angle:c3-na-sh harmonic 63.38 110.28 # SOURCE3 1 - angle_coeff @angle:c3-na-ss harmonic 62.90 110.87 # SOURCE3 3 0.8260 - angle_coeff @angle:ca-na-ca harmonic 66.98 120.09 # SOURCE4 321 1.7366 - angle_coeff @angle:ca-na-cc harmonic 68.46 113.15 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cd harmonic 68.46 113.15 # SOURCE3 18 9.8644 - angle_coeff @angle:ca-na-cl harmonic 53.17 124.79 # SOURCE3 1 - angle_coeff @angle:ca-na-cp harmonic 65.88 120.96 # SOURCE4 20 1.2820 - angle_coeff @angle:ca-na-cx harmonic 63.07 124.09 # SOURCE4 12 1.8167 - angle_coeff @angle:ca-na-f harmonic 65.51 116.40 # SOURCE3 1 - angle_coeff @angle:ca-na-hn harmonic 47.63 125.59 # SOURCE4 437 1.1893 - angle_coeff @angle:ca-na-i harmonic 55.21 121.62 # SOURCE3 1 - angle_coeff @angle:ca-na-n2 harmonic 68.21 119.85 # SOURCE4 6 1.2043 - angle_coeff @angle:ca-na-n4 harmonic 66.37 120.19 # SOURCE3 1 - angle_coeff @angle:ca-na-n harmonic 67.34 122.00 # SOURCE3 1 - angle_coeff @angle:ca-na-na harmonic 66.29 123.76 # SOURCE3 1 - angle_coeff @angle:ca-na-nb harmonic 68.18 122.16 # SOURCE4 7 0.8543 - angle_coeff @angle:ca-na-nc harmonic 69.27 117.85 # SOURCE3 6 3.6536 - angle_coeff @angle:ca-na-nd harmonic 69.27 117.85 # SOURCE3 6 same_as_ca-na-nc - angle_coeff @angle:ca-na-nh harmonic 66.14 124.33 # SOURCE4 7 1.3855 - angle_coeff @angle:ca-na-o harmonic 71.14 119.99 # SOURCE4 51 1.2671 - angle_coeff @angle:ca-na-oh harmonic 66.69 124.08 # SOURCE3 1 - angle_coeff @angle:ca-na-os harmonic 69.70 109.46 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-na-p2 harmonic 75.51 125.85 # SOURCE3 1 - angle_coeff @angle:ca-na-p3 harmonic 75.50 124.38 # SOURCE3 1 - angle_coeff @angle:ca-na-p4 harmonic 82.41 124.97 # SOURCE3 1 - angle_coeff @angle:ca-na-p5 harmonic 77.51 123.30 # SOURCE3 1 - angle_coeff @angle:ca-na-pc harmonic 77.26 122.13 # SOURCE3 3 2.2393 - angle_coeff @angle:ca-na-pd harmonic 77.26 122.13 # SOURCE3 3 same_as_ca-na-pc - angle_coeff @angle:ca-na-py harmonic 72.61 140.88 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-na-s4 harmonic 60.55 117.23 # SOURCE3 1 - angle_coeff @angle:ca-na-s6 harmonic 61.55 120.69 # SOURCE3 1 - angle_coeff @angle:ca-na-s harmonic 59.27 125.64 # SOURCE3 1 - angle_coeff @angle:ca-na-sh harmonic 60.55 125.44 # SOURCE3 1 - angle_coeff @angle:ca-na-ss harmonic 59.16 129.91 # SOURCE4 8 0.1449 - angle_coeff @angle:cc-na-cc harmonic 68.94 109.90 # SOURCE3 109 1.5547 - angle_coeff @angle:cc-na-cd harmonic 63.88 128.01 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-na-ce harmonic 63.05 126.61 # SOURCE4 8 0.5158 - angle_coeff @angle:cc-na-cl harmonic 53.10 124.61 # SOURCE3 3 0.5208 - angle_coeff @angle:cc-na-f harmonic 64.60 118.03 # SOURCE3 4 0.3081 - angle_coeff @angle:cc-na-hn harmonic 47.02 125.50 # CORR 861 - angle_coeff @angle:cc-na-i harmonic 54.34 125.70 # SOURCE3 6 0.7821 - angle_coeff @angle:cc-na-n2 harmonic 66.83 122.96 # SOURCE3 15 0.9350 - angle_coeff @angle:cc-na-n4 harmonic 65.90 120.31 # SOURCE3 10 3.4394 - angle_coeff @angle:cc-na-n harmonic 66.52 123.19 # SOURCE3 13 0.3010 - angle_coeff @angle:cc-na-na harmonic 65.91 123.43 # SOURCE3 23 0.2088 - angle_coeff @angle:cc-na-nc harmonic 70.18 113.02 # SOURCE3 38 2.2867 - angle_coeff @angle:cc-na-nd harmonic 66.41 126.22 # CORR 124 - angle_coeff @angle:cc-na-nh harmonic 66.23 122.25 # SOURCE3 19 0.2010 - angle_coeff @angle:cc-na-no harmonic 65.40 121.78 # SOURCE3 9 0.3521 - angle_coeff @angle:cc-na-o harmonic 69.01 125.21 # SOURCE3 10 0.0124 - angle_coeff @angle:cc-na-oh harmonic 66.67 122.38 # SOURCE3 10 0.1570 - angle_coeff @angle:cc-na-os harmonic 67.01 116.86 # CORR 48 - angle_coeff @angle:cc-na-p2 harmonic 75.29 125.86 # SOURCE3 14 2.2993 - angle_coeff @angle:cc-na-p3 harmonic 75.02 125.25 # SOURCE3 8 0.1998 - angle_coeff @angle:cc-na-p4 harmonic 81.11 127.73 # SOURCE3 7 3.6077 - angle_coeff @angle:cc-na-p5 harmonic 76.81 124.70 # SOURCE3 13 1.4225 - angle_coeff @angle:cc-na-s4 harmonic 59.45 121.03 # SOURCE3 10 0.5589 - angle_coeff @angle:cc-na-s6 harmonic 60.98 122.19 # SOURCE3 10 0.9634 - angle_coeff @angle:cc-na-s harmonic 59.10 125.66 # SOURCE3 8 0.1880 - angle_coeff @angle:cc-na-sh harmonic 60.71 123.96 # SOURCE3 10 0.3424 - angle_coeff @angle:cc-na-ss harmonic 61.34 120.10 # CORR 44 - angle_coeff @angle:cd-na-cd harmonic 68.94 109.90 # SOURCE3 109 1.5547 - angle_coeff @angle:cd-na-cl harmonic 53.10 124.61 # SOURCE3 3 same_as_cc-na-cl - angle_coeff @angle:cd-na-f harmonic 64.60 118.03 # SOURCE3 4 0.3081 - angle_coeff @angle:cd-na-hn harmonic 47.02 125.50 # CORR 861 - angle_coeff @angle:cd-na-i harmonic 54.34 125.70 # SOURCE3 6 0.7821 - angle_coeff @angle:cd-na-n2 harmonic 66.83 122.96 # SOURCE3 15 0.9350 - angle_coeff @angle:cd-na-n4 harmonic 65.90 120.31 # SOURCE3 10 3.4394 - angle_coeff @angle:cd-na-n harmonic 66.52 123.19 # SOURCE3 13 0.3010 - angle_coeff @angle:cd-na-na harmonic 65.91 123.43 # SOURCE3 23 0.2088 - angle_coeff @angle:cd-na-nc harmonic 66.41 126.22 # CORR 124 - angle_coeff @angle:cd-na-nd harmonic 70.18 113.02 # SOURCE3 38 2.2867 - angle_coeff @angle:cd-na-nh harmonic 66.23 122.25 # SOURCE3 19 0.2010 - angle_coeff @angle:cd-na-no harmonic 65.40 121.78 # SOURCE3 9 0.3521 - angle_coeff @angle:cd-na-o harmonic 69.01 125.21 # SOURCE3 10 0.0124 - angle_coeff @angle:cd-na-oh harmonic 66.67 122.38 # SOURCE3 10 0.1570 - angle_coeff @angle:cd-na-os harmonic 67.01 116.86 # CORR 48 - angle_coeff @angle:cd-na-p2 harmonic 75.29 125.86 # SOURCE3 14 2.2993 - angle_coeff @angle:cd-na-p3 harmonic 75.02 125.25 # SOURCE3 8 0.1998 - angle_coeff @angle:cd-na-p4 harmonic 81.11 127.73 # SOURCE3 7 same_as_cc-na-p4 - angle_coeff @angle:cd-na-p5 harmonic 76.81 124.70 # SOURCE3 13 1.4225 - angle_coeff @angle:cd-na-s4 harmonic 59.45 121.03 # SOURCE3 10 0.5589 - angle_coeff @angle:cd-na-s6 harmonic 60.98 122.19 # SOURCE3 10 0.9634 - angle_coeff @angle:cd-na-s harmonic 59.10 125.66 # SOURCE3 8 0.1880 - angle_coeff @angle:cd-na-sh harmonic 60.71 123.96 # SOURCE3 10 0.3424 - angle_coeff @angle:cd-na-ss harmonic 61.34 120.10 # CORR 44 - angle_coeff @angle:cl-na-cl harmonic 48.73 122.80 # SOURCE3 1 - angle_coeff @angle:cl-na-nc harmonic 55.70 119.36 # SOURCE3 4 1.7128 - angle_coeff @angle:cl-na-nd harmonic 55.70 119.36 # SOURCE3 4 same_as_cl-na-nc - angle_coeff @angle:cl-na-os harmonic 58.63 106.58 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-na-p2 harmonic 68.67 121.29 # SOURCE3 1 - angle_coeff @angle:cl-na-pc harmonic 69.19 120.51 # SOURCE3 3 2.1985 - angle_coeff @angle:cl-na-pd harmonic 69.19 120.51 # SOURCE3 3 same_as_cl-na-pc - angle_coeff @angle:cl-na-ss harmonic 56.71 111.91 # SOURCE3 1 0.0000 - angle_coeff @angle:f-na-f harmonic 62.22 120.20 # SOURCE3 1 - angle_coeff @angle:f-na-nc harmonic 66.64 118.05 # SOURCE3 4 1.7931 - angle_coeff @angle:f-na-nd harmonic 66.64 118.05 # SOURCE3 4 same_as_f-na-nc - angle_coeff @angle:f-na-os harmonic 69.15 103.86 # SOURCE3 1 0.0000 - angle_coeff @angle:f-na-p2 harmonic 75.54 119.95 # SOURCE3 1 - angle_coeff @angle:f-na-pc harmonic 76.37 119.10 # SOURCE3 3 2.3967 - angle_coeff @angle:f-na-pd harmonic 76.37 119.10 # SOURCE3 3 same_as_f-na-pc - angle_coeff @angle:f-na-ss harmonic 63.34 108.01 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-na-hn harmonic 39.83 116.80 # SOURCE3 1 - angle_coeff @angle:hn-na-n harmonic 50.90 111.26 # SOURCE4 5 1.1280 - angle_coeff @angle:hn-na-nc harmonic 50.00 119.61 # SOURCE3 16 1.8079 - angle_coeff @angle:hn-na-nd harmonic 50.00 119.61 # SOURCE3 16 1.8079 - angle_coeff @angle:hn-na-os harmonic 51.44 101.41 # SOURCE3 7 3.0814 - angle_coeff @angle:hn-na-p2 harmonic 51.02 122.52 # SOURCE3 1 - angle_coeff @angle:hn-na-pc harmonic 51.81 121.48 # SOURCE3 3 2.9355 - angle_coeff @angle:hn-na-pd harmonic 51.81 121.48 # SOURCE3 3 same_as_hn-na-pc - angle_coeff @angle:hn-na-ss harmonic 42.24 113.95 # SOURCE3 1 0.0000 - angle_coeff @angle:i-na-i harmonic 58.32 124.20 # SOURCE3 1 - angle_coeff @angle:i-na-nc harmonic 56.94 120.03 # SOURCE3 4 2.0032 - angle_coeff @angle:i-na-nd harmonic 56.94 120.03 # SOURCE3 4 same_as_i-na-nc - angle_coeff @angle:i-na-os harmonic 59.85 109.91 # SOURCE3 1 0.0000 - angle_coeff @angle:i-na-p2 harmonic 73.36 122.28 # SOURCE3 1 - angle_coeff @angle:i-na-pc harmonic 73.81 121.40 # SOURCE3 3 2.4763 - angle_coeff @angle:i-na-pd harmonic 73.81 121.40 # SOURCE3 3 same_as_i-na-pc - angle_coeff @angle:i-na-ss harmonic 59.04 118.40 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-na-n2 harmonic 70.35 116.71 # SOURCE3 1 - angle_coeff @angle:n2-na-nc harmonic 69.85 119.96 # SOURCE3 4 4.5041 - angle_coeff @angle:n2-na-nd harmonic 69.85 119.96 # SOURCE3 4 same_as_n2-na-nc - angle_coeff @angle:n2-na-os harmonic 70.33 111.53 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-na-p2 harmonic 77.46 124.88 # SOURCE3 1 - angle_coeff @angle:n2-na-pc harmonic 78.60 123.18 # SOURCE3 3 4.7947 - angle_coeff @angle:n2-na-pd harmonic 78.60 123.18 # SOURCE3 3 same_as_n2-na-pc - angle_coeff @angle:n2-na-ss harmonic 61.71 124.64 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-na-n3 harmonic 65.77 124.00 # SOURCE3 1 - angle_coeff @angle:n4-na-n4 harmonic 68.57 111.70 # SOURCE3 1 - angle_coeff @angle:n4-na-nc harmonic 69.09 116.44 # SOURCE3 4 3.6604 - angle_coeff @angle:n4-na-nd harmonic 69.09 116.44 # SOURCE3 4 same_as_n4-na-nc - angle_coeff @angle:n4-na-os harmonic 71.61 102.97 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-na-p2 harmonic 77.04 123.56 # SOURCE3 1 - angle_coeff @angle:n4-na-pc harmonic 78.10 121.98 # SOURCE3 3 4.4884 - angle_coeff @angle:n4-na-pd harmonic 78.10 121.98 # SOURCE3 3 same_as_n4-na-pc - angle_coeff @angle:na-na-na harmonic 66.77 123.60 # SOURCE3 1 - angle_coeff @angle:na-na-nc harmonic 69.08 119.64 # SOURCE3 4 1.6920 - angle_coeff @angle:na-na-nd harmonic 69.08 119.64 # SOURCE3 4 same_as_na-na-nc - angle_coeff @angle:na-na-os harmonic 70.25 109.47 # SOURCE3 1 0.0000 - angle_coeff @angle:na-na-p2 harmonic 78.07 121.72 # SOURCE3 1 - angle_coeff @angle:na-na-pc harmonic 78.92 120.91 # SOURCE3 3 2.3033 - angle_coeff @angle:na-na-pd harmonic 78.92 120.91 # SOURCE3 3 same_as_na-na-pc - angle_coeff @angle:na-na-ss harmonic 63.50 116.50 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-na-nc harmonic 71.20 117.08 # SOURCE3 31 1.8121 - angle_coeff @angle:nc-na-nd harmonic 69.53 122.77 # SOURCE4 5 0.1352 - angle_coeff @angle:nc-na-nh harmonic 68.82 120.55 # SOURCE3 8 1.1436 - angle_coeff @angle:nc-na-no harmonic 68.19 119.15 # SOURCE3 4 1.6049 - angle_coeff @angle:nc-na-o harmonic 72.04 122.79 # SOURCE3 6 1.3154 - angle_coeff @angle:nc-na-oh harmonic 69.71 119.22 # SOURCE3 4 1.7201 - angle_coeff @angle:nc-na-os harmonic 68.30 119.65 # SOURCE3 4 1.5019 - angle_coeff @angle:nc-na-p2 harmonic 79.23 119.99 # SOURCE3 4 3.6009 - angle_coeff @angle:nc-na-p3 harmonic 78.72 120.07 # SOURCE3 4 3.7188 - angle_coeff @angle:nc-na-p4 harmonic 86.25 119.77 # SOURCE3 3 0.3747 - angle_coeff @angle:nc-na-p5 harmonic 80.84 118.95 # SOURCE3 4 3.1194 - angle_coeff @angle:nc-na-pc harmonic 80.31 118.66 # SOURCE3 27 1.5082 - angle_coeff @angle:nc-na-s4 harmonic 61.52 119.20 # SOURCE3 4 2.3841 - angle_coeff @angle:nc-na-s6 harmonic 63.45 119.24 # SOURCE3 4 2.2262 - angle_coeff @angle:nc-na-s harmonic 61.55 122.26 # SOURCE3 4 0.9173 - angle_coeff @angle:nc-na-sh harmonic 63.29 120.50 # SOURCE3 4 1.5016 - angle_coeff @angle:nc-na-ss harmonic 62.94 120.50 # SOURCE3 4 1.5615 - angle_coeff @angle:nd-na-nd harmonic 71.20 117.08 # SOURCE3 31 1.8121 - angle_coeff @angle:nd-na-nh harmonic 68.82 120.55 # SOURCE3 8 same_as_nc-na-nh - angle_coeff @angle:nd-na-no harmonic 68.19 119.15 # SOURCE3 4 same_as_nc-na-no - angle_coeff @angle:nd-na-o harmonic 72.04 122.79 # SOURCE3 6 same_as_nc-na-o - angle_coeff @angle:nd-na-oh harmonic 69.71 119.22 # SOURCE3 4 same_as_nc-na-oh - angle_coeff @angle:nd-na-os harmonic 68.30 119.65 # SOURCE3 4 same_as_nc-na-os - angle_coeff @angle:nd-na-p2 harmonic 79.23 119.99 # SOURCE3 4 same_as_nc-na-p2 - angle_coeff @angle:nd-na-p3 harmonic 78.72 120.07 # SOURCE3 4 same_as_nc-na-p3 - angle_coeff @angle:nd-na-p4 harmonic 86.25 119.77 # SOURCE3 3 same_as_nc-na-p4 - angle_coeff @angle:nd-na-p5 harmonic 80.84 118.95 # SOURCE3 4 same_as_nc-na-p5 - angle_coeff @angle:nd-na-pd harmonic 80.31 118.66 # SOURCE3 27 same_as_nc-na-pc - angle_coeff @angle:nd-na-s4 harmonic 61.52 119.20 # SOURCE3 4 same_as_nc-na-s4 - angle_coeff @angle:nd-na-s6 harmonic 63.45 119.24 # SOURCE3 4 same_as_nc-na-s6 - angle_coeff @angle:nd-na-s harmonic 61.55 122.26 # SOURCE3 4 same_as_nc-na-s - angle_coeff @angle:nd-na-sh harmonic 63.29 120.50 # SOURCE3 4 same_as_nc-na-sh - angle_coeff @angle:nd-na-ss harmonic 62.94 120.50 # SOURCE3 4 same_as_nc-na-ss - angle_coeff @angle:nh-na-nh harmonic 66.77 123.60 # SOURCE3 1 - angle_coeff @angle:nh-na-os harmonic 69.65 111.37 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-na-p2 harmonic 78.35 120.86 # SOURCE3 1 - angle_coeff @angle:nh-na-pc harmonic 79.10 120.38 # SOURCE3 6 1.3513 - angle_coeff @angle:nh-na-pd harmonic 79.10 120.38 # SOURCE3 6 same_as_nh-na-pc - angle_coeff @angle:nh-na-ss harmonic 64.66 112.35 # SOURCE3 2 5.2951 - angle_coeff @angle:n-na-n harmonic 67.78 123.80 # SOURCE3 1 - angle_coeff @angle:n-na-nc harmonic 69.61 119.85 # SOURCE3 4 1.6156 - angle_coeff @angle:n-na-nd harmonic 69.61 119.85 # SOURCE3 4 same_as_n-na-nc - angle_coeff @angle:no-na-no harmonic 65.22 122.80 # SOURCE3 1 - angle_coeff @angle:no-na-os harmonic 70.30 106.55 # SOURCE3 1 0.0000 - angle_coeff @angle:no-na-pc harmonic 78.65 120.11 # SOURCE3 3 2.0821 - angle_coeff @angle:no-na-pd harmonic 78.65 120.11 # SOURCE3 3 same_as_no-na-pc - angle_coeff @angle:n-na-os harmonic 72.34 104.71 # SOURCE3 1 0.0000 - angle_coeff @angle:no-na-ss harmonic 63.49 114.95 # SOURCE3 1 0.0000 - angle_coeff @angle:n-na-p2 harmonic 78.46 121.35 # SOURCE3 1 - angle_coeff @angle:n-na-pc harmonic 79.30 120.64 # SOURCE3 3 2.0168 - angle_coeff @angle:n-na-pd harmonic 79.30 120.64 # SOURCE3 3 same_as_n-na-pc - angle_coeff @angle:n-na-ss harmonic 63.84 116.10 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-na-oh harmonic 68.13 122.20 # SOURCE3 1 - angle_coeff @angle:oh-na-p2 harmonic 78.88 120.76 # SOURCE3 1 - angle_coeff @angle:oh-na-pc harmonic 79.74 119.99 # SOURCE3 3 2.1734 - angle_coeff @angle:oh-na-pd harmonic 79.74 119.99 # SOURCE3 3 same_as_oh-na-pc - angle_coeff @angle:oh-na-ss harmonic 64.88 113.04 # SOURCE3 1 0.0000 - angle_coeff @angle:o-na-o harmonic 74.03 126.20 # SOURCE3 1 - angle_coeff @angle:o-na-os harmonic 70.76 118.39 # SOURCE3 1 0.0000 - angle_coeff @angle:o-na-p2 harmonic 79.51 122.80 # SOURCE3 1 - angle_coeff @angle:o-na-pc harmonic 80.36 122.34 # SOURCE3 3 1.2908 - angle_coeff @angle:o-na-pd harmonic 80.36 122.34 # SOURCE3 3 same_as_o-na-pc - angle_coeff @angle:os-na-os harmonic 71.29 104.45 # SOURCE3 2 0.0983 - angle_coeff @angle:os-na-p2 harmonic 79.21 117.86 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-p3 harmonic 83.58 104.70 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-p5 harmonic 82.64 111.41 # SOURCE3 1 0.0000 - angle_coeff @angle:os-na-pc harmonic 79.09 119.91 # SOURCE3 3 1.9002 - angle_coeff @angle:os-na-pd harmonic 79.09 119.91 # SOURCE3 3 same_as_os-na-pc - angle_coeff @angle:os-na-s4 harmonic 64.81 105.88 # SOURCE3 2 0.0000 - angle_coeff @angle:os-na-s6 harmonic 64.80 112.00 # SOURCE3 2 0.0000 - angle_coeff @angle:os-na-ss harmonic 65.33 109.64 # SOURCE3 3 4.1395 - angle_coeff @angle:p2-na-p2 harmonic 96.62 120.91 # SOURCE3 1 - angle_coeff @angle:p2-na-p3 harmonic 94.74 124.80 # SOURCE3 1 - angle_coeff @angle:p2-na-p5 harmonic 96.33 123.99 # SOURCE3 1 - angle_coeff @angle:p2-na-pc harmonic 97.16 120.72 # SOURCE3 3 0.2407 - angle_coeff @angle:p2-na-pd harmonic 97.16 120.72 # SOURCE3 3 same_as_p2-na-pc - angle_coeff @angle:p2-na-s4 harmonic 74.88 122.47 # SOURCE3 1 - angle_coeff @angle:p2-na-s6 harmonic 76.31 122.50 # SOURCE3 1 - angle_coeff @angle:p2-na-s harmonic 75.69 121.85 # SOURCE3 1 - angle_coeff @angle:p2-na-sh harmonic 76.68 121.75 # SOURCE3 1 - angle_coeff @angle:p2-na-ss harmonic 76.38 121.88 # SOURCE3 1 - angle_coeff @angle:p3-na-p3 harmonic 93.72 126.60 # SOURCE3 1 - angle_coeff @angle:p3-na-pc harmonic 95.76 123.32 # SOURCE3 3 4.1781 - angle_coeff @angle:p3-na-pd harmonic 95.76 123.32 # SOURCE3 3 same_as_p3-na-pc - angle_coeff @angle:p5-na-p5 harmonic 97.06 124.60 # SOURCE3 1 - angle_coeff @angle:p5-na-pc harmonic 97.33 122.69 # SOURCE3 3 3.6738 - angle_coeff @angle:p5-na-pd harmonic 97.33 122.69 # SOURCE3 3 same_as_p5-na-pc - angle_coeff @angle:p5-na-ss harmonic 78.22 118.52 # SOURCE3 1 0.0000 - angle_coeff @angle:pc-na-pc harmonic 97.62 120.78 # SOURCE3 27 1.6457 - angle_coeff @angle:pc-na-s4 harmonic 75.52 121.51 # SOURCE3 3 2.7242 - angle_coeff @angle:pc-na-s6 harmonic 76.99 121.55 # SOURCE3 3 2.7065 - angle_coeff @angle:pc-na-s harmonic 76.17 121.47 # SOURCE3 3 1.0668 - angle_coeff @angle:pc-na-sh harmonic 77.28 121.08 # SOURCE3 3 1.8942 - angle_coeff @angle:pc-na-ss harmonic 76.97 121.20 # SOURCE3 3 1.9295 - angle_coeff @angle:pd-na-pd harmonic 97.62 120.78 # SOURCE3 27 same_as_pc-na-pc - angle_coeff @angle:pd-na-s4 harmonic 75.52 121.51 # SOURCE3 3 same_as_pc-na-s4 - angle_coeff @angle:pd-na-s6 harmonic 76.99 121.55 # SOURCE3 3 same_as_pc-na-s6 - angle_coeff @angle:pd-na-s harmonic 76.17 121.47 # SOURCE3 3 same_as_pc-na-s - angle_coeff @angle:pd-na-sh harmonic 77.28 121.08 # SOURCE3 3 same_as_pc-na-sh - angle_coeff @angle:pd-na-ss harmonic 76.97 121.20 # SOURCE3 3 same_as_pc-na-ss - angle_coeff @angle:py-na-py harmonic 122.69 78.25 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-na-s4 harmonic 58.05 124.20 # SOURCE3 1 - angle_coeff @angle:s4-na-s6 harmonic 62.00 112.86 # SOURCE3 1 - angle_coeff @angle:s4-na-ss harmonic 62.16 111.92 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-na-s6 harmonic 60.51 123.20 # SOURCE3 1 - angle_coeff @angle:s6-na-ss harmonic 61.44 119.10 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-na-sh harmonic 60.38 124.60 # SOURCE3 1 - angle_coeff @angle:sh-na-ss harmonic 61.63 118.79 # SOURCE3 1 0.0000 - angle_coeff @angle:s-na-s harmonic 58.55 126.00 # SOURCE3 1 - angle_coeff @angle:s-na-ss harmonic 62.52 112.49 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-na-ss harmonic 62.90 113.24 # SOURCE3 2 6.6084 - angle_coeff @angle:sy-na-sy harmonic 60.51 123.20 # SOURCE3 1 - angle_coeff @angle:ca-nb-ca harmonic 68.59 115.86 # SOURCE3 46 1.1645 - angle_coeff @angle:ca-nb-cp harmonic 68.01 118.04 # SOURCE4 58 0.7819 - angle_coeff @angle:ca-nb-cq harmonic 68.01 118.04 # SOURCE4 58 same as ca-nb-cp - angle_coeff @angle:ca-nb-nb harmonic 69.37 118.89 # SOURCE3 10 0.6031 - angle_coeff @angle:cp-nb-nb harmonic 68.79 121.11 # SOURCE4 12 0.4315 - angle_coeff @angle:nb-nb-nb harmonic 70.44 121.04 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n-br harmonic 66.59 116.20 # SOURCE3 1 0.0000 - angle_coeff @angle:br-n-c harmonic 61.85 120.77 # SOURCE3 5 2.6390 - angle_coeff @angle:br-n-ca harmonic 62.07 118.19 # SOURCE3 1 - angle_coeff @angle:br-n-cc harmonic 62.34 118.19 # SOURCE3 1 same_as_br-n-cd - angle_coeff @angle:br-n-cd harmonic 62.34 118.19 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-n-c1 harmonic 73.52 102.69 # SOURCE3 1 - angle_coeff @angle:c1-n-ca harmonic 65.90 118.88 # SOURCE3 1 - angle_coeff @angle:c1-n-cc harmonic 67.02 118.88 # SOURCE3 1 same_as_c1-n-cd - angle_coeff @angle:c1-n-cd harmonic 67.02 118.88 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-c2 harmonic 65.18 116.75 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-c3 harmonic 63.06 119.98 # SOURCE4 23 2.3373 - angle_coeff @angle:c2-n-ca harmonic 64.88 116.54 # SOURCE3 1 - angle_coeff @angle:c2-n-cc harmonic 65.85 116.54 # SOURCE3 1 same_as_c2-n-cd - angle_coeff @angle:c2-n-cd harmonic 65.85 116.54 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-n-hn harmonic 47.33 118.36 # SOURCE4 40 1.8005 - angle_coeff @angle:c3-n-c3 harmonic 63.13 115.56 # SOURCE4 392 2.0191 - angle_coeff @angle:c3-n-ca harmonic 62.76 119.96 # SOURCE4 165 2.0808 - angle_coeff @angle:c3-n-cc harmonic 63.33 121.00 # CORR 267 - angle_coeff @angle:c3-n-cd harmonic 63.33 121.00 # CORR 267 - angle_coeff @angle:c3-n-cy harmonic 62.51 117.11 # SOURCE4 49 1.0344 - angle_coeff @angle:c3-n-hn harmonic 46.04 116.78 # SOURCE3 39 2.1985 - angle_coeff @angle:c3-n-n2 harmonic 64.89 121.68 # SOURCE4 52 1.3175 - angle_coeff @angle:c3-n-n harmonic 66.40 114.82 # SOURCE4 9 0.7008 - angle_coeff @angle:c3-n-nc harmonic 66.97 115.21 # CORR 48 - angle_coeff @angle:c3-n-nd harmonic 66.97 115.21 # CORR 48 - angle_coeff @angle:c3-n-oh harmonic 66.88 113.05 # SOURCE4 31 0.8144 - angle_coeff @angle:c3-n-os harmonic 66.99 112.65 # SOURCE4 16 1.5399 - angle_coeff @angle:c3-n-sy harmonic 60.53 121.27 # SOURCE4 5 1.1298 - angle_coeff @angle:ca-n-ca harmonic 64.31 117.39 # SOURCE4 39 1.6465 - angle_coeff @angle:ca-n-cc harmonic 66.19 114.06 # CORR 34 - angle_coeff @angle:ca-n-cd harmonic 66.19 114.06 # CORR 34 - angle_coeff @angle:ca-n-cl harmonic 57.24 117.72 # SOURCE3 1 - angle_coeff @angle:ca-n-f harmonic 64.62 114.92 # SOURCE3 1 - angle_coeff @angle:ca-n-hn harmonic 47.36 115.94 # SOURCE4 537 1.8890 - angle_coeff @angle:ca-n-i harmonic 56.58 119.30 # SOURCE3 1 - angle_coeff @angle:ca-n-n2 harmonic 65.72 122.17 # SOURCE4 5 0.2545 - angle_coeff @angle:ca-n-n4 harmonic 64.15 122.98 # SOURCE3 1 - angle_coeff @angle:ca-n-n harmonic 66.30 118.54 # SOURCE4 21 0.3399 - angle_coeff @angle:ca-n-na harmonic 66.33 119.31 # SOURCE4 16 0.3168 - angle_coeff @angle:ca-n-nc harmonic 68.25 114.36 # CORR 6 - angle_coeff @angle:ca-n-nd harmonic 68.25 114.36 # CORR 6 - angle_coeff @angle:ca-n-nh harmonic 66.60 116.45 # SOURCE3 1 - angle_coeff @angle:ca-n-p2 harmonic 79.60 112.32 # SOURCE3 1 - angle_coeff @angle:ca-n-p3 harmonic 74.22 125.11 # SOURCE3 1 - angle_coeff @angle:ca-n-s4 harmonic 59.97 118.40 # SOURCE3 1 - angle_coeff @angle:ca-n-s6 harmonic 62.01 117.32 # SOURCE3 1 - angle_coeff @angle:ca-n-ss harmonic 62.15 116.60 # SOURCE3 1 - angle_coeff @angle:c-n-c1 harmonic 68.47 117.04 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-c2 harmonic 65.09 122.15 # SOURCE3 9 5.1016 - angle_coeff @angle:c-n-c3 harmonic 63.92 121.35 # SOURCE3 54 2.3808 - angle_coeff @angle:c3-nc-cd harmonic 67.60 109.51 # SOURCE3 9 5.4142 - angle_coeff @angle:c-n-c harmonic 65.33 127.14 # SOURCE4 514 2.0111 - angle_coeff @angle:c-n-ca harmonic 64.29 123.71 # SOURCE3 10 3.8159 - angle_coeff @angle:ca-nc-ca harmonic 70.73 109.95 # SOURCE3 1 - angle_coeff @angle:ca-nc-cd harmonic 72.43 104.94 # CORR 437 - angle_coeff @angle:ca-nc-n harmonic 73.68 104.69 # CORR 2 - angle_coeff @angle:ca-nc-na harmonic 74.57 102.74 # CORR 14 - angle_coeff @angle:ca-nc-os harmonic 73.08 104.48 # CORR 10 - angle_coeff @angle:ca-nc-ss harmonic 67.84 116.29 # SOURCE3 1 - angle_coeff @angle:c-n-cc harmonic 65.24 124.19 # SOURCE3 57 2.2262 - angle_coeff @angle:c-nc-ca harmonic 66.11 120.66 # CORR 2 - angle_coeff @angle:cc-n-cc harmonic 68.80 108.92 # SOURCE3 11 0.3167 - angle_coeff @angle:cc-nc-cc harmonic 70.50 104.34 # CORR 6 - angle_coeff @angle:cc-nc-cd harmonic 71.08 105.67 # CORR 1240 - angle_coeff @angle:c-nc-cd harmonic 66.18 120.48 # CORR 138 - angle_coeff @angle:cc-n-cl harmonic 57.67 117.72 # SOURCE3 1 same_as_cd-n-cl - angle_coeff @angle:cc-nc-na harmonic 73.38 102.97 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-nc-nd harmonic 72.54 107.94 # SOURCE3 6 1.4052 - angle_coeff @angle:c-n-cd harmonic 65.24 124.19 # SOURCE3 57 2.2262 - angle_coeff @angle:cd-nc-cd harmonic 68.53 117.28 # CORR 17 - angle_coeff @angle:cd-nc-n harmonic 69.66 117.19 # CORR 64 - angle_coeff @angle:cd-nc-na harmonic 74.24 103.73 # SOURCE3 122 2.3292 - angle_coeff @angle:cd-nc-nc harmonic 71.99 107.88 # CORR 355 - angle_coeff @angle:cd-nc-os harmonic 73.04 104.66 # CORR 116 - angle_coeff @angle:cd-nc-ss harmonic 70.36 108.15 # CORR 45 - angle_coeff @angle:c-n-ce harmonic 62.21 131.83 # SOURCE4 146 1.3048 - angle_coeff @angle:cc-n-f harmonic 65.61 114.92 # SOURCE3 1 same_as_cd-n-f - angle_coeff @angle:cc-n-hn harmonic 47.99 119.14 # CORR 276 - angle_coeff @angle:cc-n-i harmonic 56.61 119.30 # SOURCE3 1 same_as_cd-n-i - angle_coeff @angle:c-n-cl harmonic 58.34 116.35 # SOURCE4 11 0.6829 - angle_coeff @angle:cc-n-n2 harmonic 70.09 110.87 # SOURCE3 1 same_as_cd-n-n2 - angle_coeff @angle:cc-n-n harmonic 66.53 121.37 # SOURCE3 1 same_as_cd-n-n - angle_coeff @angle:cc-n-na harmonic 67.87 117.57 # SOURCE3 1 same_as_cd-n-na - angle_coeff @angle:cc-n-nc harmonic 70.08 112.03 # CORR 14 - angle_coeff @angle:cc-n-nh harmonic 67.30 117.52 # SOURCE3 1 same_as_cd-n-nh - angle_coeff @angle:cc-n-no harmonic 66.40 115.92 # SOURCE3 1 same_as_cd-n-no - angle_coeff @angle:cc-n-o harmonic 70.07 120.54 # SOURCE3 1 same_as_cd-n-o - angle_coeff @angle:cc-n-oh harmonic 67.32 118.15 # SOURCE3 1 same_as_cd-n-oh - angle_coeff @angle:cc-n-os harmonic 68.06 115.56 # SOURCE3 1 same_as_cd-n-os - angle_coeff @angle:cc-n-p2 harmonic 80.17 112.32 # SOURCE3 1 same_as_cd-n-p2 - angle_coeff @angle:cc-n-p3 harmonic 74.70 125.11 # SOURCE3 1 same_as_cd-n-p3 - angle_coeff @angle:cc-n-p5 harmonic 78.11 121.00 # SOURCE3 1 same_as_cd-n-p5 - angle_coeff @angle:cc-n-s4 harmonic 60.34 118.40 # SOURCE3 1 same_as_cd-n-s4 - angle_coeff @angle:cc-n-s6 harmonic 62.48 117.32 # SOURCE3 1 same_as_cd-n-s6 - angle_coeff @angle:cc-n-s harmonic 60.78 118.29 # SOURCE3 1 same_as_cd-n-s - angle_coeff @angle:cc-n-sh harmonic 61.64 119.13 # SOURCE3 1 same_as_cd-n-sh - angle_coeff @angle:cc-n-ss harmonic 62.62 116.60 # SOURCE3 2 same_as_cd-n-ss - angle_coeff @angle:c-n-cx harmonic 64.22 122.07 # SOURCE4 11 1.9478 - angle_coeff @angle:c-n-cy harmonic 72.26 94.23 # SOURCE4 270 1.3777 - angle_coeff @angle:cd-n-cd harmonic 68.80 108.92 # SOURCE3 11 same_as_cc-n-cc - angle_coeff @angle:cd-n-cl harmonic 57.67 117.72 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-f harmonic 65.61 114.92 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-hn harmonic 47.99 119.14 # CORR 276 - angle_coeff @angle:cd-n-i harmonic 56.61 119.30 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-n2 harmonic 70.09 110.87 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-n harmonic 66.53 121.37 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-na harmonic 67.87 117.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-nd harmonic 70.08 112.03 # CORR 14 - angle_coeff @angle:cd-n-nh harmonic 67.30 117.52 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-no harmonic 66.40 115.92 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-o harmonic 70.07 120.54 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-oh harmonic 67.32 118.15 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-os harmonic 68.06 115.56 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p2 harmonic 80.17 112.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p3 harmonic 74.70 125.11 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-p5 harmonic 78.11 121.00 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s4 harmonic 60.34 118.40 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s6 harmonic 62.48 117.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-s harmonic 60.78 118.29 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-sh harmonic 61.64 119.13 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-n-ss harmonic 62.62 116.60 # SOURCE3 2 1.8318 - angle_coeff @angle:ce-n-cy harmonic 64.70 111.89 # CORR 152 - angle_coeff @angle:c-n-f harmonic 68.30 108.63 # SOURCE3 3 4.6785 - angle_coeff @angle:cf-n-cy harmonic 64.70 111.89 # CORR 152 - angle_coeff @angle:c-n-hn harmonic 49.21 118.46 # SOURCE3 157 2.4094 - angle_coeff @angle:c-n-i harmonic 56.34 120.38 # SOURCE3 5 2.1600 - angle_coeff @angle:cl-n-cl harmonic 54.70 111.69 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-n2 harmonic 68.06 120.59 # SOURCE3 9 3.2410 - angle_coeff @angle:c-n-n3 harmonic 67.13 120.43 # SOURCE3 5 0.9481 - angle_coeff @angle:c-n-n4 harmonic 68.85 112.32 # SOURCE3 5 1.2622 - angle_coeff @angle:c-n-n harmonic 68.18 118.42 # SOURCE3 10 2.8922 - angle_coeff @angle:c-n-na harmonic 68.25 119.20 # SOURCE3 11 2.3032 - angle_coeff @angle:na-nc-nd harmonic 75.97 105.47 # SOURCE3 6 0.6349 - angle_coeff @angle:c-n-nc harmonic 67.16 125.19 # CORR 84 - angle_coeff @angle:nc-nc-nd harmonic 73.11 111.29 # CORR 61 - angle_coeff @angle:c-n-nd harmonic 67.16 125.19 # CORR 84 - angle_coeff @angle:nd-nc-os harmonic 74.42 107.22 # SOURCE3 3 0.4707 - angle_coeff @angle:c-n-nh harmonic 68.02 117.81 # SOURCE4 21 1.5935 - angle_coeff @angle:c-n-no harmonic 66.47 118.16 # SOURCE3 4 5.4870 - angle_coeff @angle:c-n-o harmonic 71.64 118.90 # SOURCE3 9 5.4085 - angle_coeff @angle:c-n-oh harmonic 69.53 113.39 # SOURCE3 6 1.3345 - angle_coeff @angle:c-n-os harmonic 69.60 113.14 # SOURCE3 7 3.0839 - angle_coeff @angle:c-n-p2 harmonic 76.53 124.56 # SOURCE3 8 3.6907 - angle_coeff @angle:c-n-p3 harmonic 75.82 122.54 # SOURCE3 9 4.4802 - angle_coeff @angle:c-n-p4 harmonic 76.84 123.44 # SOURCE3 1 0.0000 - angle_coeff @angle:c-n-p5 harmonic 76.23 128.50 # SOURCE4 6 0.5353 - angle_coeff @angle:c-n-pc harmonic 77.00 122.23 # SOURCE3 3 2.8787 - angle_coeff @angle:c-n-pd harmonic 77.00 122.23 # SOURCE3 3 same_as_c-n-pc - angle_coeff @angle:c-n-s4 harmonic 60.09 120.41 # SOURCE3 4 3.1760 - angle_coeff @angle:c-n-s6 harmonic 60.86 125.01 # SOURCE4 13 1.6314 - angle_coeff @angle:c-n-s harmonic 59.04 126.55 # SOURCE3 3 4.3365 - angle_coeff @angle:c-n-sh harmonic 61.87 119.54 # SOURCE3 4 1.7681 - angle_coeff @angle:c-n-ss harmonic 61.97 120.37 # SOURCE3 7 1.4450 - angle_coeff @angle:c-n-sy harmonic 60.91 124.81 # SOURCE4 51 1.0517 - angle_coeff @angle:cx-n-hn harmonic 46.26 118.58 # SOURCE4 5 0.3288 - angle_coeff @angle:cx-n-os harmonic 97.40 54.04 # SOURCE3 1 0.0000 - angle_coeff @angle:cy-n-hn harmonic 45.34 119.00 # SOURCE4 65 1.3840 - angle_coeff @angle:c3-nd-cc harmonic 67.60 109.51 # SOURCE3 9 same_as_c3-nc-cd - angle_coeff @angle:ca-nd-ca harmonic 70.73 109.95 # SOURCE3 1 same_as_ca-nc-ca - angle_coeff @angle:ca-nd-cc harmonic 72.43 104.94 # CORR 437 - angle_coeff @angle:ca-nd-n harmonic 73.68 104.69 # CORR 2 - angle_coeff @angle:ca-nd-na harmonic 74.57 102.74 # CORR 14 - angle_coeff @angle:ca-nd-nc harmonic 73.55 108.41 # SOURCE4 9 0.1575 - angle_coeff @angle:ca-nd-os harmonic 73.08 104.48 # CORR 10 - angle_coeff @angle:ca-nd-ss harmonic 67.84 116.29 # SOURCE3 1 same_as_ca-nc-ss - angle_coeff @angle:c-nd-ca harmonic 66.11 120.66 # CORR 2 - angle_coeff @angle:c-nd-cc harmonic 66.18 120.48 # CORR 138 - angle_coeff @angle:cc-nd-cc harmonic 68.53 117.28 # CORR 17 - angle_coeff @angle:cc-nd-cd harmonic 71.08 105.67 # CORR 1240 - angle_coeff @angle:cc-nd-n harmonic 69.66 117.19 # CORR 64 - angle_coeff @angle:cc-nd-na harmonic 74.24 103.73 # SOURCE3 122 2.3292 - angle_coeff @angle:cc-nd-nd harmonic 71.99 107.88 # CORR 355 - angle_coeff @angle:cc-nd-os harmonic 73.04 104.66 # CORR 116 - angle_coeff @angle:cc-nd-ss harmonic 70.36 108.15 # CORR 45 - angle_coeff @angle:cd-nd-cd harmonic 70.50 104.34 # CORR 6 - angle_coeff @angle:cd-nd-na harmonic 73.38 102.97 # SOURCE3 1 same_as_cc-nc-na - angle_coeff @angle:cd-nd-nc harmonic 72.54 107.94 # SOURCE3 6 1.4052 - angle_coeff @angle:na-nd-nc harmonic 75.97 105.47 # SOURCE3 6 0.6349 - angle_coeff @angle:nc-nd-nd harmonic 73.11 111.29 # CORR 61 - angle_coeff @angle:nc-nd-os harmonic 74.42 107.22 # SOURCE3 3 same_as_nd-nc-os - angle_coeff @angle:c1-ne-ca harmonic 60.41 150.84 # CORR 9 - angle_coeff @angle:c1-ne-cg harmonic 66.00 140.00 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-ne-ca harmonic 66.09 120.84 # CORR 55 - angle_coeff @angle:c2-ne-ce harmonic 67.33 118.17 # SOURCE3 3 1.2374 - angle_coeff @angle:c2-ne-cg harmonic 68.36 123.58 # SOURCE4 12 0.8560 - angle_coeff @angle:c2-ne-n2 harmonic 74.56 113.31 # SOURCE3 1 - angle_coeff @angle:c2-ne-ne harmonic 69.17 110.86 # SOURCE3 7 4.5874 - angle_coeff @angle:c2-ne-p2 harmonic 80.83 134.03 # SOURCE3 1 - angle_coeff @angle:c2-ne-pe harmonic 79.24 120.52 # SOURCE3 8 8.1381 - angle_coeff @angle:c2-ne-px harmonic 80.57 117.75 # SOURCE3 5 0.8581 - angle_coeff @angle:c2-ne-py harmonic 84.33 117.04 # SOURCE3 3 1.4398 - angle_coeff @angle:c2-ne-sx harmonic 60.95 111.98 # SOURCE3 3 0.4090 - angle_coeff @angle:c2-ne-sy harmonic 61.78 118.92 # CORR 9 - angle_coeff @angle:ca-ne-cf harmonic 65.56 121.98 # CORR 15 - angle_coeff @angle:ca-ne-n2 harmonic 69.73 114.06 # CORR 11 - angle_coeff @angle:ca-ne-nf harmonic 69.69 115.12 # CORR 44 - angle_coeff @angle:ca-ne-o harmonic 71.10 113.96 # SOURCE3 3 1.1253 - angle_coeff @angle:ca-ne-p2 harmonic 83.08 118.09 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ne-s harmonic 65.75 120.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ne-c2 harmonic 67.85 118.53 # CORR 6 - angle_coeff @angle:ce-ne-n2 harmonic 71.16 111.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-o harmonic 72.26 112.16 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-p2 harmonic 83.85 117.02 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-ne-s harmonic 67.15 116.28 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-n1 harmonic 71.71 120.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ne-n2 harmonic 73.16 113.39 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-o harmonic 74.43 114.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cg-ne-p2 harmonic 84.75 119.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-ne-s harmonic 68.28 117.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ne-sy harmonic 61.66 116.05 # SOURCE4 6 1.2661 - angle_coeff @angle:n2-ne-n2 harmonic 78.59 107.22 # SOURCE3 1 - angle_coeff @angle:n2-ne-ne harmonic 70.94 110.72 # SOURCE3 9 6.1488 - angle_coeff @angle:n2-ne-o harmonic 78.09 114.10 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-p2 harmonic 91.59 109.66 # SOURCE3 1 - angle_coeff @angle:n2-ne-pe harmonic 84.18 112.15 # SOURCE3 7 6.5273 - angle_coeff @angle:n2-ne-px harmonic 83.20 115.97 # SOURCE3 3 1.9854 - angle_coeff @angle:n2-ne-py harmonic 87.34 114.60 # SOURCE3 3 2.9261 - angle_coeff @angle:n2-ne-s harmonic 71.27 115.90 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-sx harmonic 63.80 107.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-ne-sy harmonic 65.46 111.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-ne-o harmonic 72.28 110.45 # SOURCE3 10 1.8535 - angle_coeff @angle:ne-ne-p2 harmonic 85.32 114.39 # SOURCE3 6 4.0528 - angle_coeff @angle:ne-ne-s harmonic 67.59 115.95 # SOURCE3 6 3.4604 - angle_coeff @angle:o-ne-o harmonic 76.91 124.09 # SOURCE3 2 8.7534 - angle_coeff @angle:o-ne-pe harmonic 78.32 132.32 # SOURCE3 11 23.9559 - angle_coeff @angle:o-ne-px harmonic 86.11 110.62 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ne-py harmonic 90.01 110.79 # SOURCE3 4 1.6818 - angle_coeff @angle:o-ne-s harmonic 71.99 117.19 # SOURCE3 2 0.0225 - angle_coeff @angle:o-ne-sx harmonic 63.79 108.92 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ne-sy harmonic 66.05 111.34 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-pe harmonic 104.56 116.81 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-px harmonic 100.10 128.35 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-py harmonic 105.15 123.47 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-sx harmonic 80.48 112.12 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-ne-sy harmonic 81.80 115.73 # SOURCE3 1 0.0000 - angle_coeff @angle:pe-ne-s harmonic 83.52 115.73 # SOURCE3 1 0.0000 - angle_coeff @angle:px-ne-s harmonic 78.54 131.84 # SOURCE3 1 0.0000 - angle_coeff @angle:py-ne-s harmonic 86.30 116.18 # SOURCE3 4 3.7135 - angle_coeff @angle:s-ne-s harmonic 68.65 120.87 # SOURCE3 1 0.0000 - angle_coeff @angle:s-ne-sx harmonic 63.66 112.96 # SOURCE3 1 0.0000 - angle_coeff @angle:s-ne-sy harmonic 63.94 119.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nf-ca harmonic 60.41 150.84 # CORR 9 - angle_coeff @angle:c1-nf-ch harmonic 66.00 140.00 # SOURCE2 1 same_as_c1-ne-cg - angle_coeff @angle:c2-nf-ca harmonic 66.09 120.84 # CORR 55 - angle_coeff @angle:c2-nf-cf harmonic 67.33 118.17 # SOURCE3 3 same_as_c2-ne-ce - angle_coeff @angle:c2-nf-n2 harmonic 74.56 113.31 # SOURCE3 1 same_as_c2-ne-n2 - angle_coeff @angle:c2-nf-nf harmonic 69.17 110.86 # SOURCE3 7 same_as_c2-ne-ne - angle_coeff @angle:c2-nf-p2 harmonic 80.83 134.03 # SOURCE3 1 same_as_c2-ne-p2 - angle_coeff @angle:c2-nf-pf harmonic 79.24 120.52 # SOURCE3 8 same_as_c2-ne-pe - angle_coeff @angle:c2-nf-px harmonic 80.57 117.75 # SOURCE3 5 same_as_c2-ne-px - angle_coeff @angle:c2-nf-py harmonic 84.33 117.04 # SOURCE3 3 same_as_c2-ne-py - angle_coeff @angle:c2-nf-sx harmonic 60.95 111.98 # SOURCE3 3 same_as_c2-ne-sx - angle_coeff @angle:c2-nf-sy harmonic 61.78 118.92 # CORR 9 - angle_coeff @angle:ca-nf-ce harmonic 65.56 121.98 # CORR 15 - angle_coeff @angle:ca-nf-n2 harmonic 69.73 114.06 # CORR 11 - angle_coeff @angle:ca-nf-ne harmonic 69.69 115.12 # CORR 44 - angle_coeff @angle:ca-nf-o harmonic 71.10 113.96 # SOURCE3 3 same_as_ca-ne-o - angle_coeff @angle:ca-nf-p2 harmonic 83.08 118.09 # SOURCE3 1 same_as_ca-ne-p2 - angle_coeff @angle:ca-nf-s harmonic 65.75 120.11 # SOURCE3 1 same_as_ca-ne-s - angle_coeff @angle:c-nf-c2 harmonic 67.85 118.53 # CORR 6 - angle_coeff @angle:cf-nf-n2 harmonic 71.16 111.19 # SOURCE3 1 same_as_ce-ne-n2 - angle_coeff @angle:cf-nf-o harmonic 72.26 112.16 # SOURCE3 1 same_as_ce-ne-o - angle_coeff @angle:cf-nf-p2 harmonic 83.85 117.02 # SOURCE3 1 same_as_ce-ne-p2 - angle_coeff @angle:cf-nf-s harmonic 67.15 116.28 # SOURCE3 1 same_as_ce-ne-s - angle_coeff @angle:ch-nf-n1 harmonic 71.71 120.20 # SOURCE2 1 same_as_cg-ne-n1 - angle_coeff @angle:ch-nf-n2 harmonic 73.16 113.39 # SOURCE3 1 same_as_cg-ne-n2 - angle_coeff @angle:ch-nf-o harmonic 74.43 114.70 # SOURCE2 1 same_as_cg-ne-o - angle_coeff @angle:ch-nf-p2 harmonic 84.75 119.57 # SOURCE3 1 same_as_cg-ne-p2 - angle_coeff @angle:ch-nf-s harmonic 68.28 117.70 # SOURCE3 1 same_as_cg-ne-s - angle_coeff @angle:f-n-f harmonic 67.90 102.98 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-nf-n2 harmonic 78.59 107.22 # SOURCE3 1 same_as_n2-ne-n2 - angle_coeff @angle:n2-nf-nf harmonic 70.94 110.72 # SOURCE3 9 same_as_n2-ne-ne - angle_coeff @angle:n2-nf-o harmonic 78.09 114.10 # SOURCE3 1 same_as_n2-ne-o - angle_coeff @angle:n2-nf-p2 harmonic 91.59 109.66 # SOURCE3 1 same_as_n2-ne-p2 - angle_coeff @angle:n2-nf-pf harmonic 84.18 112.15 # SOURCE3 7 same_as_n2-ne-pe - angle_coeff @angle:n2-nf-px harmonic 83.20 115.97 # SOURCE3 3 same_as_n2-ne-px - angle_coeff @angle:n2-nf-py harmonic 87.34 114.60 # SOURCE3 3 same_as_n2-ne-py - angle_coeff @angle:n2-nf-s harmonic 71.27 115.90 # SOURCE3 1 same_as_n2-ne-s - angle_coeff @angle:n2-nf-sx harmonic 63.80 107.29 # SOURCE3 1 same_as_n2-ne-sx - angle_coeff @angle:n2-nf-sy harmonic 65.46 111.21 # SOURCE3 1 same_as_n2-ne-sy - angle_coeff @angle:nf-nf-o harmonic 72.28 110.45 # SOURCE3 10 same_as_ne-ne-o - angle_coeff @angle:nf-nf-p2 harmonic 85.32 114.39 # SOURCE3 6 same_as_ne-ne-p2 - angle_coeff @angle:nf-nf-s harmonic 67.59 115.95 # SOURCE3 6 same_as_ne-ne-s - angle_coeff @angle:o-nf-o harmonic 76.91 124.09 # SOURCE3 2 same_as_o-ne-o - angle_coeff @angle:o-nf-pf harmonic 78.32 132.32 # SOURCE3 11 same_as_o-ne-pe - angle_coeff @angle:o-nf-px harmonic 86.11 110.62 # SOURCE3 1 same_as_o-ne-px - angle_coeff @angle:o-nf-py harmonic 90.01 110.79 # SOURCE3 4 same_as_o-ne-py - angle_coeff @angle:o-nf-s harmonic 71.99 117.19 # SOURCE3 2 same_as_o-ne-s - angle_coeff @angle:o-nf-sx harmonic 63.79 108.92 # SOURCE3 1 same_as_o-ne-sx - angle_coeff @angle:o-nf-sy harmonic 66.05 111.34 # SOURCE3 1 same_as_o-ne-sy - angle_coeff @angle:p2-nf-pf harmonic 104.56 116.81 # SOURCE3 1 same_as_p2-ne-pe - angle_coeff @angle:p2-nf-px harmonic 100.10 128.35 # SOURCE3 1 same_as_p2-ne-px - angle_coeff @angle:p2-nf-py harmonic 105.15 123.47 # SOURCE3 1 same_as_p2-ne-py - angle_coeff @angle:p2-nf-sx harmonic 80.48 112.12 # SOURCE3 1 same_as_p2-ne-sx - angle_coeff @angle:p2-nf-sy harmonic 81.80 115.73 # SOURCE3 1 same_as_p2-ne-sy - angle_coeff @angle:pf-nf-s harmonic 83.52 115.73 # SOURCE3 1 same_as_pe-ne-s - angle_coeff @angle:px-nf-s harmonic 78.54 131.84 # SOURCE3 1 same_as_px-ne-s - angle_coeff @angle:py-nf-s harmonic 86.30 116.18 # SOURCE3 4 same_as_py-ne-s - angle_coeff @angle:s-nf-s harmonic 68.65 120.87 # SOURCE3 1 same_as_s-ne-s - angle_coeff @angle:s-nf-sx harmonic 63.66 112.96 # SOURCE3 1 same_as_s-ne-sx - angle_coeff @angle:s-nf-sy harmonic 63.94 119.63 # SOURCE3 1 same_as_s-ne-sy - angle_coeff @angle:br-nh-br harmonic 67.09 106.27 # SOURCE3 1 - angle_coeff @angle:br-nh-ca harmonic 62.04 111.88 # SOURCE3 1 0.0000 - angle_coeff @angle:br-nh-hn harmonic 42.11 101.56 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nh-c1 harmonic 68.33 116.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-nh-c2 harmonic 66.36 122.71 # SOURCE4 5 1.0077 - angle_coeff @angle:c1-nh-ca harmonic 66.22 122.36 # SOURCE3 3 1.2016 - angle_coeff @angle:c1-nh-hn harmonic 49.55 117.30 # SOURCE4 8 0.7120 - angle_coeff @angle:c2-nh-c2 harmonic 65.54 124.50 # SOURCE4 43 1.7515 - angle_coeff @angle:c2-nh-c3 harmonic 63.17 123.71 # SOURCE3 8 3.5348 - angle_coeff @angle:c2-nh-ca harmonic 64.59 127.34 # SOURCE4 97 2.4321 - angle_coeff @angle:c2-nh-cc harmonic 64.92 126.03 # CORR 11 - angle_coeff @angle:c2-nh-cd harmonic 64.92 126.03 # CORR 11 - angle_coeff @angle:c2-nh-cx harmonic 63.08 124.44 # SOURCE4 10 1.6817 - angle_coeff @angle:c2-nh-hn harmonic 49.62 114.89 # SOURCE4 1000 1.4571 - angle_coeff @angle:c2-nh-n2 harmonic 68.36 120.00 # SOURCE4 33 1.1823 - angle_coeff @angle:c2-nh-n3 harmonic 67.57 116.98 # SOURCE4 14 1.4183 - angle_coeff @angle:c2-nh-no harmonic 66.09 125.63 # SOURCE4 7 0.7554 - angle_coeff @angle:c2-nh-oh harmonic 69.45 112.51 # SOURCE4 12 1.1687 - angle_coeff @angle:c2-nh-os harmonic 69.27 112.93 # SOURCE4 6 0.3945 - angle_coeff @angle:c2-nh-sy harmonic 61.76 121.13 # SOURCE4 10 0.5133 - angle_coeff @angle:c3-nh-c3 harmonic 63.53 114.44 # SOURCE4 523 2.1428 - angle_coeff @angle:c3-nh-ca harmonic 64.56 117.77 # SOURCE3 8 1.7521 - angle_coeff @angle:c3-nh-cc harmonic 64.17 119.23 # CORR 163 - angle_coeff @angle:c3-nh-cd harmonic 64.17 119.23 # CORR 163 - angle_coeff @angle:c3-nh-cf harmonic 63.47 119.92 # SOURCE4 20 1.8571 - angle_coeff @angle:c3-nh-cz harmonic 63.01 125.51 # SOURCE4 12 0.5177 - angle_coeff @angle:c3-nh-hn harmonic 46.46 114.95 # SOURCE3 19 2.4787 - angle_coeff @angle:c3-nh-n2 harmonic 67.89 112.35 # SOURCE3 9 4.0058 - angle_coeff @angle:c3-nh-n harmonic 67.10 111.71 # SOURCE4 6 2.4251 - angle_coeff @angle:c3-nh-na harmonic 66.92 112.43 # SOURCE4 8 1.4219 - angle_coeff @angle:c3-nh-p2 harmonic 77.12 123.35 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-nh-sy harmonic 61.91 116.12 # SOURCE4 13 1.2830 - angle_coeff @angle:ca-nh-ca harmonic 64.34 127.46 # SOURCE3 2 0.0002 - angle_coeff @angle:ca-nh-cc harmonic 63.77 129.77 # CORR 38 - angle_coeff @angle:ca-nh-cd harmonic 63.77 129.77 # CORR 38 - angle_coeff @angle:ca-nh-cl harmonic 57.67 113.15 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-cx harmonic 63.11 123.63 # SOURCE4 36 0.5899 - angle_coeff @angle:ca-nh-f harmonic 67.90 106.09 # SOURCE3 3 1.0660 - angle_coeff @angle:ca-nh-hn harmonic 49.08 116.13 # SOURCE4 1780 1.2853 - angle_coeff @angle:ca-nh-i harmonic 55.55 117.83 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-n1 harmonic 69.37 117.13 # HF/6-31G* 1 - angle_coeff @angle:ca-nh-n2 harmonic 67.82 121.11 # SOURCE4 19 0.9700 - angle_coeff @angle:ca-nh-n3 harmonic 68.18 114.21 # SOURCE3 6 2.2412 - angle_coeff @angle:ca-nh-n4 harmonic 68.56 108.94 # SOURCE3 5 0.6562 - angle_coeff @angle:ca-nh-n harmonic 68.07 116.15 # SOURCE4 12 0.8135 - angle_coeff @angle:ca-nh-na harmonic 68.58 114.54 # SOURCE3 8 0.7807 - angle_coeff @angle:ca-nh-nh harmonic 68.49 114.87 # SOURCE3 6 2.1432 - angle_coeff @angle:ca-nh-no harmonic 69.19 113.92 # SOURCE3 4 2.9561 - angle_coeff @angle:ca-nh-o harmonic 69.64 121.92 # SOURCE3 2 3.9630 - angle_coeff @angle:ca-nh-oh harmonic 69.15 112.80 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-os harmonic 69.93 110.17 # SOURCE3 3 0.6448 - angle_coeff @angle:ca-nh-p2 harmonic 77.99 125.27 # SOURCE3 8 5.1798 - angle_coeff @angle:ca-nh-p3 harmonic 76.07 125.70 # SOURCE3 3 5.7796 - angle_coeff @angle:ca-nh-p4 harmonic 77.43 124.01 # SOURCE3 3 2.5810 - angle_coeff @angle:ca-nh-p5 harmonic 78.16 125.61 # SOURCE3 3 0.5287 - angle_coeff @angle:ca-nh-s4 harmonic 62.13 115.62 # SOURCE3 3 0.3434 - angle_coeff @angle:ca-nh-s6 harmonic 61.56 123.53 # SOURCE4 33 2.0385 - angle_coeff @angle:ca-nh-s harmonic 59.38 122.54 # SOURCE3 3 2.7001 - angle_coeff @angle:ca-nh-sh harmonic 61.78 121.41 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-nh-ss harmonic 61.75 121.50 # SOURCE3 3 2.6255 - angle_coeff @angle:ca-nh-sy harmonic 60.64 125.26 # SOURCE4 41 1.7517 - angle_coeff @angle:cc-nh-cx harmonic 63.09 123.72 # CORR 58 - angle_coeff @angle:cc-nh-hn harmonic 48.86 117.16 # SOURCE3 11 2.6137 - angle_coeff @angle:cc-nh-n2 harmonic 68.23 119.66 # SOURCE4 5 1.3903 - angle_coeff @angle:cc-nh-sy harmonic 61.22 122.91 # SOURCE4 23 1.2029 - angle_coeff @angle:cd-nh-cx harmonic 63.09 123.72 # CORR 58 - angle_coeff @angle:cd-nh-hn harmonic 48.86 117.16 # SOURCE3 11 2.6137 - angle_coeff @angle:ce-nh-hn harmonic 48.38 115.62 # CORR 203 - angle_coeff @angle:ce-nh-o harmonic 66.85 129.43 # CORR 2 - angle_coeff @angle:ce-nh-sy harmonic 63.58 112.97 # SOURCE4 7 1.0636 - angle_coeff @angle:cf-nh-hn harmonic 48.38 115.62 # CORR 203 - angle_coeff @angle:cf-nh-o harmonic 66.85 129.43 # CORR 2 - angle_coeff @angle:cl-nh-cl harmonic 54.43 106.60 # SOURCE3 1 - angle_coeff @angle:cl-nh-hn harmonic 40.07 104.14 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-nh-cx harmonic 86.53 62.02 # SOURCE4 45 0.6189 - angle_coeff @angle:cx-nh-hn harmonic 45.79 118.89 # SOURCE4 8 0.1391 - angle_coeff @angle:cz-nh-hn harmonic 48.79 121.24 # SOURCE4 40 0.5682 - angle_coeff @angle:f-nh-f harmonic 66.93 101.70 # SOURCE3 1 0.0000 - angle_coeff @angle:f-nh-hn harmonic 49.80 101.23 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-hn harmonic 40.05 114.85 # SOURCE4 1108 2.0811 - angle_coeff @angle:hn-nh-i harmonic 36.55 107.57 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-n1 harmonic 52.31 110.57 # HF/6-31G* 1 - angle_coeff @angle:hn-nh-n2 harmonic 50.08 118.22 # SOURCE4 75 2.3319 - angle_coeff @angle:hn-nh-n3 harmonic 50.05 109.12 # SOURCE3 5 2.3680 - angle_coeff @angle:hn-nh-n4 harmonic 49.69 104.40 # SOURCE3 3 0.5056 - angle_coeff @angle:hn-nh-n harmonic 50.89 107.96 # SOURCE4 16 1.2025 - angle_coeff @angle:hn-nh-na harmonic 50.95 107.91 # SOURCE3 26 1.5528 - angle_coeff @angle:hn-nh-nh harmonic 50.32 110.64 # SOURCE4 8 1.3390 - angle_coeff @angle:hn-nh-no harmonic 50.99 109.93 # SOURCE4 7 0.2027 - angle_coeff @angle:hn-nh-o harmonic 52.99 116.45 # SOURCE3 2 0.6063 - angle_coeff @angle:hn-nh-oh harmonic 51.13 106.55 # SOURCE4 8 0.4590 - angle_coeff @angle:hn-nh-os harmonic 51.51 104.76 # SOURCE3 3 0.4883 - angle_coeff @angle:hn-nh-p2 harmonic 54.38 118.18 # SOURCE3 21 3.6927 - angle_coeff @angle:hn-nh-p3 harmonic 53.06 116.19 # SOURCE3 3 3.0539 - angle_coeff @angle:hn-nh-p4 harmonic 54.74 112.60 # SOURCE3 3 0.8237 - angle_coeff @angle:hn-nh-p5 harmonic 55.35 115.26 # SOURCE3 3 0.9168 - angle_coeff @angle:hn-nh-s4 harmonic 43.06 107.48 # SOURCE3 3 1.3960 - angle_coeff @angle:hn-nh-s harmonic 40.81 114.37 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-s6 harmonic 44.04 109.98 # SOURCE4 29 0.7478 - angle_coeff @angle:hn-nh-sh harmonic 43.27 112.25 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-nh-ss harmonic 42.95 113.89 # SOURCE3 3 1.4030 - angle_coeff @angle:hn-nh-sy harmonic 43.28 111.23 # SOURCE4 62 1.1413 - angle_coeff @angle:i-nh-i harmonic 59.80 115.82 # SOURCE3 1 - angle_coeff @angle:n1-nh-n1 harmonic 75.13 106.71 # HF/6-31G* 1 - angle_coeff @angle:n2-nh-n2 harmonic 70.76 117.50 # SOURCE3 2 1.1907 - angle_coeff @angle:n2-nh-n3 harmonic 69.63 115.54 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-nh-o harmonic 70.40 126.06 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-nh-n3 harmonic 69.52 110.98 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-nh-n4 harmonic 68.15 108.36 # SOURCE3 1 0.0000 - angle_coeff @angle:na-nh-na harmonic 70.14 112.01 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-hn harmonic 39.73 117.85 # SOURCE3 15 2.3694 - angle_coeff @angle:nh-nh-nh harmonic 70.07 112.23 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-i harmonic 36.08 117.24 # SOURCE3 2 0.4435 - angle_coeff @angle:hn-n-n2 harmonic 49.62 118.33 # SOURCE3 5 2.2377 - angle_coeff @angle:hn-n-n3 harmonic 48.69 117.22 # SOURCE4 37 1.3737 - angle_coeff @angle:hn-n-n4 harmonic 48.90 112.68 # SOURCE3 3 1.9746 - angle_coeff @angle:hn-n-n harmonic 50.14 113.12 # SOURCE3 7 3.2954 - angle_coeff @angle:hn-n-na harmonic 50.40 113.55 # SOURCE3 8 1.9324 - angle_coeff @angle:hn-n-nc harmonic 50.74 115.24 # SOURCE4 10 0.4966 - angle_coeff @angle:hn-n-nh harmonic 49.74 113.13 # SOURCE4 12 1.2125 - angle_coeff @angle:hn-n-no harmonic 48.71 110.11 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-o harmonic 53.83 116.32 # SOURCE3 2 0.0175 - angle_coeff @angle:n-nh-o harmonic 72.07 115.63 # SOURCE3 1 - angle_coeff @angle:hn-n-oh harmonic 50.33 110.71 # SOURCE4 46 1.1278 - angle_coeff @angle:no-nh-no harmonic 72.07 108.55 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-os harmonic 50.52 109.82 # SOURCE4 12 0.6996 - angle_coeff @angle:hn-n-p2 harmonic 52.51 118.05 # SOURCE3 7 3.0564 - angle_coeff @angle:hn-n-p3 harmonic 50.93 119.63 # SOURCE3 2 0.0000 - angle_coeff @angle:hn-n-p4 harmonic 53.00 115.71 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-p5 harmonic 54.50 113.20 # SOURCE4 6 1.0341 - angle_coeff @angle:hn-n-s4 harmonic 41.18 112.46 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-s harmonic 41.14 114.92 # SOURCE3 2 0.0260 - angle_coeff @angle:hn-n-s6 harmonic 43.06 112.18 # SOURCE4 6 0.6101 - angle_coeff @angle:hn-n-sh harmonic 42.19 114.91 # SOURCE3 1 0.0000 - angle_coeff @angle:hn-n-ss harmonic 42.36 115.60 # SOURCE3 3 0.6414 - angle_coeff @angle:hn-n-sy harmonic 43.02 112.34 # SOURCE4 38 0.6039 - angle_coeff @angle:oh-nh-oh harmonic 72.15 106.27 # SOURCE3 1 - angle_coeff @angle:o-nh-o harmonic 72.24 128.06 # SOURCE3 1 - angle_coeff @angle:os-nh-os harmonic 72.41 105.27 # SOURCE3 1 - angle_coeff @angle:p2-nh-p2 harmonic 98.07 127.33 # SOURCE3 2 2.7857 - angle_coeff @angle:p3-nh-p3 harmonic 96.03 125.08 # SOURCE3 1 - angle_coeff @angle:p5-nh-p5 harmonic 104.72 112.76 # SOURCE3 1 - angle_coeff @angle:s4-nh-s4 harmonic 62.56 112.39 # SOURCE3 1 - angle_coeff @angle:s6-nh-s6 harmonic 62.35 120.27 # SOURCE3 1 - angle_coeff @angle:sh-nh-sh harmonic 62.26 119.00 # SOURCE3 1 - angle_coeff @angle:s-nh-s harmonic 59.67 118.73 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-nh-ss harmonic 62.19 119.25 # SOURCE3 1 - angle_coeff @angle:i-n-i harmonic 60.66 118.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-n-n2 harmonic 70.16 116.89 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-n-n3 harmonic 68.02 117.94 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-n-n4 harmonic 68.42 112.69 # SOURCE3 1 0.0000 - angle_coeff @angle:na-n-na harmonic 69.61 117.38 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-n-nc harmonic 71.04 116.41 # CORR 2 - angle_coeff @angle:nc-n-p2 harmonic 80.69 117.21 # CORR 2 - angle_coeff @angle:nc-n-pc harmonic 80.42 117.21 # CORR 2 - angle_coeff @angle:nd-n-nd harmonic 71.04 116.41 # CORR 2 - angle_coeff @angle:nd-n-p2 harmonic 80.69 117.21 # CORR 2 - angle_coeff @angle:nd-n-pd harmonic 80.42 117.21 # CORR 2 - angle_coeff @angle:nh-n-nh harmonic 69.10 115.18 # SOURCE3 1 0.0000 - angle_coeff @angle:n-n-n harmonic 69.89 114.62 # SOURCE3 1 0.0000 - angle_coeff @angle:no-n-no harmonic 68.52 108.66 # SOURCE3 1 0.0000 - angle_coeff @angle:br-no-o harmonic 58.48 113.19 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-no-o harmonic 71.34 116.63 # SOURCE3 6 0.0000 - angle_coeff @angle:c2-no-o harmonic 69.87 116.87 # SOURCE3 8 0.4200 - angle_coeff @angle:c3-no-o harmonic 66.96 116.56 # SOURCE3 6 0.3959 - angle_coeff @angle:ca-no-o harmonic 68.74 118.10 # SOURCE3 10 1.1524 - angle_coeff @angle:cc-no-o harmonic 70.34 117.52 # SOURCE4 198 0.6255 - angle_coeff @angle:cl-no-o harmonic 57.30 115.08 # SOURCE3 2 0.0000 - angle_coeff @angle:c-no-o harmonic 67.10 115.26 # SOURCE3 1 - angle_coeff @angle:hn-no-o harmonic 55.31 115.49 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-n-oh harmonic 72.05 107.26 # SOURCE3 1 0.0000 - angle_coeff @angle:i-no-o harmonic 54.60 116.31 # SOURCE3 2 0.0000 - angle_coeff @angle:n1-no-o harmonic 73.78 115.00 # HF/6-31G* 1 - angle_coeff @angle:n2-no-o harmonic 65.79 115.10 # SOURCE2 2 2.4000 - angle_coeff @angle:n3-no-o harmonic 72.01 115.56 # SOURCE3 6 0.6427 - angle_coeff @angle:n4-no-o harmonic 72.87 109.00 # SOURCE3 2 0.0000 - angle_coeff @angle:na-no-o harmonic 72.24 115.49 # SOURCE3 18 0.5640 - angle_coeff @angle:nh-no-o harmonic 74.08 115.71 # SOURCE3 8 0.4811 - angle_coeff @angle:n-no-o harmonic 71.67 115.41 # SOURCE3 8 0.3748 - angle_coeff @angle:no-no-o harmonic 59.92 112.38 # SOURCE3 4 0.0000 - angle_coeff @angle:o-n-o harmonic 73.39 128.61 # SOURCE3 3 1.0626 - angle_coeff @angle:o-no-o harmonic 77.15 125.13 # SOURCE4 461 0.7605 - angle_coeff @angle:o-no-oh harmonic 74.09 114.70 # SOURCE3 2 0.0000 - angle_coeff @angle:o-no-os harmonic 73.71 114.01 # SOURCE3 8 0.9778 - angle_coeff @angle:o-no-p2 harmonic 82.07 117.38 # SOURCE3 20 0.8083 - angle_coeff @angle:o-no-p3 harmonic 77.73 116.78 # SOURCE3 6 0.4929 - angle_coeff @angle:o-no-p4 harmonic 76.69 116.64 # SOURCE3 6 0.0089 - angle_coeff @angle:o-no-p5 harmonic 78.18 116.69 # SOURCE3 8 0.4507 - angle_coeff @angle:o-no-s4 harmonic 57.15 114.49 # SOURCE3 6 0.5674 - angle_coeff @angle:o-no-s6 harmonic 57.79 114.39 # SOURCE3 6 0.8311 - angle_coeff @angle:o-no-s harmonic 64.05 119.81 # SOURCE3 4 0.0042 - angle_coeff @angle:o-no-sh harmonic 62.94 116.10 # SOURCE3 2 0.0000 - angle_coeff @angle:o-no-ss harmonic 62.27 115.58 # SOURCE3 6 0.5860 - angle_coeff @angle:os-n-os harmonic 72.28 106.53 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-n-p2 harmonic 98.03 119.62 # SOURCE3 1 - angle_coeff @angle:p3-n-p3 harmonic 100.67 108.73 # SOURCE3 3 0.2591 - angle_coeff @angle:p4-n-p4 harmonic 102.85 108.55 # SOURCE3 1 - angle_coeff @angle:p5-n-p5 harmonic 108.79 99.99 # SOURCE3 1 - angle_coeff @angle:pc-n-pc harmonic 97.64 119.62 # SOURCE3 1 0.0000 - angle_coeff @angle:pd-n-pd harmonic 97.64 119.62 # SOURCE3 1 same_as_pc-n-pc - angle_coeff @angle:s4-n-s4 harmonic 61.03 113.75 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-n-s6 harmonic 61.82 119.68 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-n-sh harmonic 61.53 119.03 # SOURCE3 1 0.0000 - angle_coeff @angle:s-n-s harmonic 58.48 126.00 # SOURCE3 1 - angle_coeff @angle:ss-n-ss harmonic 62.06 118.49 # SOURCE3 1 0.0000 - angle_coeff @angle:br-oh-ho harmonic 42.15 101.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-oh-ho harmonic 50.20 108.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-oh-ho harmonic 49.91 108.98 # SOURCE3 6 2.2379 - angle_coeff @angle:c3-oh-ho harmonic 47.09 108.16 # SOURCE3 42 1.3034 - angle_coeff @angle:ca-oh-ho harmonic 48.85 109.47 # SOURCE3 7 1.0405 - angle_coeff @angle:cc-oh-ho harmonic 49.96 107.06 # CORR 117 - angle_coeff @angle:cd-oh-ho harmonic 49.96 107.06 # CORR 117 - angle_coeff @angle:ce-oh-ho harmonic 49.85 106.95 # CORR 34 - angle_coeff @angle:cf-oh-ho harmonic 49.85 106.95 # CORR 34 - angle_coeff @angle:c-oh-ho harmonic 51.19 107.37 # SOURCE3 34 1.6830 - angle_coeff @angle:cl-oh-ho harmonic 40.51 102.40 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-oh-ho harmonic 49.64 106.17 # SOURCE3 3 0.0644 - angle_coeff @angle:cy-oh-ho harmonic 47.62 107.32 # SOURCE4 5 0.4955 - angle_coeff @angle:f-oh-ho harmonic 48.47 96.80 # SOURCE2 1 0.0000 - angle_coeff @angle:ho-oh-ho harmonic 41.93 104.80 # SOURCE2 1 0.0000 - angle_coeff @angle:ho-oh-i harmonic 35.67 107.98 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-n1 harmonic 52.55 107.81 # HF/6-31G* 1 - angle_coeff @angle:ho-oh-n2 harmonic 50.57 102.74 # SOURCE3 9 2.1286 - angle_coeff @angle:ho-oh-n3 harmonic 50.61 102.33 # SOURCE3 5 1.2591 - angle_coeff @angle:ho-oh-n4 harmonic 49.44 106.63 # SOURCE3 3 0.2770 - angle_coeff @angle:ho-oh-n harmonic 50.46 101.03 # SOURCE3 6 1.4086 - angle_coeff @angle:ho-oh-na harmonic 50.24 103.71 # SOURCE3 9 1.2590 - angle_coeff @angle:ho-oh-nh harmonic 49.97 102.42 # SOURCE4 15 0.6819 - angle_coeff @angle:ho-oh-no harmonic 50.31 102.17 # SOURCE3 1 0.0000 - angle_coeff @angle:ho-oh-o harmonic 47.26 100.87 # SOURCE3 1 - angle_coeff @angle:ho-oh-oh harmonic 49.34 98.72 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-os harmonic 49.58 99.69 # SOURCE4 18 0.3384 - angle_coeff @angle:ho-oh-p2 harmonic 55.87 109.45 # SOURCE3 8 3.3491 - angle_coeff @angle:ho-oh-p3 harmonic 53.84 110.64 # SOURCE3 3 0.5191 - angle_coeff @angle:ho-oh-p4 harmonic 55.27 110.19 # SOURCE3 4 0.2372 - angle_coeff @angle:ho-oh-p5 harmonic 55.88 110.14 # SOURCE3 92 3.8033 - angle_coeff @angle:ho-oh-py harmonic 56.18 110.73 # SOURCE3 79 1.7835 - angle_coeff @angle:ho-oh-s4 harmonic 42.77 106.76 # SOURCE4 9 0.4035 - angle_coeff @angle:ho-oh-s harmonic 40.86 100.15 # SOURCE3 2 0.0000 - angle_coeff @angle:ho-oh-s6 harmonic 45.46 109.20 # SOURCE3 13 0.1856 - angle_coeff @angle:ho-oh-sh harmonic 42.97 106.24 # SOURCE3 2 0.0661 - angle_coeff @angle:ho-oh-ss harmonic 43.10 107.06 # SOURCE3 4 0.9967 - angle_coeff @angle:ho-oh-sy harmonic 44.20 106.41 # SOURCE4 33 0.3729 - angle_coeff @angle:br-os-br harmonic 65.08 110.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-os-c1 harmonic 66.99 115.02 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-os-c3 harmonic 64.47 113.39 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-c2 harmonic 65.95 113.14 # SOURCE3 6 2.1932 - angle_coeff @angle:c2-os-c3 harmonic 64.21 112.09 # SOURCE3 7 4.1809 - angle_coeff @angle:c2-os-ca harmonic 65.43 113.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-n2 harmonic 64.91 118.13 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-na harmonic 68.21 103.85 # SOURCE3 4 0.6297 - angle_coeff @angle:c2-os-os harmonic 68.35 102.77 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-os-p5 harmonic 77.31 126.37 # SOURCE4 7 1.7939 - angle_coeff @angle:c2-os-ss harmonic 63.08 108.13 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-c3 harmonic 62.39 112.45 # SOURCE4 1293 1.6468 - angle_coeff @angle:c3-os-ca harmonic 62.27 117.97 # SOURCE4 2495 1.4576 - angle_coeff @angle:c3-os-cc harmonic 62.50 117.33 # CORR 248 - angle_coeff @angle:c3-os-cd harmonic 62.50 117.33 # CORR 248 - angle_coeff @angle:c3-os-ce harmonic 62.79 116.05 # CORR 37 - angle_coeff @angle:c3-os-cf harmonic 62.79 116.05 # CORR 37 - angle_coeff @angle:c3-os-cl harmonic 56.20 110.50 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-os-cy harmonic 61.67 115.65 # SOURCE4 5 0.2390 - angle_coeff @angle:c3-os-i harmonic 54.88 113.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-n1 harmonic 66.31 113.50 # HF/6-31G* 1 - angle_coeff @angle:c3-os-n2 harmonic 65.92 108.12 # SOURCE3 7 0.3048 - angle_coeff @angle:c3-os-n3 harmonic 64.52 110.28 # SOURCE4 14 1.9026 - angle_coeff @angle:c3-os-n4 harmonic 64.88 110.50 # SOURCE3 3 0.5426 - angle_coeff @angle:c3-os-n harmonic 65.40 109.52 # SOURCE4 14 0.6827 - angle_coeff @angle:c3-os-na harmonic 64.54 109.91 # SOURCE3 9 1.8268 - angle_coeff @angle:c3-os-nc harmonic 64.80 112.73 # SOURCE3 2 1.0358 - angle_coeff @angle:c3-os-nd harmonic 64.80 112.73 # SOURCE3 2 same_as_c3-os-nc - angle_coeff @angle:c3-os-nh harmonic 65.22 109.69 # SOURCE4 8 0.1662 - angle_coeff @angle:c3-os-no harmonic 63.89 113.80 # SOURCE4 42 0.2726 - angle_coeff @angle:c3-os-o harmonic 65.62 103.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-oh harmonic 65.24 107.97 # SOURCE4 11 0.4333 - angle_coeff @angle:c3-os-os harmonic 65.89 105.01 # SOURCE3 7 0.6328 - angle_coeff @angle:c3-os-p2 harmonic 80.24 115.47 # SOURCE3 8 2.6374 - angle_coeff @angle:c3-os-p3 harmonic 76.51 115.97 # SOURCE3 3 0.3597 - angle_coeff @angle:c3-os-p4 harmonic 77.59 117.48 # SOURCE3 4 0.3850 - angle_coeff @angle:c3-os-p5 harmonic 78.48 118.00 # SOURCE3 31 1.2882 - angle_coeff @angle:c3-os-py harmonic 78.07 117.80 # SOURCE3 16 0.9654 - angle_coeff @angle:c3-os-s4 harmonic 61.32 111.50 # SOURCE3 6 1.4240 - angle_coeff @angle:c3-os-s6 harmonic 63.21 115.79 # SOURCE4 60 1.2588 - angle_coeff @angle:c3-os-s harmonic 59.28 109.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-sh harmonic 61.67 112.82 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-os-ss harmonic 60.74 113.19 # SOURCE3 3 0.2455 - angle_coeff @angle:ca-os-ca harmonic 63.31 119.95 # SOURCE4 107 1.6535 - angle_coeff @angle:ca-os-cc harmonic 67.21 106.65 # CORR 62 - angle_coeff @angle:ca-os-cd harmonic 67.21 106.65 # CORR 62 - angle_coeff @angle:ca-os-n3 harmonic 65.39 112.19 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-os-na harmonic 66.47 108.24 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-os-nc harmonic 66.09 113.68 # SOURCE3 2 - angle_coeff @angle:ca-os-nd harmonic 66.09 113.68 # SOURCE3 2 - angle_coeff @angle:ca-os-p5 harmonic 77.96 123.42 # SOURCE4 54 1.1358 - angle_coeff @angle:ca-os-s6 harmonic 63.95 116.97 # SOURCE4 15 0.9514 - angle_coeff @angle:c-os-c2 harmonic 64.91 118.02 # SOURCE4 7 0.3666 - angle_coeff @angle:c-os-c3 harmonic 63.63 115.14 # SOURCE3 17 1.8967 - angle_coeff @angle:c-os-c harmonic 64.54 120.64 # SOURCE4 7 1.5114 - angle_coeff @angle:c-os-ca harmonic 63.75 120.87 # SOURCE4 257 1.7209 - angle_coeff @angle:c-os-cc harmonic 64.15 119.62 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-cc harmonic 67.27 106.69 # CORR 252 - angle_coeff @angle:cc-os-cd harmonic 63.80 118.62 # SOURCE4 14 1.9764 - angle_coeff @angle:c-os-cd harmonic 64.15 119.62 # SOURCE3 5 6.0675 - angle_coeff @angle:cc-os-na harmonic 65.51 111.66 # SOURCE3 28 4.1343 - angle_coeff @angle:cc-os-nc harmonic 68.12 107.23 # SOURCE3 6 2.7507 - angle_coeff @angle:cc-os-os harmonic 66.27 108.47 # SOURCE3 2 0.0000 - angle_coeff @angle:cc-os-ss harmonic 59.85 119.59 # SOURCE3 1 0.0000 - angle_coeff @angle:c-os-cy harmonic 71.75 91.10 # SOURCE3 2 0.0155 - angle_coeff @angle:cd-os-cd harmonic 67.27 106.69 # CORR 252 - angle_coeff @angle:cd-os-na harmonic 65.51 111.66 # SOURCE3 28 4.1343 - angle_coeff @angle:cd-os-nd harmonic 68.12 107.23 # SOURCE3 6 2.7507 - angle_coeff @angle:cd-os-os harmonic 66.27 108.47 # SOURCE3 2 same_as_cc-os-os - angle_coeff @angle:cd-os-ss harmonic 59.85 119.59 # SOURCE3 1 same_as_cc-os-ss - angle_coeff @angle:cl-os-cl harmonic 52.29 110.76 # SOURCE3 2 0.0000 - angle_coeff @angle:c-os-n2 harmonic 66.95 112.08 # SOURCE4 6 0.1154 - angle_coeff @angle:c-os-n harmonic 66.83 112.10 # SOURCE4 6 0.6163 - angle_coeff @angle:c-os-oh harmonic 66.50 110.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c-os-os harmonic 66.25 110.28 # SOURCE4 10 1.3612 - angle_coeff @angle:c-os-p5 harmonic 78.89 122.10 # SOURCE4 5 0.5870 - angle_coeff @angle:c-os-sy harmonic 61.85 113.49 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-os-cx harmonic 85.27 61.82 # SOURCE4 107 0.1793 - angle_coeff @angle:cx-os-n harmonic 88.98 59.99 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-os-os harmonic 90.38 56.52 # SOURCE3 2 0.0000 - angle_coeff @angle:cy-os-cy harmonic 68.81 93.40 # SOURCE2 2 1.4000 - angle_coeff @angle:f-os-f harmonic 63.94 103.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-os-os harmonic 63.94 109.50 # SOURCE2 1 0.0000 - angle_coeff @angle:i-os-i harmonic 58.06 115.67 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-os-n1 harmonic 70.28 117.79 # HF/6-31G* 1 - angle_coeff @angle:n2-os-n2 harmonic 68.76 106.83 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-os-s6 harmonic 66.63 111.30 # SOURCE4 7 0.5651 - angle_coeff @angle:n3-os-n3 harmonic 67.76 104.88 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-os-n4 harmonic 65.66 114.68 # SOURCE3 1 0.0000 - angle_coeff @angle:na-os-na harmonic 66.10 109.59 # SOURCE3 1 0.0000 - angle_coeff @angle:na-os-ss harmonic 64.75 104.34 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-os-nc harmonic 68.17 110.40 # SOURCE2 1 0.0000 - angle_coeff @angle:nc-os-ss harmonic 63.38 110.97 # SOURCE3 1 0.0000 - angle_coeff @angle:nd-os-nd harmonic 68.17 110.40 # SOURCE2 1 same_as_nc-os-nc - angle_coeff @angle:nd-os-ss harmonic 63.38 110.97 # SOURCE3 1 same_as_nc-os-ss - angle_coeff @angle:nh-os-nh harmonic 67.81 108.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n-os-n harmonic 68.08 108.31 # SOURCE3 1 0.0000 - angle_coeff @angle:no-os-no harmonic 66.40 111.86 # SOURCE3 1 0.0000 - angle_coeff @angle:n-os-s6 harmonic 65.87 113.62 # SOURCE4 5 0.0928 - angle_coeff @angle:o-os-o harmonic 62.76 114.68 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-os-p2 harmonic 103.59 120.02 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-os-p5 harmonic 108.26 107.86 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-os-p3 harmonic 96.17 121.22 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-os-py harmonic 105.11 105.58 # SOURCE3 1 0.0000 - angle_coeff @angle:p5-os-p5 harmonic 99.18 126.25 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-os-s4 harmonic 62.09 111.63 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-os-s6 harmonic 64.77 119.07 # SOURCE3 2 0.4318 - angle_coeff @angle:sh-os-sh harmonic 61.15 118.95 # SOURCE3 1 0.0000 - angle_coeff @angle:s-os-s harmonic 56.98 118.08 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-os-ss harmonic 60.82 115.64 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-br harmonic 40.68 108.60 # SOURCE3 1 - angle_coeff @angle:br-p2-c2 harmonic 39.43 102.32 # SOURCE3 2 0.0146 - angle_coeff @angle:br-p2-n2 harmonic 40.42 103.33 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-o harmonic 39.43 110.87 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p2-p2 harmonic 50.16 115.46 # SOURCE3 4 7.8622 - angle_coeff @angle:br-p2-s harmonic 40.59 110.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p2-c1 harmonic 39.20 99.04 # SOURCE3 1 - angle_coeff @angle:c1-p2-c2 harmonic 39.82 101.29 # SOURCE3 1 - angle_coeff @angle:c1-p2-n2 harmonic 41.36 101.79 # SOURCE3 1 - angle_coeff @angle:c1-p2-o harmonic 41.32 107.62 # SOURCE3 1 - angle_coeff @angle:c1-p2-p2 harmonic 53.31 99.54 # SOURCE3 1 - angle_coeff @angle:c1-p2-s harmonic 41.00 105.90 # SOURCE3 1 - angle_coeff @angle:c2-p2-c2 harmonic 40.45 104.50 # SOURCE3 1 - angle_coeff @angle:c2-p2-c3 harmonic 38.60 101.90 # SOURCE3 4 0.1132 - angle_coeff @angle:c2-p2-ca harmonic 38.79 101.95 # SOURCE3 1 - angle_coeff @angle:c2-p2-cl harmonic 35.61 102.72 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p2-f harmonic 41.60 103.47 # SOURCE3 2 0.0136 - angle_coeff @angle:c2-p2-hp harmonic 30.13 97.19 # SOURCE3 3 0.0216 - angle_coeff @angle:c2-p2-i harmonic 33.85 101.94 # SOURCE3 2 0.0368 - angle_coeff @angle:c2-p2-n2 harmonic 43.20 99.88 # SOURCE3 1 - angle_coeff @angle:c2-p2-n3 harmonic 41.99 101.80 # SOURCE3 1 - angle_coeff @angle:c2-p2-n4 harmonic 39.07 98.26 # SOURCE3 6 0.1522 - angle_coeff @angle:c2-p2-n harmonic 40.89 103.28 # SOURCE3 4 3.3113 - angle_coeff @angle:c2-p2-na harmonic 40.54 103.99 # SOURCE3 8 1.6834 - angle_coeff @angle:c2-p2-nh harmonic 41.20 105.17 # SOURCE3 8 0.8263 - angle_coeff @angle:c2-p2-no harmonic 41.91 97.97 # SOURCE3 3 0.4175 - angle_coeff @angle:c2-p2-o harmonic 41.51 115.16 # SOURCE3 1 - angle_coeff @angle:c2-p2-oh harmonic 42.50 102.89 # SOURCE3 3 0.8191 - angle_coeff @angle:c2-p2-os harmonic 43.35 102.12 # SOURCE3 4 0.8783 - angle_coeff @angle:c2-p2-p2 harmonic 54.72 99.56 # SOURCE3 1 - angle_coeff @angle:c2-p2-p3 harmonic 48.11 99.27 # SOURCE3 4 1.1590 - angle_coeff @angle:c2-p2-p4 harmonic 48.19 96.94 # SOURCE3 1 - angle_coeff @angle:c2-p2-p5 harmonic 48.01 97.61 # SOURCE3 1 - angle_coeff @angle:c2-p2-s4 harmonic 38.27 95.15 # SOURCE3 1 - angle_coeff @angle:c2-p2-s6 harmonic 38.35 95.51 # SOURCE3 1 - angle_coeff @angle:c2-p2-s harmonic 42.19 105.53 # SOURCE3 1 - angle_coeff @angle:c2-p2-sh harmonic 40.19 101.49 # SOURCE3 3 0.0057 - angle_coeff @angle:c2-p2-ss harmonic 40.19 101.81 # SOURCE3 4 0.5883 - angle_coeff @angle:c3-p2-c3 harmonic 37.36 99.30 # SOURCE3 1 - angle_coeff @angle:c3-p2-n2 harmonic 40.30 100.82 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-o harmonic 40.10 106.72 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-os harmonic 40.68 101.34 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-p2 harmonic 51.78 100.48 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p2-s harmonic 40.04 105.68 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p2-ca harmonic 37.59 99.70 # SOURCE3 1 - angle_coeff @angle:ca-p2-n2 harmonic 40.53 100.82 # SOURCE3 1 - angle_coeff @angle:ca-p2-n harmonic 41.68 89.97 # SOURCE3 1 - angle_coeff @angle:ca-p2-na harmonic 41.69 89.21 # SOURCE3 1 - angle_coeff @angle:ca-p2-o harmonic 40.31 106.88 # SOURCE3 1 - angle_coeff @angle:ca-p2-s harmonic 39.79 107.93 # SOURCE3 1 - angle_coeff @angle:c-p2-c2 harmonic 38.89 97.30 # SOURCE3 1 - angle_coeff @angle:c-p2-c harmonic 38.29 90.10 # SOURCE3 1 - angle_coeff @angle:ce-p2-o harmonic 40.63 107.44 # SOURCE3 1 - angle_coeff @angle:ce-p2-s harmonic 40.55 105.54 # SOURCE3 1 - angle_coeff @angle:cf-p2-o harmonic 40.63 107.44 # SOURCE3 1 same_as_ce-p2-o - angle_coeff @angle:cf-p2-s harmonic 40.55 105.54 # SOURCE3 1 same_as_ce-p2-s - angle_coeff @angle:cl-p2-cl harmonic 32.00 108.70 # SOURCE3 1 - angle_coeff @angle:cl-p2-n2 harmonic 36.67 103.38 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-o harmonic 36.00 110.57 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-p2 harmonic 47.78 103.11 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p2-s harmonic 36.62 110.11 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-f harmonic 42.20 107.10 # SOURCE3 1 - angle_coeff @angle:f-p2-n2 harmonic 43.59 103.57 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-o harmonic 43.81 110.61 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-p2 harmonic 54.54 103.48 # SOURCE3 1 0.0000 - angle_coeff @angle:f-p2-s harmonic 41.15 114.71 # SOURCE3 2 5.2794 - angle_coeff @angle:hp-p2-hp harmonic 22.84 98.76 # SOURCE3 1 - angle_coeff @angle:hp-p2-n1 harmonic 31.08 95.18 # SOURCE3 2 1.5708 - angle_coeff @angle:hp-p2-n2 harmonic 32.08 95.54 # SOURCE3 19 4.7352 - angle_coeff @angle:hp-p2-ne harmonic 31.94 100.10 # SOURCE3 14 6.1290 - angle_coeff @angle:hp-p2-nf harmonic 31.94 100.10 # SOURCE3 14 same_as_hp-p2-ne - angle_coeff @angle:hp-p2-o harmonic 32.04 105.58 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-p2 harmonic 38.16 101.88 # SOURCE3 27 12.9535 - angle_coeff @angle:hp-p2-p4 harmonic 32.69 94.51 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-p5 harmonic 33.66 89.07 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-pe harmonic 37.56 97.25 # SOURCE3 16 8.8916 - angle_coeff @angle:hp-p2-pf harmonic 37.56 97.25 # SOURCE3 16 same_as_hp-p2-pe - angle_coeff @angle:hp-p2-s4 harmonic 26.33 89.99 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-s harmonic 30.26 102.52 # SOURCE3 1 0.0000 - angle_coeff @angle:hp-p2-s6 harmonic 26.74 88.13 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-i harmonic 35.75 104.16 # SOURCE3 1 - angle_coeff @angle:i-p2-n2 harmonic 34.63 101.77 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-o harmonic 33.34 109.51 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-p2 harmonic 46.22 102.63 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p2-s harmonic 35.18 110.60 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-p2-n1 harmonic 46.52 86.22 # HF/6-31G* 1 - angle_coeff @angle:n2-p2-n2 harmonic 45.62 98.00 # SOURCE3 1 - angle_coeff @angle:n2-p2-n3 harmonic 44.14 100.42 # SOURCE3 1 - angle_coeff @angle:n2-p2-n4 harmonic 41.53 93.42 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-na harmonic 42.63 102.03 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-nh harmonic 43.69 101.87 # SOURCE3 2 0.8491 - angle_coeff @angle:n2-p2-no harmonic 43.64 98.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-o harmonic 43.53 115.34 # SOURCE3 1 - angle_coeff @angle:n2-p2-oh harmonic 43.02 109.72 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-os harmonic 45.35 102.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-p3 harmonic 49.55 99.51 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-p4 harmonic 48.48 101.73 # SOURCE3 1 - angle_coeff @angle:n2-p2-p5 harmonic 50.50 93.68 # SOURCE3 1 - angle_coeff @angle:n2-p2-s4 harmonic 38.89 97.83 # SOURCE3 1 - angle_coeff @angle:n2-p2-s6 harmonic 38.99 98.14 # SOURCE3 1 - angle_coeff @angle:n2-p2-s harmonic 42.45 112.94 # SOURCE3 1 - angle_coeff @angle:n2-p2-sh harmonic 41.75 100.82 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-p2-ss harmonic 41.64 101.76 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p2-n3 harmonic 42.10 106.30 # SOURCE3 1 - angle_coeff @angle:n3-p2-o harmonic 44.16 106.83 # SOURCE3 1 - angle_coeff @angle:n3-p2-p2 harmonic 55.78 100.58 # SOURCE3 1 - angle_coeff @angle:n3-p2-s harmonic 43.18 105.75 # SOURCE3 1 - angle_coeff @angle:n4-p2-n4 harmonic 39.61 88.80 # SOURCE3 1 - angle_coeff @angle:n4-p2-o harmonic 40.67 101.36 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p2-p2 harmonic 52.72 96.53 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p2-s harmonic 40.06 104.98 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p2-na harmonic 40.23 106.10 # SOURCE3 1 - angle_coeff @angle:na-p2-o harmonic 42.71 107.46 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p2-s harmonic 41.81 108.15 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-p2-o harmonic 45.72 107.71 # SOURCE3 1 - angle_coeff @angle:ne-p2-s harmonic 44.34 105.50 # SOURCE3 1 - angle_coeff @angle:nf-p2-o harmonic 45.72 107.71 # SOURCE3 1 same_as_ne-p2-o - angle_coeff @angle:nf-p2-s harmonic 44.34 105.50 # SOURCE3 1 same_as_ne-p2-s - angle_coeff @angle:nh-p2-nh harmonic 42.33 104.00 # SOURCE3 1 - angle_coeff @angle:nh-p2-o harmonic 43.75 108.11 # SOURCE3 2 0.6773 - angle_coeff @angle:nh-p2-p2 harmonic 53.77 107.73 # SOURCE3 3 3.1678 - angle_coeff @angle:nh-p2-s harmonic 42.31 109.62 # SOURCE3 2 1.7725 - angle_coeff @angle:n-p2-n2 harmonic 43.55 98.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p2-o harmonic 43.46 105.08 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p2-no harmonic 42.08 98.20 # SOURCE3 1 - angle_coeff @angle:no-p2-o harmonic 43.42 104.87 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p2-p2 harmonic 52.75 108.57 # SOURCE3 3 8.2121 - angle_coeff @angle:no-p2-s harmonic 41.76 109.06 # SOURCE3 2 5.4074 - angle_coeff @angle:n-p2-p2 harmonic 54.46 102.12 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p2-s harmonic 41.20 112.34 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-p2-oh harmonic 44.96 100.10 # SOURCE3 1 - angle_coeff @angle:oh-p2-p2 harmonic 54.71 107.82 # SOURCE3 2 2.6708 - angle_coeff @angle:oh-p2-s harmonic 43.05 109.75 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-o harmonic 44.39 119.96 # SOURCE3 1 - angle_coeff @angle:o-p2-oh harmonic 44.33 110.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-os harmonic 45.59 108.81 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-p2 harmonic 54.57 114.23 # SOURCE3 1 - angle_coeff @angle:o-p2-p3 harmonic 48.45 106.69 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-p4 harmonic 48.42 104.37 # SOURCE3 1 - angle_coeff @angle:o-p2-p5 harmonic 48.37 104.49 # SOURCE3 1 - angle_coeff @angle:o-p2-pe harmonic 46.73 145.96 # SOURCE3 1 - angle_coeff @angle:o-p2-pf harmonic 46.73 145.96 # SOURCE3 1 same_as_o-p2-pe - angle_coeff @angle:o-p2-s4 harmonic 37.68 106.59 # SOURCE3 1 - angle_coeff @angle:o-p2-s6 harmonic 38.12 105.04 # SOURCE3 1 - angle_coeff @angle:o-p2-s harmonic 42.77 117.42 # SOURCE3 1 - angle_coeff @angle:o-p2-sh harmonic 40.81 109.60 # SOURCE3 1 0.0000 - angle_coeff @angle:os-p2-os harmonic 47.01 98.30 # SOURCE3 1 - angle_coeff @angle:os-p2-p2 harmonic 57.14 101.46 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p2-ss harmonic 40.89 109.60 # SOURCE3 1 0.0000 - angle_coeff @angle:os-p2-s harmonic 43.89 108.47 # SOURCE3 3 1.7065 - angle_coeff @angle:p2-p2-n2 harmonic 57.57 97.40 # SOURCE3 1 - angle_coeff @angle:p2-p2-p3 harmonic 64.09 101.73 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-p2-p4 harmonic 63.42 101.98 # SOURCE3 1 - angle_coeff @angle:p2-p2-p5 harmonic 64.24 99.33 # SOURCE3 1 - angle_coeff @angle:p2-p2-s4 harmonic 51.53 95.73 # SOURCE3 1 - angle_coeff @angle:p2-p2-s6 harmonic 51.64 95.95 # SOURCE3 1 - angle_coeff @angle:p2-p2-s harmonic 54.52 111.28 # SOURCE3 1 - angle_coeff @angle:p2-p2-sh harmonic 50.78 113.94 # SOURCE3 3 8.5009 - angle_coeff @angle:p3-p2-p3 harmonic 59.88 101.00 # SOURCE3 1 - angle_coeff @angle:p3-p2-s harmonic 48.09 113.28 # SOURCE3 2 6.7035 - angle_coeff @angle:p4-p2-s harmonic 49.75 103.89 # SOURCE3 1 - angle_coeff @angle:p5-p2-p5 harmonic 62.82 89.40 # SOURCE3 1 - angle_coeff @angle:p5-p2-s harmonic 50.38 101.21 # SOURCE3 1 - angle_coeff @angle:pe-p2-s harmonic 54.45 106.35 # SOURCE3 1 - angle_coeff @angle:pf-p2-s harmonic 54.45 106.35 # SOURCE3 1 same_as_pe-p2-s - angle_coeff @angle:s4-p2-s4 harmonic 39.97 85.30 # SOURCE3 1 - angle_coeff @angle:s6-p2-s6 harmonic 37.42 98.20 # SOURCE3 1 - angle_coeff @angle:sh-p2-sh harmonic 41.33 98.50 # SOURCE3 1 - angle_coeff @angle:s-p2-s harmonic 44.19 106.60 # SOURCE3 1 - angle_coeff @angle:s-p2-s4 harmonic 38.90 105.29 # SOURCE3 1 - angle_coeff @angle:s-p2-s6 harmonic 38.73 106.93 # SOURCE3 1 - angle_coeff @angle:s-p2-sh harmonic 40.82 110.73 # SOURCE3 2 0.0232 - angle_coeff @angle:s-p2-ss harmonic 40.27 114.14 # SOURCE3 4 5.9223 - angle_coeff @angle:ss-p2-ss harmonic 41.56 97.90 # SOURCE3 1 - angle_coeff @angle:br-p3-br harmonic 41.27 103.54 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p3-hp harmonic 26.94 96.36 # SOURCE3 4 0.6701 - angle_coeff @angle:c1-p3-c1 harmonic 38.48 100.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p3-f harmonic 40.73 96.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-p3-hp harmonic 28.14 97.67 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p3-c2 harmonic 37.32 101.77 # SOURCE3 3 0.0000 - angle_coeff @angle:c2-p3-hp harmonic 27.57 97.85 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-p3-c3 harmonic 37.51 99.66 # SOURCE3 40 0.9854 - angle_coeff @angle:c3-p3-ca harmonic 37.29 101.94 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-cl harmonic 35.74 99.89 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p3-f harmonic 39.74 97.80 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-p3-hp harmonic 27.47 97.66 # SOURCE3 9 0.4096 - angle_coeff @angle:c3-p3-n2 harmonic 39.87 96.55 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-n3 harmonic 39.28 101.18 # SOURCE3 10 2.2338 - angle_coeff @angle:c3-p3-n4 harmonic 38.58 96.94 # SOURCE3 6 0.4815 - angle_coeff @angle:c3-p3-n harmonic 38.78 101.77 # SOURCE3 12 2.4449 - angle_coeff @angle:c3-p3-na harmonic 39.16 100.17 # SOURCE3 4 0.0554 - angle_coeff @angle:c3-p3-nh harmonic 38.65 104.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-no harmonic 38.96 96.98 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-o harmonic 39.33 111.67 # SOURCE3 28 5.3387 - angle_coeff @angle:c3-p3-oh harmonic 40.60 98.21 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-os harmonic 40.25 99.53 # SOURCE3 3 1.7678 - angle_coeff @angle:c3-p3-p3 harmonic 45.77 100.31 # SOURCE3 18 2.1836 - angle_coeff @angle:c3-p3-p5 harmonic 45.65 100.90 # SOURCE3 10 2.7070 - angle_coeff @angle:c3-p3-s4 harmonic 37.94 98.88 # SOURCE3 8 6.2235 - angle_coeff @angle:c3-p3-s6 harmonic 37.62 101.18 # SOURCE3 12 6.4536 - angle_coeff @angle:c3-p3-sh harmonic 37.43 98.71 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-p3-ss harmonic 37.44 99.37 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-p3-ca harmonic 37.89 99.86 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p3-hp harmonic 27.74 97.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c-p3-c3 harmonic 37.60 97.06 # SOURCE3 3 1.1490 - angle_coeff @angle:c-p3-c harmonic 36.51 100.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c-p3-hp harmonic 27.15 96.55 # SOURCE3 6 0.5223 - angle_coeff @angle:cl-p3-cl harmonic 33.91 102.82 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p3-f harmonic 37.03 99.20 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-p3-hp harmonic 25.67 96.30 # SOURCE3 3 0.6203 - angle_coeff @angle:c-p3-os harmonic 43.95 81.32 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-p3-hp harmonic 27.54 95.20 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-f harmonic 43.08 97.40 # SOURCE2 8 1.6636 - angle_coeff @angle:f-p3-hp harmonic 30.56 96.41 # SOURCE3 2 0.0000 - angle_coeff @angle:f-p3-n3 harmonic 41.86 100.60 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-os harmonic 42.42 102.20 # SOURCE2 1 0.0000 - angle_coeff @angle:f-p3-p3 harmonic 47.13 97.20 # SOURCE2 1 0.0000 - angle_coeff @angle:hp-p3-hp harmonic 22.02 95.52 # SOURCE3 44 2.4200 - angle_coeff @angle:hp-p3-i harmonic 23.42 96.19 # SOURCE3 4 0.6454 - angle_coeff @angle:hp-p3-n1 harmonic 31.27 92.98 # HF/6-31G* 1 - angle_coeff @angle:hp-p3-n2 harmonic 29.07 98.28 # SOURCE3 10 1.8860 - angle_coeff @angle:hp-p3-n3 harmonic 30.10 94.46 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-n4 harmonic 28.34 93.21 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-n harmonic 29.47 95.15 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-na harmonic 29.25 97.27 # SOURCE3 12 0.9318 - angle_coeff @angle:hp-p3-nh harmonic 30.16 94.10 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-no harmonic 28.83 93.06 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-o harmonic 32.01 101.02 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-oh harmonic 30.73 95.95 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-os harmonic 30.39 97.35 # SOURCE3 6 2.8326 - angle_coeff @angle:hp-p3-p2 harmonic 32.41 99.11 # SOURCE3 16 4.3022 - angle_coeff @angle:hp-p3-p3 harmonic 32.07 95.52 # SOURCE3 4 0.0844 - angle_coeff @angle:hp-p3-p4 harmonic 31.97 95.95 # SOURCE3 6 0.0489 - angle_coeff @angle:hp-p3-p5 harmonic 32.08 95.54 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-s4 harmonic 26.89 95.49 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-s6 harmonic 27.38 92.95 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-sh harmonic 26.51 94.21 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p3-ss harmonic 26.59 94.61 # SOURCE3 2 0.0000 - angle_coeff @angle:i-p3-i harmonic 36.63 105.25 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-p3-n1 harmonic 45.91 90.44 # HF/6-31G* 1 - angle_coeff @angle:n2-p3-n2 harmonic 40.40 103.46 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p3-n3 harmonic 39.27 113.80 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-p3-o harmonic 43.04 107.10 # SOURCE3 4 0.0000 - angle_coeff @angle:n3-p3-oh harmonic 43.13 98.36 # SOURCE3 1 - angle_coeff @angle:n4-p3-n4 harmonic 38.45 100.53 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p3-na harmonic 39.91 106.22 # SOURCE3 1 - angle_coeff @angle:nh-p3-nh harmonic 40.11 109.11 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p3-n harmonic 40.04 104.58 # SOURCE3 1 - angle_coeff @angle:n-p3-o harmonic 42.80 104.99 # SOURCE3 4 0.0000 - angle_coeff @angle:no-p3-no harmonic 39.64 98.33 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-p3-oh harmonic 42.77 104.48 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p3-o harmonic 43.78 122.18 # SOURCE3 2 7.8556 - angle_coeff @angle:o-p3-p3 harmonic 45.09 116.74 # SOURCE3 14 0.7525 - angle_coeff @angle:o-p3-p5 harmonic 46.98 107.62 # SOURCE3 4 0.0000 - angle_coeff @angle:o-p3-s4 harmonic 38.63 110.70 # SOURCE3 4 0.7259 - angle_coeff @angle:o-p3-s6 harmonic 39.52 106.66 # SOURCE3 6 3.4017 - angle_coeff @angle:os-p3-os harmonic 42.11 106.65 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-p3-p2 harmonic 59.12 103.58 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-p3-p3 harmonic 57.00 105.31 # SOURCE3 4 3.5864 - angle_coeff @angle:p4-p3-p4 harmonic 58.70 99.09 # SOURCE3 1 - angle_coeff @angle:p5-p3-p5 harmonic 58.78 99.10 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-p3-s4 harmonic 39.08 98.26 # SOURCE3 1 0.0000 - angle_coeff @angle:s6-p3-s6 harmonic 39.36 97.78 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-p3-sh harmonic 36.56 107.58 # SOURCE3 1 0.0000 - angle_coeff @angle:s-p3-s harmonic 34.08 131.32 # SOURCE3 1 - angle_coeff @angle:ss-p3-ss harmonic 36.47 109.24 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p4-br harmonic 41.07 110.41 # SOURCE3 1 - angle_coeff @angle:br-p4-o harmonic 37.80 124.80 # SOURCE3 1 - angle_coeff @angle:c2-p4-c2 harmonic 37.13 104.21 # SOURCE3 1 - angle_coeff @angle:c2-p4-hp harmonic 27.68 99.50 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p4-o harmonic 39.43 113.59 # SOURCE3 1 - angle_coeff @angle:c3-p4-c3 harmonic 37.20 102.55 # SOURCE3 4 0.0192 - angle_coeff @angle:c3-p4-n2 harmonic 39.09 103.17 # SOURCE3 1 - angle_coeff @angle:c3-p4-n3 harmonic 39.50 102.37 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-n4 harmonic 37.54 99.57 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-n harmonic 38.98 103.26 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-na harmonic 37.92 117.67 # SOURCE3 5 19.0404 - angle_coeff @angle:c3-p4-nh harmonic 39.33 102.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-no harmonic 38.24 99.80 # SOURCE3 3 0.2151 - angle_coeff @angle:c3-p4-o harmonic 38.77 116.44 # SOURCE3 25 2.6494 - angle_coeff @angle:c3-p4-oh harmonic 41.01 98.56 # SOURCE3 2 0.4558 - angle_coeff @angle:c3-p4-os harmonic 41.17 98.01 # SOURCE3 2 0.0931 - angle_coeff @angle:c3-p4-p2 harmonic 44.43 109.27 # SOURCE3 1 - angle_coeff @angle:c3-p4-p3 harmonic 45.09 103.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p4-p4 harmonic 48.14 102.12 # SOURCE3 1 - angle_coeff @angle:c3-p4-p5 harmonic 44.64 104.15 # SOURCE3 1 - angle_coeff @angle:c3-p4-sh harmonic 37.43 100.17 # SOURCE3 2 0.0815 - angle_coeff @angle:c3-p4-ss harmonic 37.38 101.19 # SOURCE3 1 - angle_coeff @angle:ca-p4-ca harmonic 36.83 107.77 # SOURCE3 1 - angle_coeff @angle:ca-p4-o harmonic 40.03 111.64 # SOURCE3 1 - angle_coeff @angle:cl-p4-cl harmonic 33.80 103.51 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-p4-o harmonic 36.03 116.53 # SOURCE3 2 0.0000 - angle_coeff @angle:hp-p4-hp harmonic 22.57 99.21 # SOURCE3 4 6.4572 - angle_coeff @angle:hp-p4-n1 harmonic 30.24 99.91 # HF/6-31G* 1 - angle_coeff @angle:hp-p4-o harmonic 31.44 109.35 # SOURCE3 6 10.8284 - angle_coeff @angle:hp-p4-p3 harmonic 31.40 98.96 # SOURCE3 4 0.0000 - angle_coeff @angle:hp-p4-s harmonic 24.32 110.24 # SOURCE3 4 4.1081 - angle_coeff @angle:i-p4-i harmonic 38.53 113.22 # SOURCE3 2 6.7916 - angle_coeff @angle:i-p4-o harmonic 37.71 110.22 # SOURCE3 4 9.7726 - angle_coeff @angle:n1-p4-n1 harmonic 43.01 100.61 # HF/6-31G* 1 - angle_coeff @angle:n1-p4-o harmonic 42.53 114.59 # HF/6-31G* 1 - angle_coeff @angle:n2-p4-n2 harmonic 41.52 102.54 # SOURCE3 1 - angle_coeff @angle:n2-p4-o harmonic 40.81 120.28 # SOURCE3 1 - angle_coeff @angle:n3-p4-o harmonic 42.50 113.27 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p4-o harmonic 39.56 107.61 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p4-o harmonic 45.17 110.60 # SOURCE3 5 1.3133 - angle_coeff @angle:nh-p4-nh harmonic 43.52 95.30 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-p4-o harmonic 41.87 115.86 # SOURCE3 3 3.2712 - angle_coeff @angle:n-p4-o harmonic 41.05 117.99 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p4-o harmonic 39.42 114.69 # SOURCE3 3 0.1070 - angle_coeff @angle:oh-p4-oh harmonic 45.67 95.71 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p4-o harmonic 45.06 117.22 # SOURCE3 6 2.7792 - angle_coeff @angle:o-p4-oh harmonic 42.88 117.39 # SOURCE3 4 1.0083 - angle_coeff @angle:o-p4-os harmonic 43.10 116.67 # SOURCE3 4 0.6923 - angle_coeff @angle:o-p4-p2 harmonic 44.91 121.35 # SOURCE3 1 - angle_coeff @angle:o-p4-p3 harmonic 45.60 114.00 # SOURCE3 3 0.6663 - angle_coeff @angle:o-p4-p4 harmonic 48.81 116.43 # SOURCE3 1 - angle_coeff @angle:o-p4-p5 harmonic 46.05 109.76 # SOURCE3 1 - angle_coeff @angle:o-p4-s4 harmonic 35.77 112.19 # SOURCE3 1 - angle_coeff @angle:o-p4-s6 harmonic 35.22 113.89 # SOURCE3 1 - angle_coeff @angle:o-p4-s harmonic 37.34 112.78 # SOURCE3 2 0.0000 - angle_coeff @angle:o-p4-sh harmonic 36.99 118.09 # SOURCE3 1 - angle_coeff @angle:os-p4-os harmonic 44.74 100.34 # SOURCE3 1 0.0000 - angle_coeff @angle:o-p4-ss harmonic 37.47 116.14 # SOURCE3 4 1.0636 - angle_coeff @angle:p2-p4-p2 harmonic 56.48 110.71 # SOURCE3 1 - angle_coeff @angle:p3-p4-p3 harmonic 54.50 114.98 # SOURCE3 1 0.0000 - angle_coeff @angle:p4-p4-p4 harmonic 61.44 107.38 # SOURCE3 1 - angle_coeff @angle:p5-p4-p5 harmonic 55.76 107.78 # SOURCE3 1 - angle_coeff @angle:s4-p4-s4 harmonic 36.61 96.24 # SOURCE3 1 - angle_coeff @angle:s6-p4-s6 harmonic 35.22 102.36 # SOURCE3 1 - angle_coeff @angle:sh-p4-sh harmonic 38.45 98.81 # SOURCE3 1 0.0000 - angle_coeff @angle:s-p4-s harmonic 36.54 106.30 # SOURCE3 2 25.0119 - angle_coeff @angle:ss-p4-ss harmonic 37.60 104.41 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p5-br harmonic 41.96 103.38 # SOURCE3 1 0.0000 - angle_coeff @angle:br-p5-o harmonic 39.04 114.65 # SOURCE3 3 1.0910 - angle_coeff @angle:br-p5-oh harmonic 40.90 102.92 # SOURCE3 4 0.5468 - angle_coeff @angle:c1-p5-c1 harmonic 38.83 102.89 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-p5-o harmonic 40.32 115.77 # SOURCE3 2 0.0000 - angle_coeff @angle:c1-p5-oh harmonic 41.43 102.79 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-p5-c2 harmonic 35.85 106.56 # SOURCE3 1 - angle_coeff @angle:c2-p5-o harmonic 39.62 109.24 # SOURCE4 7 2.2628 - angle_coeff @angle:c2-p5-oh harmonic 40.04 101.69 # SOURCE3 1 - angle_coeff @angle:c2-p5-os harmonic 39.90 103.34 # SOURCE3 1 - angle_coeff @angle:c3-p5-c3 harmonic 36.95 106.23 # SOURCE3 14 2.6389 - angle_coeff @angle:c3-p5-hp harmonic 27.05 103.62 # SOURCE4 7 1.1616 - angle_coeff @angle:c3-p5-n3 harmonic 40.01 102.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-p5-o harmonic 39.91 112.50 # SOURCE3 23 4.4203 - angle_coeff @angle:c3-p5-oh harmonic 40.83 101.56 # SOURCE3 17 2.1803 - angle_coeff @angle:c3-p5-os harmonic 41.20 100.77 # SOURCE4 51 2.0928 - angle_coeff @angle:c3-p5-p4 harmonic 44.32 106.27 # SOURCE3 1 - angle_coeff @angle:c3-p5-s harmonic 37.51 113.40 # SOURCE3 4 2.0067 - angle_coeff @angle:c3-p5-ss harmonic 36.91 103.76 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-p5-ca harmonic 37.10 107.53 # SOURCE3 1 - angle_coeff @angle:ca-p5-o harmonic 39.95 113.98 # SOURCE3 1 - angle_coeff @angle:ca-p5-oh harmonic 41.04 101.77 # SOURCE3 1 - angle_coeff @angle:ca-p5-os harmonic 40.86 103.75 # SOURCE3 1 - angle_coeff @angle:c-p5-c harmonic 35.96 104.16 # SOURCE3 1 - angle_coeff @angle:cl-p5-cl harmonic 33.77 103.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-p5-o harmonic 36.29 115.32 # SOURCE3 2 0.0000 - angle_coeff @angle:cl-p5-oh harmonic 37.85 102.44 # SOURCE3 2 0.0000 - angle_coeff @angle:c-p5-o harmonic 39.74 107.19 # SOURCE4 16 0.5711 - angle_coeff @angle:c-p5-oh harmonic 39.73 102.12 # SOURCE3 1 - angle_coeff @angle:f-p5-f harmonic 42.49 99.96 # SOURCE2 4 0.9197 - angle_coeff @angle:f-p5-o harmonic 43.22 112.03 # SOURCE4 7 0.5178 - angle_coeff @angle:f-p5-oh harmonic 43.33 101.98 # SOURCE3 2 0.0000 - angle_coeff @angle:f-p5-os harmonic 43.51 102.70 # SOURCE4 5 0.1524 - angle_coeff @angle:f-p5-s harmonic 38.09 117.40 # SOURCE2 1 0.0000 - angle_coeff @angle:hp-p5-hp harmonic 21.44 101.09 # SOURCE3 4 1.3036 - angle_coeff @angle:hp-p5-n1 harmonic 31.09 101.32 # HF/6-31G* 1 - angle_coeff @angle:hp-p5-o harmonic 30.21 116.58 # SOURCE3 7 1.3282 - angle_coeff @angle:hp-p5-oh harmonic 30.57 101.45 # SOURCE3 5 0.9084 - angle_coeff @angle:hp-p5-s harmonic 25.97 119.20 # SOURCE2 1 0.0000 - angle_coeff @angle:i-p5-i harmonic 35.88 107.17 # SOURCE3 1 0.0000 - angle_coeff @angle:i-p5-o harmonic 32.99 115.93 # SOURCE3 3 0.0415 - angle_coeff @angle:i-p5-oh harmonic 35.44 102.26 # SOURCE3 4 1.9577 - angle_coeff @angle:n1-p5-n1 harmonic 45.78 101.55 # HF/6-31G* 1 - angle_coeff @angle:n1-p5-o harmonic 44.71 113.78 # HF/6-31G* 1 - angle_coeff @angle:n2-p5-n2 harmonic 43.96 106.34 # SOURCE3 1 - angle_coeff @angle:n2-p5-o harmonic 44.30 113.53 # SOURCE3 1 - angle_coeff @angle:n2-p5-oh harmonic 44.68 102.40 # SOURCE3 1 - angle_coeff @angle:n3-p5-n3 harmonic 42.87 103.37 # SOURCE4 47 2.1009 - angle_coeff @angle:n3-p5-nh harmonic 42.63 104.02 # SOURCE4 5 1.8740 - angle_coeff @angle:n3-p5-o harmonic 43.02 114.64 # SOURCE4 76 2.2728 - angle_coeff @angle:n3-p5-oh harmonic 43.43 104.18 # SOURCE3 6 0.4373 - angle_coeff @angle:n3-p5-os harmonic 44.20 101.94 # SOURCE4 34 2.3553 - angle_coeff @angle:n3-p5-s harmonic 39.05 117.12 # SOURCE4 7 0.7109 - angle_coeff @angle:n4-p5-n4 harmonic 39.18 102.20 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-p5-o harmonic 41.10 109.78 # SOURCE3 5 2.7519 - angle_coeff @angle:n4-p5-oh harmonic 42.23 98.48 # SOURCE3 6 0.4104 - angle_coeff @angle:n4-p5-os harmonic 43.31 94.55 # SOURCE3 2 0.0000 - angle_coeff @angle:na-p5-na harmonic 40.56 108.57 # SOURCE3 1 0.0000 - angle_coeff @angle:na-p5-o harmonic 42.38 113.43 # SOURCE3 11 0.8968 - angle_coeff @angle:na-p5-oh harmonic 43.14 102.07 # SOURCE3 16 1.4144 - angle_coeff @angle:na-p5-os harmonic 43.20 103.06 # SOURCE3 4 0.7463 - angle_coeff @angle:nh-p5-nh harmonic 43.48 99.51 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-p5-o harmonic 42.11 118.91 # SOURCE3 3 1.3237 - angle_coeff @angle:nh-p5-oh harmonic 43.40 103.81 # SOURCE3 2 0.0000 - angle_coeff @angle:nh-p5-os harmonic 44.39 100.51 # SOURCE3 2 0.0000 - angle_coeff @angle:n-p5-n3 harmonic 42.13 104.11 # SOURCE4 11 1.4088 - angle_coeff @angle:n-p5-n harmonic 41.80 103.09 # SOURCE3 1 0.0000 - angle_coeff @angle:n-p5-o harmonic 43.40 108.73 # SOURCE4 5 0.2571 - angle_coeff @angle:n-p5-oh harmonic 43.17 102.44 # SOURCE3 4 0.0999 - angle_coeff @angle:no-p5-no harmonic 40.40 95.68 # SOURCE3 1 0.0000 - angle_coeff @angle:no-p5-o harmonic 40.49 112.75 # SOURCE3 4 3.3684 - angle_coeff @angle:no-p5-oh harmonic 41.56 101.35 # SOURCE3 2 0.0000 - angle_coeff @angle:no-p5-os harmonic 41.69 101.70 # SOURCE3 4 0.0565 - angle_coeff @angle:n-p5-os harmonic 43.85 100.48 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-p5-oh harmonic 44.58 102.45 # SOURCE3 39 2.4223 - angle_coeff @angle:oh-p5-os harmonic 44.91 102.37 # SOURCE3 8 1.5063 - angle_coeff @angle:oh-p5-p2 harmonic 48.24 103.53 # SOURCE3 1 - angle_coeff @angle:oh-p5-p3 harmonic 47.55 103.83 # SOURCE3 13 0.4303 - angle_coeff @angle:oh-p5-p4 harmonic 47.57 101.79 # SOURCE3 1 - angle_coeff @angle:oh-p5-p5 harmonic 51.43 100.45 # SOURCE3 1 - angle_coeff @angle:oh-p5-s4 harmonic 40.30 103.24 # SOURCE3 1 - angle_coeff @angle:oh-p5-s6 harmonic 40.65 101.48 # SOURCE3 1 - angle_coeff @angle:oh-p5-s harmonic 42.20 102.88 # SOURCE3 3 1.6044 - angle_coeff @angle:oh-p5-sh harmonic 40.01 101.41 # SOURCE3 2 0.0000 - angle_coeff @angle:oh-p5-ss harmonic 38.95 104.33 # SOURCE3 6 2.0112 - angle_coeff @angle:o-p5-o harmonic 46.01 115.80 # SOURCE3 17 5.7902 - angle_coeff @angle:o-p5-oh harmonic 43.79 115.26 # SOURCE4 740 1.3004 - angle_coeff @angle:o-p5-os harmonic 44.01 116.09 # SOURCE3 35 3.2062 - angle_coeff @angle:o-p5-p2 harmonic 46.23 114.60 # SOURCE3 1 - angle_coeff @angle:o-p5-p3 harmonic 45.38 115.48 # SOURCE3 9 2.1084 - angle_coeff @angle:o-p5-p4 harmonic 45.07 114.66 # SOURCE3 1 - angle_coeff @angle:o-p5-p5 harmonic 49.11 113.44 # SOURCE3 1 - angle_coeff @angle:o-p5-s4 harmonic 39.61 110.23 # SOURCE3 1 - angle_coeff @angle:o-p5-s6 harmonic 39.34 111.75 # SOURCE3 1 - angle_coeff @angle:o-p5-s harmonic 40.46 116.94 # SOURCE3 3 2.9506 - angle_coeff @angle:o-p5-sh harmonic 38.14 114.56 # SOURCE3 3 1.7645 - angle_coeff @angle:os-p5-os harmonic 45.37 101.77 # SOURCE4 243 2.0816 - angle_coeff @angle:os-p5-p3 harmonic 47.66 103.67 # SOURCE3 2 0.0000 - angle_coeff @angle:os-p5-p5 harmonic 50.58 104.48 # SOURCE3 1 - angle_coeff @angle:os-p5-s4 harmonic 40.57 102.52 # SOURCE3 1 - angle_coeff @angle:os-p5-s6 harmonic 40.69 101.89 # SOURCE3 1 - angle_coeff @angle:o-p5-ss harmonic 37.95 112.46 # SOURCE3 6 2.7392 - angle_coeff @angle:os-p5-s harmonic 39.69 117.28 # SOURCE4 74 0.7542 - angle_coeff @angle:os-p5-sh harmonic 39.51 104.59 # SOURCE3 2 0.0000 - angle_coeff @angle:os-p5-ss harmonic 39.36 102.65 # SOURCE4 25 1.8093 - angle_coeff @angle:p2-p5-p2 harmonic 57.39 107.14 # SOURCE3 1 - angle_coeff @angle:p3-p5-p3 harmonic 57.04 105.23 # SOURCE3 3 5.1024 - angle_coeff @angle:p4-p5-p4 harmonic 57.42 101.62 # SOURCE3 1 - angle_coeff @angle:p5-p5-p5 harmonic 59.38 112.72 # SOURCE3 1 - angle_coeff @angle:s6-p5-s6 harmonic 38.64 105.18 # SOURCE3 1 - angle_coeff @angle:sh-p5-sh harmonic 37.97 104.56 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-p5-ss harmonic 37.22 107.13 # SOURCE3 1 - angle_coeff @angle:s-p5-s harmonic 39.37 114.13 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-p5-ss harmonic 36.51 109.61 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-pc-n harmonic 42.75 90.80 # SOURCE3 3 2.3423 - angle_coeff @angle:cd-pc-na harmonic 43.00 90.18 # SOURCE3 81 2.7619 - angle_coeff @angle:cc-pd-n harmonic 42.75 90.80 # SOURCE3 3 same_as_cd-pc-n - angle_coeff @angle:cc-pd-na harmonic 43.00 90.18 # SOURCE3 81 same_as_cd-pc-na - angle_coeff @angle:c2-pe-ca harmonic 38.84 101.44 # SOURCE3 3 0.7177 - angle_coeff @angle:c2-pe-ce harmonic 38.68 103.01 # SOURCE3 4 1.4470 - angle_coeff @angle:c2-pe-cg harmonic 40.85 104.03 # SOURCE3 3 3.8740 - angle_coeff @angle:c2-pe-n2 harmonic 44.94 94.14 # SOURCE3 1 - angle_coeff @angle:c2-pe-ne harmonic 41.85 98.70 # SOURCE3 12 5.3383 - angle_coeff @angle:c2-pe-o harmonic 41.06 115.16 # SOURCE3 2 0.0149 - angle_coeff @angle:c2-pe-p2 harmonic 50.94 107.82 # SOURCE3 1 - angle_coeff @angle:c2-pe-pe harmonic 48.17 102.99 # SOURCE3 9 8.2860 - angle_coeff @angle:c2-pe-px harmonic 51.11 97.37 # SOURCE3 4 0.6655 - angle_coeff @angle:c2-pe-py harmonic 50.92 96.71 # SOURCE3 4 1.2755 - angle_coeff @angle:c2-pe-s harmonic 41.06 111.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-pe-sx harmonic 38.51 95.11 # SOURCE3 4 0.2676 - angle_coeff @angle:c2-pe-sy harmonic 37.78 95.56 # SOURCE3 2 0.0462 - angle_coeff @angle:ca-pe-n2 harmonic 40.97 102.03 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-pe-o harmonic 40.40 106.88 # SOURCE3 2 0.0018 - angle_coeff @angle:ca-pe-p2 harmonic 50.96 100.79 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-pe-pf harmonic 48.44 99.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-pe-s harmonic 40.07 107.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c-pe-c2 harmonic 38.58 97.30 # SOURCE3 3 0.0335 - angle_coeff @angle:ce-pe-n2 harmonic 41.45 100.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-o harmonic 40.47 107.44 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-p2 harmonic 51.42 99.56 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-pe-s harmonic 40.65 105.54 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-n2 harmonic 44.31 101.79 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-o harmonic 43.57 107.62 # SOURCE3 1 0.0000 - angle_coeff @angle:cg-pe-p2 harmonic 52.47 104.68 # SOURCE3 2 5.1435 - angle_coeff @angle:cg-pe-s harmonic 42.30 108.60 # SOURCE3 4 2.6981 - angle_coeff @angle:n2-pe-n2 harmonic 45.26 108.14 # SOURCE3 1 - angle_coeff @angle:n2-pe-ne harmonic 42.89 106.80 # SOURCE3 6 4.5981 - angle_coeff @angle:n2-pe-o harmonic 44.34 115.39 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-p2 harmonic 52.85 111.60 # SOURCE3 1 - angle_coeff @angle:n2-pe-pe harmonic 48.70 109.40 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-px harmonic 50.28 110.30 # SOURCE3 3 6.0548 - angle_coeff @angle:n2-pe-py harmonic 54.11 93.68 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-s harmonic 42.94 114.84 # SOURCE3 3 3.6512 - angle_coeff @angle:n2-pe-sx harmonic 39.42 97.83 # SOURCE3 1 0.0000 - angle_coeff @angle:n2-pe-sy harmonic 38.61 98.14 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-pe-o harmonic 42.65 110.24 # SOURCE3 3 3.8478 - angle_coeff @angle:ne-pe-p2 harmonic 52.77 104.48 # SOURCE3 2 7.1207 - angle_coeff @angle:ne-pe-s harmonic 42.21 109.19 # SOURCE3 5 3.6708 - angle_coeff @angle:o-pe-o harmonic 44.01 119.96 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-p2 harmonic 52.71 114.23 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-pe harmonic 42.47 145.96 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-px harmonic 52.10 104.37 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-py harmonic 51.64 104.49 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-s harmonic 42.89 117.42 # SOURCE3 2 0.0426 - angle_coeff @angle:o-pe-sx harmonic 38.02 106.59 # SOURCE3 1 0.0000 - angle_coeff @angle:o-pe-sy harmonic 37.56 105.04 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-pe harmonic 65.58 98.24 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-px harmonic 64.12 108.28 # SOURCE3 2 6.2959 - angle_coeff @angle:p2-pe-py harmonic 62.99 110.87 # SOURCE3 3 8.1645 - angle_coeff @angle:p2-pe-s harmonic 53.42 111.28 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-sx harmonic 51.26 95.73 # SOURCE3 1 0.0000 - angle_coeff @angle:p2-pe-sy harmonic 50.47 95.95 # SOURCE3 1 0.0000 - angle_coeff @angle:pe-pe-s harmonic 50.40 107.91 # SOURCE3 2 1.5577 - angle_coeff @angle:px-pe-s harmonic 51.97 107.62 # SOURCE3 2 3.7266 - angle_coeff @angle:py-pe-s harmonic 51.36 108.73 # SOURCE3 3 5.3201 - angle_coeff @angle:s-pe-s harmonic 34.43 178.44 # SOURCE3 1 0.0000 - angle_coeff @angle:s-pe-sx harmonic 38.72 108.32 # SOURCE3 2 3.0318 - angle_coeff @angle:s-pe-sy harmonic 38.35 106.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-pf-ca harmonic 38.84 101.44 # SOURCE3 3 same_as_c2-pe-ca - angle_coeff @angle:c2-pf-cf harmonic 38.68 103.01 # SOURCE3 4 same_as_c2-pe-ce - angle_coeff @angle:c2-pf-ch harmonic 40.85 104.03 # SOURCE3 3 same_as_c2-pe-cg - angle_coeff @angle:c2-pf-n2 harmonic 44.94 94.14 # SOURCE3 1 same_as_c2-pe-n2 - angle_coeff @angle:c2-pf-nf harmonic 41.85 98.70 # SOURCE3 12 same_as_c2-pe-ne - angle_coeff @angle:c2-pf-o harmonic 41.06 115.16 # SOURCE3 2 same_as_c2-pe-o - angle_coeff @angle:c2-pf-p2 harmonic 50.94 107.82 # SOURCE3 1 same_as_c2-pe-p2 - angle_coeff @angle:c2-pf-pf harmonic 48.17 102.99 # SOURCE3 9 same_as_c2-pe-pe - angle_coeff @angle:c2-pf-px harmonic 51.11 97.37 # SOURCE3 4 same_as_c2-pe-px - angle_coeff @angle:c2-pf-py harmonic 50.92 96.71 # SOURCE3 4 same_as_c2-pe-py - angle_coeff @angle:c2-pf-s harmonic 41.06 111.16 # SOURCE3 2 same_as_c2-pe-s - angle_coeff @angle:c2-pf-sx harmonic 38.51 95.11 # SOURCE3 4 same_as_c2-pe-sx - angle_coeff @angle:c2-pf-sy harmonic 37.78 95.56 # SOURCE3 2 same_as_c2-pe-sy - angle_coeff @angle:ca-pf-n2 harmonic 40.97 102.03 # SOURCE3 1 same_as_ca-pe-n2 - angle_coeff @angle:ca-pf-o harmonic 40.40 106.88 # SOURCE3 2 same_as_ca-pe-o - angle_coeff @angle:ca-pf-p2 harmonic 50.96 100.79 # SOURCE3 1 same_as_ca-pe-p2 - angle_coeff @angle:ca-pf-pe harmonic 48.44 99.70 # SOURCE3 2 0.0000 - angle_coeff @angle:ca-pf-s harmonic 40.07 107.93 # SOURCE3 1 same_as_ca-pe-s - angle_coeff @angle:c-pf-c2 harmonic 38.58 97.30 # SOURCE3 3 same_as_c-pe-c2 - angle_coeff @angle:cf-pf-n2 harmonic 41.45 100.55 # SOURCE3 1 same_as_ce-pe-n2 - angle_coeff @angle:cf-pf-o harmonic 40.47 107.44 # SOURCE3 1 same_as_ce-pe-o - angle_coeff @angle:cf-pf-p2 harmonic 51.42 99.56 # SOURCE3 1 same_as_ce-pe-p2 - angle_coeff @angle:cf-pf-s harmonic 40.65 105.54 # SOURCE3 1 same_as_ce-pe-s - angle_coeff @angle:ch-pf-n2 harmonic 44.31 101.79 # SOURCE3 1 same_as_cg-pe-n2 - angle_coeff @angle:ch-pf-o harmonic 43.57 107.62 # SOURCE3 1 same_as_cg-pe-o - angle_coeff @angle:ch-pf-p2 harmonic 52.47 104.68 # SOURCE3 2 same_as_cg-pe-p2 - angle_coeff @angle:ch-pf-s harmonic 42.30 108.60 # SOURCE3 4 same_as_cg-pe-s - angle_coeff @angle:n2-pf-n2 harmonic 45.26 108.14 # SOURCE3 1 same_as_n2-pe-n2 - angle_coeff @angle:n2-pf-nf harmonic 42.89 106.80 # SOURCE3 6 same_as_n2-pe-ne - angle_coeff @angle:n2-pf-o harmonic 44.34 115.39 # SOURCE3 1 same_as_n2-pe-o - angle_coeff @angle:n2-pf-p2 harmonic 52.85 111.60 # SOURCE3 1 same_as_n2-pe-p2 - angle_coeff @angle:n2-pf-pf harmonic 48.70 109.40 # SOURCE3 1 same_as_n2-pe-pe - angle_coeff @angle:n2-pf-px harmonic 50.28 110.30 # SOURCE3 3 same_as_n2-pe-px - angle_coeff @angle:n2-pf-py harmonic 54.11 93.68 # SOURCE3 1 same_as_n2-pe-py - angle_coeff @angle:n2-pf-s harmonic 42.94 114.84 # SOURCE3 3 same_as_n2-pe-s - angle_coeff @angle:n2-pf-sx harmonic 39.42 97.83 # SOURCE3 1 same_as_n2-pe-sx - angle_coeff @angle:n2-pf-sy harmonic 38.61 98.14 # SOURCE3 1 same_as_n2-pe-sy - angle_coeff @angle:nf-pf-o harmonic 42.65 110.24 # SOURCE3 3 same_as_ne-pe-o - angle_coeff @angle:nf-pf-p2 harmonic 52.77 104.48 # SOURCE3 2 same_as_ne-pe-p2 - angle_coeff @angle:nf-pf-s harmonic 42.21 109.19 # SOURCE3 5 same_as_ne-pe-s - angle_coeff @angle:o-pf-o harmonic 44.01 119.96 # SOURCE3 1 same_as_o-pe-o - angle_coeff @angle:o-pf-p2 harmonic 52.71 114.23 # SOURCE3 1 same_as_o-pe-p2 - angle_coeff @angle:o-pf-pf harmonic 42.47 145.96 # SOURCE3 1 same_as_o-pe-pe - angle_coeff @angle:o-pf-px harmonic 52.10 104.37 # SOURCE3 1 same_as_o-pe-px - angle_coeff @angle:o-pf-py harmonic 51.64 104.49 # SOURCE3 1 same_as_o-pe-py - angle_coeff @angle:o-pf-s harmonic 42.89 117.42 # SOURCE3 2 same_as_o-pe-s - angle_coeff @angle:o-pf-sx harmonic 38.02 106.59 # SOURCE3 1 same_as_o-pe-sx - angle_coeff @angle:o-pf-sy harmonic 37.56 105.04 # SOURCE3 1 same_as_o-pe-sy - angle_coeff @angle:p2-pf-pf harmonic 65.58 98.24 # SOURCE3 1 same_as_p2-pe-pe - angle_coeff @angle:p2-pf-px harmonic 64.12 108.28 # SOURCE3 2 same_as_p2-pe-px - angle_coeff @angle:p2-pf-py harmonic 62.99 110.87 # SOURCE3 3 same_as_p2-pe-py - angle_coeff @angle:p2-pf-s harmonic 53.42 111.28 # SOURCE3 1 same_as_p2-pe-s - angle_coeff @angle:p2-pf-sx harmonic 51.26 95.73 # SOURCE3 1 same_as_p2-pe-sx - angle_coeff @angle:p2-pf-sy harmonic 50.47 95.95 # SOURCE3 1 same_as_p2-pe-sy - angle_coeff @angle:pf-pf-s harmonic 50.40 107.91 # SOURCE3 2 same_as_pe-pe-s - angle_coeff @angle:px-pf-s harmonic 51.97 107.62 # SOURCE3 2 same_as_px-pe-s - angle_coeff @angle:py-pf-s harmonic 51.36 108.73 # SOURCE3 3 same_as_py-pe-s - angle_coeff @angle:s-pf-s harmonic 34.43 178.44 # SOURCE3 1 same_as_s-pe-s - angle_coeff @angle:s-pf-sx harmonic 38.72 108.32 # SOURCE3 2 same_as_s-pe-sx - angle_coeff @angle:s-pf-sy harmonic 38.35 106.93 # SOURCE3 1 same_as_s-pe-sy - angle_coeff @angle:c3-px-ca harmonic 36.97 104.79 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-px-ce harmonic 37.00 104.86 # SOURCE3 4 0.6354 - angle_coeff @angle:c3-px-cf harmonic 37.00 104.86 # SOURCE3 4 same_as_c3-px-ce - angle_coeff @angle:c3-px-ne harmonic 39.55 102.46 # SOURCE3 7 1.8685 - angle_coeff @angle:c3-px-nf harmonic 39.55 102.46 # SOURCE3 7 same_as_c3-px-ne - angle_coeff @angle:c3-px-o harmonic 39.39 113.68 # SOURCE3 28 4.8990 - angle_coeff @angle:c3-px-pe harmonic 47.82 105.73 # SOURCE3 10 4.4059 - angle_coeff @angle:c3-px-pf harmonic 47.82 105.73 # SOURCE3 10 same_as_c3-px-pe - angle_coeff @angle:c3-px-py harmonic 45.50 103.11 # SOURCE3 3 0.8680 - angle_coeff @angle:c3-px-sx harmonic 36.06 99.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-px-sy harmonic 35.30 103.41 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-px-ca harmonic 37.08 104.15 # SOURCE3 2 3.6168 - angle_coeff @angle:ca-px-o harmonic 40.49 107.50 # SOURCE3 5 5.7355 - angle_coeff @angle:c-px-c3 harmonic 36.70 101.72 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-px-ce harmonic 37.15 104.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-px-o harmonic 39.42 113.79 # SOURCE3 6 0.3877 - angle_coeff @angle:cf-px-cf harmonic 37.15 104.21 # SOURCE3 1 same_as_ce-px-ce - angle_coeff @angle:cf-px-o harmonic 39.42 113.79 # SOURCE3 6 same_as_ce-px-o - angle_coeff @angle:c-px-o harmonic 37.98 114.47 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-px-ne harmonic 41.92 103.22 # SOURCE3 2 0.6807 - angle_coeff @angle:ne-px-o harmonic 42.27 114.13 # SOURCE3 11 8.9737 - angle_coeff @angle:nf-px-nf harmonic 41.92 103.22 # SOURCE3 2 same_as_ne-px-ne - angle_coeff @angle:nf-px-o harmonic 42.27 114.13 # SOURCE3 11 same_as_ne-px-o - angle_coeff @angle:o-px-pe harmonic 49.41 116.50 # SOURCE3 12 8.2925 - angle_coeff @angle:o-px-pf harmonic 49.41 116.50 # SOURCE3 12 same_as_o-px-pe - angle_coeff @angle:o-px-py harmonic 45.90 114.20 # SOURCE3 5 1.7165 - angle_coeff @angle:o-px-sx harmonic 35.81 112.81 # SOURCE3 3 0.8799 - angle_coeff @angle:o-px-sy harmonic 35.59 113.54 # SOURCE3 3 0.5010 - angle_coeff @angle:pe-px-pe harmonic 61.38 110.71 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-px-pf harmonic 61.38 110.71 # SOURCE3 1 same_as_pe-px-pe - angle_coeff @angle:py-px-py harmonic 56.72 107.78 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-px-sx harmonic 36.76 96.24 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-px-sy harmonic 35.53 102.36 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-py-n4 harmonic 37.34 103.83 # SOURCE3 4 0.0000 - angle_coeff @angle:c3-py-na harmonic 38.76 106.89 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-o harmonic 38.95 117.87 # SOURCE3 13 2.3554 - angle_coeff @angle:c3-py-oh harmonic 41.22 100.16 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-os harmonic 40.15 105.39 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-py-px harmonic 44.89 106.27 # SOURCE3 2 0.0000 - angle_coeff @angle:c3-py-py harmonic 43.54 113.97 # SOURCE3 10 1.6346 - angle_coeff @angle:c3-py-sx harmonic 34.74 106.36 # SOURCE3 4 0.0000 - angle_coeff @angle:ca-py-ca harmonic 36.99 107.55 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-py-o harmonic 39.82 113.98 # SOURCE3 3 0.5309 - angle_coeff @angle:ca-py-oh harmonic 40.90 102.68 # SOURCE4 5 1.2945 - angle_coeff @angle:ca-py-os harmonic 40.66 103.75 # SOURCE3 2 0.0000 - angle_coeff @angle:c-py-c3 harmonic 35.71 110.36 # SOURCE3 1 0.0000 - angle_coeff @angle:c-py-c harmonic 36.23 104.20 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-py-ce harmonic 37.29 106.54 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-py-o harmonic 40.24 112.16 # SOURCE3 5 3.2594 - angle_coeff @angle:ce-py-oh harmonic 40.58 104.77 # SOURCE3 6 2.1852 - angle_coeff @angle:ce-py-os harmonic 40.82 103.34 # SOURCE3 2 0.0000 - angle_coeff @angle:cf-py-cf harmonic 37.29 106.54 # SOURCE3 1 same_as_ce-py-ce - angle_coeff @angle:cf-py-o harmonic 40.24 112.16 # SOURCE3 5 same_as_ce-py-o - angle_coeff @angle:cf-py-oh harmonic 40.58 104.77 # SOURCE3 6 same_as_ce-py-oh - angle_coeff @angle:cf-py-os harmonic 40.82 103.34 # SOURCE3 2 same_as_ce-py-os - angle_coeff @angle:c-py-o harmonic 38.52 115.25 # SOURCE3 6 2.6519 - angle_coeff @angle:c-py-oh harmonic 40.03 102.14 # SOURCE3 6 1.0654 - angle_coeff @angle:c-py-os harmonic 41.32 95.74 # SOURCE3 3 9.0999 - angle_coeff @angle:n3-py-ne harmonic 41.93 108.44 # SOURCE4 12 0.9498 - angle_coeff @angle:n4-py-o harmonic 38.83 115.58 # SOURCE3 4 0.0000 - angle_coeff @angle:n4-py-py harmonic 63.24 55.10 # SOURCE3 4 0.0000 - angle_coeff @angle:na-py-o harmonic 40.78 122.40 # SOURCE3 2 0.0000 - angle_coeff @angle:na-py-py harmonic 67.66 50.88 # SOURCE3 2 0.0000 - angle_coeff @angle:ne-py-ne harmonic 43.51 106.29 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-py-o harmonic 44.00 113.21 # SOURCE3 15 3.8894 - angle_coeff @angle:ne-py-oh harmonic 44.13 104.70 # SOURCE3 26 2.7513 - angle_coeff @angle:ne-py-os harmonic 44.80 101.33 # SOURCE3 2 0.0000 - angle_coeff @angle:nf-py-nf harmonic 43.51 106.29 # SOURCE3 1 same_as_ne-py-ne - angle_coeff @angle:nf-py-o harmonic 44.00 113.21 # SOURCE3 15 same_as_ne-py-o - angle_coeff @angle:nf-py-oh harmonic 44.13 104.70 # SOURCE3 26 same_as_ne-py-oh - angle_coeff @angle:nf-py-os harmonic 44.80 101.33 # SOURCE3 2 same_as_ne-py-os - angle_coeff @angle:oh-py-oh harmonic 45.06 101.78 # SOURCE3 35 2.2937 - angle_coeff @angle:oh-py-pe harmonic 50.99 104.84 # SOURCE3 22 2.0337 - angle_coeff @angle:oh-py-pf harmonic 50.99 104.84 # SOURCE3 22 same_as_oh-py-pe - angle_coeff @angle:oh-py-px harmonic 47.75 104.30 # SOURCE3 8 1.2772 - angle_coeff @angle:oh-py-py harmonic 48.91 100.45 # SOURCE3 6 0.0000 - angle_coeff @angle:oh-py-sx harmonic 37.44 100.94 # SOURCE3 4 0.0000 - angle_coeff @angle:oh-py-sy harmonic 38.51 101.47 # SOURCE3 6 0.2490 - angle_coeff @angle:o-py-oh harmonic 43.74 116.14 # SOURCE3 79 2.1455 - angle_coeff @angle:o-py-os harmonic 43.55 116.79 # SOURCE3 17 1.3534 - angle_coeff @angle:o-py-pe harmonic 49.46 114.56 # SOURCE3 12 3.6114 - angle_coeff @angle:o-py-pf harmonic 49.46 114.56 # SOURCE3 12 same_as_o-py-pe - angle_coeff @angle:o-py-px harmonic 46.50 111.37 # SOURCE3 5 0.3803 - angle_coeff @angle:o-py-py harmonic 44.97 120.43 # SOURCE3 16 6.0629 - angle_coeff @angle:os-py-os harmonic 45.06 101.25 # SOURCE3 8 2.0860 - angle_coeff @angle:os-py-py harmonic 47.94 104.48 # SOURCE3 4 0.0000 - angle_coeff @angle:os-py-sx harmonic 36.90 103.86 # SOURCE3 2 0.0000 - angle_coeff @angle:os-py-sy harmonic 38.37 102.12 # SOURCE3 2 0.0000 - angle_coeff @angle:o-py-sx harmonic 34.68 118.56 # SOURCE3 7 6.2976 - angle_coeff @angle:o-py-sy harmonic 36.96 111.71 # SOURCE3 5 1.1937 - angle_coeff @angle:pe-py-pe harmonic 61.78 107.14 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-py-pf harmonic 61.78 107.14 # SOURCE3 1 same_as_pe-py-pe - angle_coeff @angle:py-py-py harmonic 55.80 112.70 # SOURCE3 1 0.0000 - angle_coeff @angle:py-py-sx harmonic 58.65 61.54 # SOURCE3 4 0.0000 - angle_coeff @angle:sy-py-sy harmonic 36.13 105.17 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s2-o harmonic 65.76 117.25 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-s2-n2 harmonic 68.67 110.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-s2-o harmonic 66.18 114.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-s2-n1 harmonic 53.42 117.70 # SOURCE2 1 0.0000 - angle_coeff @angle:f-s2-n1 harmonic 66.15 116.90 # SOURCE2 1 0.0000 - angle_coeff @angle:n1-s2-o harmonic 73.05 108.46 # HF/6-31G* 1 - angle_coeff @angle:n2-s2-o harmonic 67.93 121.20 # SOURCE2 2 0.8000 - angle_coeff @angle:o-s2-o harmonic 67.99 116.17 # SOURCE3 1 0.0000 - angle_coeff @angle:o-s2-s harmonic 63.79 118.30 # SOURCE2 1 0.0000 - angle_coeff @angle:s-s2-s harmonic 63.50 115.04 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s4-br harmonic 64.61 98.02 # SOURCE3 1 - angle_coeff @angle:br-s4-c3 harmonic 62.19 92.98 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s4-o harmonic 59.20 112.07 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s4-c1 harmonic 65.35 93.55 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s4-o harmonic 65.98 110.36 # SOURCE3 2 0.0000 - angle_coeff @angle:c2-s4-c2 harmonic 62.00 102.29 # SOURCE3 1 - angle_coeff @angle:c2-s4-c3 harmonic 63.48 94.95 # SOURCE3 1 - angle_coeff @angle:c2-s4-o harmonic 66.61 107.09 # SOURCE3 1 - angle_coeff @angle:c3-s4-c3 harmonic 62.07 96.82 # SOURCE3 11 1.5580 - angle_coeff @angle:c3-s4-ca harmonic 62.99 95.00 # SOURCE3 1 - angle_coeff @angle:c3-s4-f harmonic 66.32 91.70 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-hs harmonic 46.55 90.60 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-i harmonic 52.86 90.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-n2 harmonic 69.07 90.59 # SOURCE3 1 - angle_coeff @angle:c3-s4-n3 harmonic 65.18 94.49 # SOURCE3 4 1.5570 - angle_coeff @angle:c3-s4-n harmonic 64.28 96.07 # SOURCE3 4 1.0354 - angle_coeff @angle:c3-s4-n4 harmonic 61.99 92.47 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-na harmonic 65.11 93.07 # SOURCE3 10 1.8813 - angle_coeff @angle:c3-s4-nh harmonic 64.51 97.08 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-no harmonic 62.53 89.53 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-o harmonic 65.63 106.21 # SOURCE3 60 2.0426 - angle_coeff @angle:c3-s4-oh harmonic 68.22 90.25 # SOURCE4 8 0.3023 - angle_coeff @angle:c3-s4-os harmonic 68.23 90.06 # SOURCE3 4 0.4484 - angle_coeff @angle:c3-s4-p2 harmonic 76.43 94.37 # SOURCE3 1 - angle_coeff @angle:c3-s4-p3 harmonic 78.19 96.54 # SOURCE3 4 1.3634 - angle_coeff @angle:c3-s4-p4 harmonic 73.69 97.40 # SOURCE3 1 - angle_coeff @angle:c3-s4-p5 harmonic 78.32 99.18 # SOURCE3 1 - angle_coeff @angle:c3-s4-s4 harmonic 64.31 89.50 # SOURCE3 1 - angle_coeff @angle:c3-s4-s harmonic 61.31 98.72 # SOURCE3 2 0.0185 - angle_coeff @angle:c3-s4-s6 harmonic 61.62 97.48 # SOURCE3 1 - angle_coeff @angle:c3-s4-sh harmonic 60.74 94.66 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s4-ss harmonic 60.58 95.31 # SOURCE3 3 1.4101 - angle_coeff @angle:ca-s4-ca harmonic 63.26 95.21 # SOURCE3 1 - angle_coeff @angle:ca-s4-o harmonic 66.01 106.63 # SOURCE3 1 - angle_coeff @angle:c-s4-c3 harmonic 61.53 95.07 # SOURCE3 1 - angle_coeff @angle:c-s4-c harmonic 63.34 86.83 # SOURCE3 1 - angle_coeff @angle:cl-s4-cl harmonic 53.89 97.68 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-s4-o harmonic 58.13 108.34 # SOURCE3 2 0.0000 - angle_coeff @angle:c-s4-o harmonic 63.97 106.17 # SOURCE3 1 - angle_coeff @angle:cx-s4-cx harmonic 86.71 48.80 # SOURCE2 1 0.0000 - angle_coeff @angle:cx-s4-o harmonic 64.10 110.00 # SOURCE2 1 0.0000 - angle_coeff @angle:f-s4-f harmonic 69.99 92.71 # SOURCE2 3 0.1490 - angle_coeff @angle:f-s4-o harmonic 70.11 106.81 # SOURCE2 2 0.0100 - angle_coeff @angle:f-s4-s harmonic 59.78 107.50 # SOURCE2 1 0.0000 - angle_coeff @angle:hs-s4-hs harmonic 37.79 87.00 # SOURCE3 2 0.0202 - angle_coeff @angle:hs-s4-n1 harmonic 51.22 90.51 # HF/6-31G* 1 - angle_coeff @angle:hs-s4-o harmonic 49.80 110.27 # SOURCE3 5 0.1908 - angle_coeff @angle:i-s4-i harmonic 54.45 97.29 # SOURCE3 1 - angle_coeff @angle:i-s4-o harmonic 47.32 113.91 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-s4-n1 harmonic 72.41 94.02 # HF/6-31G* 1 - angle_coeff @angle:n1-s4-o harmonic 70.24 110.09 # HF/6-31G* 1 - angle_coeff @angle:n2-s4-n2 harmonic 75.77 90.17 # SOURCE3 1 - angle_coeff @angle:n2-s4-o harmonic 72.12 107.57 # SOURCE3 1 - angle_coeff @angle:n3-s4-n3 harmonic 68.89 91.19 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-s4-o harmonic 67.59 109.07 # SOURCE3 6 2.3605 - angle_coeff @angle:n4-s4-n4 harmonic 60.39 94.61 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-s4-o harmonic 63.17 104.91 # SOURCE3 3 0.4370 - angle_coeff @angle:na-s4-na harmonic 63.63 103.10 # SOURCE3 1 - angle_coeff @angle:na-s4-o harmonic 66.52 109.75 # SOURCE3 10 2.6919 - angle_coeff @angle:nh-s4-nh harmonic 68.96 92.24 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-s4-o harmonic 68.40 107.54 # SOURCE3 3 0.0401 - angle_coeff @angle:n-s4-n harmonic 68.03 91.30 # SOURCE3 1 - angle_coeff @angle:n-s4-o harmonic 68.09 105.70 # SOURCE3 4 1.6857 - angle_coeff @angle:no-s4-no harmonic 63.55 83.40 # SOURCE3 1 0.0000 - angle_coeff @angle:no-s4-o harmonic 62.93 103.58 # SOURCE3 3 1.5109 - angle_coeff @angle:oh-s4-oh harmonic 69.00 100.34 # SOURCE3 1 - angle_coeff @angle:o-s4-o harmonic 74.43 110.61 # SOURCE3 5 3.6413 - angle_coeff @angle:o-s4-oh harmonic 69.42 110.13 # SOURCE4 10 0.5760 - angle_coeff @angle:o-s4-os harmonic 69.67 109.02 # SOURCE3 8 1.5005 - angle_coeff @angle:o-s4-p2 harmonic 76.18 106.77 # SOURCE3 1 - angle_coeff @angle:o-s4-p3 harmonic 79.76 106.51 # SOURCE3 8 4.0943 - angle_coeff @angle:o-s4-p4 harmonic 75.38 103.36 # SOURCE3 1 - angle_coeff @angle:o-s4-p5 harmonic 85.32 96.95 # SOURCE3 1 - angle_coeff @angle:o-s4-s4 harmonic 63.80 104.55 # SOURCE3 1 - angle_coeff @angle:o-s4-s harmonic 61.69 112.22 # SOURCE3 4 2.8682 - angle_coeff @angle:o-s4-s6 harmonic 64.33 102.84 # SOURCE3 1 - angle_coeff @angle:o-s4-sh harmonic 60.56 107.51 # SOURCE3 3 0.7511 - angle_coeff @angle:os-s4-os harmonic 71.26 93.68 # SOURCE3 2 2.4166 - angle_coeff @angle:o-s4-ss harmonic 60.06 109.49 # SOURCE3 5 1.8509 - angle_coeff @angle:p2-s4-p2 harmonic 98.20 92.62 # SOURCE3 1 - angle_coeff @angle:p3-s4-p3 harmonic 101.37 95.71 # SOURCE3 2 1.2239 - angle_coeff @angle:p5-s4-p5 harmonic 104.72 93.86 # SOURCE3 1 - angle_coeff @angle:s4-s4-s4 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s4-s4-s6 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s6-s4-s6 harmonic 64.23 93.52 # SOURCE3 1 - angle_coeff @angle:sh-s4-sh harmonic 58.79 102.76 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-s4-ss harmonic 58.85 102.64 # SOURCE3 1 - angle_coeff @angle:s-s4-s harmonic 59.87 108.08 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-s4-ss harmonic 61.05 95.47 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-br harmonic 67.11 101.57 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-c3 harmonic 63.24 98.99 # SOURCE3 1 0.0000 - angle_coeff @angle:br-s6-f harmonic 63.06 100.60 # SOURCE2 1 0.0000 - angle_coeff @angle:br-s6-o harmonic 63.90 107.58 # SOURCE3 6 0.3000 - angle_coeff @angle:c1-s6-c1 harmonic 64.09 99.99 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-s6-o harmonic 68.10 108.23 # SOURCE3 4 0.0000 - angle_coeff @angle:c2-s6-c2 harmonic 61.86 102.75 # SOURCE3 1 - angle_coeff @angle:c2-s6-c3 harmonic 61.23 104.05 # SOURCE3 1 - angle_coeff @angle:c2-s6-o harmonic 67.53 106.58 # SOURCE3 1 - angle_coeff @angle:c3-s6-c3 harmonic 61.35 102.83 # SOURCE3 7 1.2531 - angle_coeff @angle:c3-s6-ca harmonic 61.51 103.17 # SOURCE3 1 - angle_coeff @angle:c3-s6-cy harmonic 62.55 94.57 # SOURCE4 8 0.4183 - angle_coeff @angle:c3-s6-f harmonic 65.73 97.11 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-hs harmonic 44.94 100.62 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-i harmonic 50.82 97.74 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-n2 harmonic 63.42 112.95 # SOURCE4 11 0.7920 - angle_coeff @angle:c3-s6-n3 harmonic 65.71 101.38 # SOURCE4 60 0.9507 - angle_coeff @angle:c3-s6-n harmonic 63.84 102.97 # SOURCE3 4 0.8785 - angle_coeff @angle:c3-s6-n4 harmonic 61.33 99.40 # SOURCE3 3 0.4695 - angle_coeff @angle:c3-s6-na harmonic 63.68 102.81 # SOURCE3 10 3.1256 - angle_coeff @angle:c3-s6-nh harmonic 63.74 104.31 # SOURCE4 34 1.5848 - angle_coeff @angle:c3-s6-no harmonic 60.08 99.57 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-o harmonic 66.59 108.32 # SOURCE3 112 1.8014 - angle_coeff @angle:c3-s6-oh harmonic 67.71 98.60 # SOURCE4 42 0.8366 - angle_coeff @angle:c3-s6-os harmonic 68.68 96.32 # SOURCE4 30 0.4539 - angle_coeff @angle:c3-s6-p2 harmonic 72.54 106.47 # SOURCE3 1 - angle_coeff @angle:c3-s6-p3 harmonic 76.24 103.40 # SOURCE3 3 0.8516 - angle_coeff @angle:c3-s6-p4 harmonic 71.10 104.12 # SOURCE3 1 - angle_coeff @angle:c3-s6-p5 harmonic 77.16 103.46 # SOURCE3 1 - angle_coeff @angle:c3-s6-s4 harmonic 61.78 98.10 # SOURCE3 1 - angle_coeff @angle:c3-s6-s harmonic 60.70 104.50 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-s6 harmonic 60.60 101.95 # SOURCE3 1 - angle_coeff @angle:c3-s6-sh harmonic 60.07 101.84 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-s6-ss harmonic 59.68 102.47 # SOURCE3 3 1.7451 - angle_coeff @angle:ca-s6-ca harmonic 61.80 103.08 # SOURCE3 1 - angle_coeff @angle:ca-s6-o harmonic 68.37 104.07 # SOURCE4 59 0.5636 - angle_coeff @angle:c-s6-c3 harmonic 60.12 101.24 # SOURCE3 1 - angle_coeff @angle:c-s6-c harmonic 59.07 99.82 # SOURCE3 1 - angle_coeff @angle:cc-s6-o harmonic 65.29 103.63 # SOURCE4 9 0.5934 - angle_coeff @angle:cl-s6-cl harmonic 52.93 101.25 # SOURCE3 1 0.0000 - angle_coeff @angle:cl-s6-f harmonic 57.88 99.00 # SOURCE2 1 0.0000 - angle_coeff @angle:cl-s6-o harmonic 58.51 107.66 # SOURCE3 4 0.0000 - angle_coeff @angle:c-s6-o harmonic 63.97 107.97 # SOURCE3 1 - angle_coeff @angle:c-s6-os harmonic 64.36 102.12 # SOURCE3 1 - angle_coeff @angle:cx-s6-cx harmonic 86.21 54.70 # SOURCE2 1 0.0000 - angle_coeff @angle:cy-s6-o harmonic 63.83 110.22 # SOURCE4 20 1.1009 - angle_coeff @angle:f-s6-f harmonic 70.81 94.70 # SOURCE2 3 0.9899 - angle_coeff @angle:f-s6-o harmonic 72.38 106.48 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-s6-hs harmonic 35.84 99.02 # SOURCE3 2 0.0595 - angle_coeff @angle:hs-s6-n1 harmonic 54.71 97.27 # HF/6-31G* 1 - angle_coeff @angle:hs-s6-o harmonic 51.91 107.60 # SOURCE3 10 0.0343 - angle_coeff @angle:i-s6-i harmonic 53.90 99.25 # SOURCE3 1 - angle_coeff @angle:i-s6-o harmonic 47.73 109.74 # SOURCE3 2 0.0000 - angle_coeff @angle:n1-s6-n1 harmonic 83.71 95.52 # HF/6-31G* 1 - angle_coeff @angle:n1-s6-o harmonic 78.79 107.52 # HF/6-31G* 1 - angle_coeff @angle:n2-s6-n2 harmonic 75.20 98.61 # SOURCE3 1 - angle_coeff @angle:n2-s6-o harmonic 72.08 116.41 # SOURCE3 3 5.0830 - angle_coeff @angle:n2-s6-oh harmonic 71.75 106.96 # SOURCE3 2 0.0000 - angle_coeff @angle:n2-s6-os harmonic 73.30 103.25 # SOURCE3 1 - angle_coeff @angle:n3-s6-n3 harmonic 71.49 98.57 # SOURCE4 7 0.2690 - angle_coeff @angle:n3-s6-o harmonic 72.90 106.80 # SOURCE3 14 1.7908 - angle_coeff @angle:n3-s6-os harmonic 72.84 99.26 # SOURCE4 8 0.5141 - angle_coeff @angle:n4-s6-n4 harmonic 59.97 101.85 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-s6-o harmonic 65.83 102.92 # SOURCE3 10 1.5434 - angle_coeff @angle:na-s6-na harmonic 67.74 98.04 # SOURCE3 1 - angle_coeff @angle:na-s6-o harmonic 70.46 105.67 # SOURCE3 20 0.8019 - angle_coeff @angle:nh-s6-nh harmonic 70.22 94.56 # SOURCE3 1 0.0000 - angle_coeff @angle:nh-s6-o harmonic 70.23 109.12 # SOURCE3 6 0.9556 - angle_coeff @angle:n-s6-n harmonic 66.18 104.16 # SOURCE3 1 - angle_coeff @angle:n-s6-o harmonic 70.74 105.91 # SOURCE3 8 0.2953 - angle_coeff @angle:no-s6-no harmonic 61.24 91.63 # SOURCE3 1 0.0000 - angle_coeff @angle:no-s6-o harmonic 62.67 107.43 # SOURCE3 6 1.5494 - angle_coeff @angle:n-s6-os harmonic 70.81 99.23 # SOURCE4 5 0.9794 - angle_coeff @angle:oh-s6-oh harmonic 73.67 100.34 # SOURCE3 6 0.0076 - angle_coeff @angle:oh-s6-os harmonic 75.33 96.62 # SOURCE4 26 0.6688 - angle_coeff @angle:oh-s6-p2 harmonic 75.13 109.67 # SOURCE3 2 0.0000 - angle_coeff @angle:o-s6-o harmonic 74.58 119.73 # SOURCE4 324 2.0530 - angle_coeff @angle:o-s6-oh harmonic 74.13 108.21 # SOURCE3 18 0.7437 - angle_coeff @angle:o-s6-os harmonic 74.58 107.84 # SOURCE3 12 0.7025 - angle_coeff @angle:o-s6-p2 harmonic 76.65 106.61 # SOURCE3 1 - angle_coeff @angle:o-s6-p3 harmonic 80.16 107.07 # SOURCE3 22 1.0550 - angle_coeff @angle:o-s6-p4 harmonic 73.92 105.67 # SOURCE3 1 - angle_coeff @angle:o-s6-p5 harmonic 81.69 106.64 # SOURCE3 1 - angle_coeff @angle:o-s6-s4 harmonic 63.02 107.85 # SOURCE3 1 - angle_coeff @angle:o-s6-s harmonic 63.52 110.29 # SOURCE3 6 2.2405 - angle_coeff @angle:o-s6-s6 harmonic 63.55 106.07 # SOURCE3 1 - angle_coeff @angle:o-s6-sh harmonic 62.53 106.81 # SOURCE3 6 0.6292 - angle_coeff @angle:os-s6-os harmonic 74.80 98.70 # SOURCE3 1 0.0000 - angle_coeff @angle:o-s6-ss harmonic 62.06 107.43 # SOURCE3 10 1.1423 - angle_coeff @angle:p3-s6-p3 harmonic 94.93 110.17 # SOURCE3 4 5.3678 - angle_coeff @angle:p5-s6-p5 harmonic 99.25 104.49 # SOURCE3 1 - angle_coeff @angle:s4-s6-s4 harmonic 61.51 101.99 # SOURCE3 1 - angle_coeff @angle:s4-s6-s6 harmonic 65.42 90.17 # SOURCE3 1 - angle_coeff @angle:s6-s6-s6 harmonic 61.12 103.29 # SOURCE3 1 - angle_coeff @angle:sh-s6-sh harmonic 59.41 106.43 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-s6-ss harmonic 60.36 102.64 # SOURCE3 1 - angle_coeff @angle:s-s6-s harmonic 60.63 109.34 # SOURCE3 1 0.0000 - angle_coeff @angle:ss-s6-ss harmonic 60.46 101.82 # SOURCE3 1 0.0000 - angle_coeff @angle:br-sh-hs harmonic 43.54 95.64 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-sh-hs harmonic 48.23 95.99 # calculated_based_on_C#C-SH 0 - angle_coeff @angle:c2-sh-hs harmonic 45.81 97.08 # SOURCE4 5 0.3132 - angle_coeff @angle:c3-sh-hs harmonic 44.94 96.60 # SOURCE3 12 0.8009 - angle_coeff @angle:ca-sh-hs harmonic 46.32 94.84 # SOURCE4 13 0.4130 - angle_coeff @angle:cc-sh-hs harmonic 46.41 95.38 # SOURCE4 8 1.1410 - angle_coeff @angle:c-sh-hs harmonic 45.96 96.07 # SOURCE3 6 1.1164 - angle_coeff @angle:f-sh-hs harmonic 48.09 96.50 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-hs harmonic 37.45 93.72 # SOURCE3 3 0.4777 - angle_coeff @angle:hs-sh-i harmonic 37.09 96.44 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-n1 harmonic 51.69 93.51 # HF/6-31G* 1 - angle_coeff @angle:hs-sh-n2 harmonic 48.12 95.82 # SOURCE3 5 3.1495 - angle_coeff @angle:hs-sh-n harmonic 48.41 95.59 # SOURCE3 4 3.9065 - angle_coeff @angle:hs-sh-n3 harmonic 48.06 95.98 # SOURCE3 3 1.1735 - angle_coeff @angle:hs-sh-n4 harmonic 47.15 93.13 # SOURCE3 3 0.1675 - angle_coeff @angle:hs-sh-na harmonic 48.12 97.38 # SOURCE3 9 1.0223 - angle_coeff @angle:hs-sh-nh harmonic 47.52 101.11 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-no harmonic 47.35 92.93 # SOURCE3 1 0.0000 - angle_coeff @angle:hs-sh-o harmonic 48.22 109.23 # SOURCE3 2 0.0068 - angle_coeff @angle:hs-sh-oh harmonic 48.75 98.64 # SOURCE3 2 0.0605 - angle_coeff @angle:hs-sh-os harmonic 49.35 98.15 # SOURCE3 3 0.1661 - angle_coeff @angle:hs-sh-p2 harmonic 56.52 99.12 # SOURCE3 10 5.4110 - angle_coeff @angle:hs-sh-p3 harmonic 53.11 95.81 # SOURCE3 3 0.4396 - angle_coeff @angle:hs-sh-p4 harmonic 54.01 94.22 # SOURCE3 4 0.7605 - angle_coeff @angle:hs-sh-p5 harmonic 54.80 94.52 # SOURCE3 3 0.5589 - angle_coeff @angle:hs-sh-s harmonic 40.94 102.87 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-sh-s4 harmonic 42.04 92.16 # SOURCE3 3 1.6519 - angle_coeff @angle:hs-sh-s6 harmonic 42.91 93.83 # SOURCE3 3 1.2561 - angle_coeff @angle:hs-sh-sh harmonic 42.80 99.07 # SOURCE3 2 0.0000 - angle_coeff @angle:hs-sh-ss harmonic 42.59 99.17 # SOURCE3 3 0.2457 - angle_coeff @angle:br-ss-br harmonic 67.00 102.92 # SOURCE3 1 0.0000 - angle_coeff @angle:br-ss-c3 harmonic 63.06 99.03 # SOURCE3 1 0.0000 - angle_coeff @angle:c1-ss-c1 harmonic 66.30 98.30 # SOURCE2 1 0.0000 - angle_coeff @angle:c1-ss-c3 harmonic 62.89 99.90 # SOURCE2 1 0.0000 - angle_coeff @angle:c2-ss-c2 harmonic 63.71 99.56 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-c3 harmonic 61.87 100.37 # SOURCE4 100 2.3280 - angle_coeff @angle:c2-ss-cy harmonic 65.30 88.61 # SOURCE4 27 0.4481 - angle_coeff @angle:c2-ss-n2 harmonic 64.45 106.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-na harmonic 65.02 100.51 # SOURCE3 6 6.9702 - angle_coeff @angle:c2-ss-os harmonic 69.78 89.76 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-ss-ss harmonic 64.78 92.26 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-c3 harmonic 60.63 99.92 # SOURCE3 14 2.0723 - angle_coeff @angle:c3-ss-ca harmonic 60.80 102.12 # SOURCE4 161 1.3084 - angle_coeff @angle:c3-ss-cc harmonic 61.74 100.75 # CORR 87 - angle_coeff @angle:c3-ss-cd harmonic 61.74 100.75 # CORR 87 - angle_coeff @angle:c3-ss-cl harmonic 56.40 99.40 # SOURCE2 1 0.0000 - angle_coeff @angle:c3-ss-cy harmonic 61.94 94.32 # SOURCE4 62 0.3646 - angle_coeff @angle:c3-ss-f harmonic 63.40 97.49 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-i harmonic 56.03 100.00 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-n1 harmonic 65.93 98.44 # HF/6-31G* 1 - angle_coeff @angle:c3-ss-n2 harmonic 65.94 96.42 # SOURCE3 5 1.3604 - angle_coeff @angle:c3-ss-n3 harmonic 64.10 98.83 # SOURCE3 3 0.2909 - angle_coeff @angle:c3-ss-n harmonic 63.71 100.30 # SOURCE3 4 0.6579 - angle_coeff @angle:c3-ss-n4 harmonic 62.94 97.79 # SOURCE3 3 0.2002 - angle_coeff @angle:c3-ss-na harmonic 63.51 100.14 # SOURCE3 12 1.7415 - angle_coeff @angle:c3-ss-nh harmonic 63.75 100.63 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-no harmonic 62.40 98.62 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-o harmonic 64.67 106.60 # SOURCE3 2 1.6714 - angle_coeff @angle:c3-ss-oh harmonic 65.29 98.28 # SOURCE3 2 1.4326 - angle_coeff @angle:c3-ss-os harmonic 64.97 98.21 # SOURCE3 4 1.7097 - angle_coeff @angle:c3-ss-p2 harmonic 80.22 98.41 # SOURCE3 8 0.9454 - angle_coeff @angle:c3-ss-p3 harmonic 76.29 98.70 # SOURCE3 3 0.0356 - angle_coeff @angle:c3-ss-p4 harmonic 76.93 98.16 # SOURCE3 4 0.1361 - angle_coeff @angle:c3-ss-p5 harmonic 75.86 100.22 # SOURCE4 23 1.1410 - angle_coeff @angle:c3-ss-s4 harmonic 60.11 96.37 # SOURCE3 3 0.0202 - angle_coeff @angle:c3-ss-s harmonic 59.94 101.90 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-s6 harmonic 60.94 96.76 # SOURCE3 3 1.5680 - angle_coeff @angle:c3-ss-sh harmonic 60.36 101.93 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-ss-ss harmonic 60.34 103.10 # SOURCE4 70 1.3377 - angle_coeff @angle:ca-ss-ca harmonic 62.76 98.71 # SOURCE4 97 1.2321 - angle_coeff @angle:ca-ss-cc harmonic 66.53 89.47 # CORR 134 - angle_coeff @angle:ca-ss-cd harmonic 66.53 89.47 # CORR 134 - angle_coeff @angle:ca-ss-cl harmonic 56.45 101.05 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ss-n harmonic 65.76 97.16 # SOURCE3 1 - angle_coeff @angle:ca-ss-na harmonic 64.76 99.32 # SOURCE3 1 - angle_coeff @angle:ca-ss-nc harmonic 69.21 94.76 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-ss-nd harmonic 69.21 94.76 # SOURCE3 1 same_as_ca-ss-nc - angle_coeff @angle:ca-ss-ss harmonic 60.39 104.90 # SOURCE4 19 0.8743 - angle_coeff @angle:c-ss-c2 harmonic 65.63 92.43 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ss-c3 harmonic 61.48 100.29 # SOURCE3 5 2.2127 - angle_coeff @angle:c-ss-c harmonic 62.20 101.40 # SOURCE3 1 0.0000 - angle_coeff @angle:c-ss-cc harmonic 65.61 92.43 # SOURCE4 14 2.3600 - angle_coeff @angle:cc-ss-cc harmonic 67.01 89.91 # SOURCE3 11 2.2164 - angle_coeff @angle:cc-ss-cd harmonic 67.07 89.74 # SOURCE4 49 0.7509 - angle_coeff @angle:cc-ss-n harmonic 66.42 97.16 # SOURCE3 1 same_as_cd-ss-n - angle_coeff @angle:cc-ss-na harmonic 65.39 99.33 # SOURCE3 18 same_as_cd-ss-na - angle_coeff @angle:cc-ss-nc harmonic 70.31 94.08 # CORR 13 - angle_coeff @angle:cc-ss-os harmonic 66.48 98.81 # SOURCE3 2 2.1583 - angle_coeff @angle:cc-ss-ss harmonic 63.91 94.76 # CORR 13 - angle_coeff @angle:cd-ss-cd harmonic 67.01 89.91 # SOURCE3 11 2.2164 - angle_coeff @angle:cd-ss-n harmonic 66.42 97.16 # SOURCE3 1 0.0000 - angle_coeff @angle:cd-ss-na harmonic 65.39 99.33 # SOURCE3 18 2.5847 - angle_coeff @angle:cd-ss-nd harmonic 70.31 94.08 # CORR 13 - angle_coeff @angle:cd-ss-os harmonic 66.48 98.81 # SOURCE3 2 same_as_cc-ss-os - angle_coeff @angle:cd-ss-ss harmonic 63.91 94.76 # CORR 13 - angle_coeff @angle:cl-ss-cl harmonic 52.39 103.37 # SOURCE3 1 0.0000 - angle_coeff @angle:cx-ss-cx harmonic 87.49 48.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-ss-f harmonic 66.18 98.30 # SOURCE2 1 0.0000 - angle_coeff @angle:f-ss-ss harmonic 59.85 108.30 # SOURCE2 1 0.0000 - angle_coeff @angle:i-ss-i harmonic 58.15 106.29 # SOURCE3 1 0.0000 - angle_coeff @angle:n1-ss-n1 harmonic 73.07 96.96 # HF/6-31G* 1 - angle_coeff @angle:n2-ss-n2 harmonic 71.12 96.75 # SOURCE3 1 0.0000 - angle_coeff @angle:n3-ss-n3 harmonic 66.50 102.34 # SOURCE3 1 0.0000 - angle_coeff @angle:n4-ss-n4 harmonic 63.55 101.19 # SOURCE3 1 0.0000 - angle_coeff @angle:na-ss-na harmonic 65.92 102.81 # SOURCE3 1 0.0000 - angle_coeff @angle:nc-ss-nc harmonic 75.03 97.94 # CORR 9 - angle_coeff @angle:nd-ss-nd harmonic 75.03 97.94 # CORR 9 - angle_coeff @angle:nh-ss-nh harmonic 65.30 107.89 # SOURCE3 1 0.0000 - angle_coeff @angle:n-ss-n harmonic 66.45 103.10 # SOURCE3 1 0.0000 - angle_coeff @angle:no-ss-no harmonic 61.43 106.43 # SOURCE3 1 0.0000 - angle_coeff @angle:oh-ss-oh harmonic 68.23 104.25 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-o harmonic 69.80 119.30 # SOURCE2 1 0.0000 - angle_coeff @angle:o-ss-p5 harmonic 78.64 106.41 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-s6 harmonic 62.35 105.39 # SOURCE3 1 - angle_coeff @angle:os-ss-os harmonic 67.76 102.99 # SOURCE3 1 0.0000 - angle_coeff @angle:o-ss-ss harmonic 62.04 112.70 # SOURCE2 1 0.0000 - angle_coeff @angle:p2-ss-p2 harmonic 105.52 99.52 # SOURCE3 1 0.0000 - angle_coeff @angle:p3-ss-p3 harmonic 96.77 101.67 # SOURCE3 1 - angle_coeff @angle:p5-ss-p5 harmonic 103.25 89.83 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-ss-s4 harmonic 60.86 96.08 # SOURCE3 1 0.0000 - angle_coeff @angle:s4-ss-s6 harmonic 59.93 101.26 # SOURCE3 1 - angle_coeff @angle:s6-ss-s6 harmonic 60.46 101.81 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-ss-sh harmonic 60.28 107.54 # SOURCE3 1 0.0000 - angle_coeff @angle:sh-ss-ss harmonic 60.81 106.53 # SOURCE3 1 - angle_coeff @angle:s-ss-s harmonic 57.67 115.04 # SOURCE3 1 - angle_coeff @angle:ss-ss-ss harmonic 60.44 108.76 # SOURCE4 8 0.2385 - angle_coeff @angle:c3-sx-ca harmonic 61.85 96.41 # SOURCE4 13 0.3130 - angle_coeff @angle:c3-sx-cc harmonic 62.52 95.11 # SOURCE4 17 0.6557 - angle_coeff @angle:c3-sx-ce harmonic 62.82 94.95 # SOURCE3 3 0.0007 - angle_coeff @angle:c3-sx-cf harmonic 62.82 94.95 # SOURCE3 3 same_as_c3-sx-ce - angle_coeff @angle:c3-sx-ne harmonic 65.33 90.06 # SOURCE3 5 1.9627 - angle_coeff @angle:c3-sx-nf harmonic 65.33 90.06 # SOURCE3 5 same_as_c3-sx-ne - angle_coeff @angle:c3-sx-o harmonic 64.94 107.88 # SOURCE3 30 0.8721 - angle_coeff @angle:c3-sx-pe harmonic 76.99 94.32 # SOURCE3 7 0.5547 - angle_coeff @angle:c3-sx-pf harmonic 76.99 94.32 # SOURCE3 7 same_as_c3-sx-pe - angle_coeff @angle:c3-sx-px harmonic 74.26 96.46 # SOURCE3 3 1.3351 - angle_coeff @angle:c3-sx-py harmonic 74.13 95.67 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-sx-sx harmonic 57.22 91.47 # SOURCE3 4 1.9919 - angle_coeff @angle:c3-sx-sy harmonic 58.71 95.47 # SOURCE3 3 2.8422 - angle_coeff @angle:ca-sx-ca harmonic 61.97 95.21 # SOURCE3 1 0.0000 - angle_coeff @angle:ca-sx-o harmonic 64.82 106.89 # SOURCE4 25 0.5562 - angle_coeff @angle:c-sx-c3 harmonic 62.01 92.71 # SOURCE3 3 0.3095 - angle_coeff @angle:c-sx-c harmonic 62.83 86.85 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-sx-o harmonic 65.92 104.49 # SOURCE4 17 1.7759 - angle_coeff @angle:ce-sx-ce harmonic 63.02 94.96 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-sx-o harmonic 65.38 107.47 # SOURCE3 5 0.3128 - angle_coeff @angle:cf-sx-cf harmonic 63.02 94.96 # SOURCE3 1 same_as_ce-sx-ce - angle_coeff @angle:cf-sx-o harmonic 65.38 107.47 # SOURCE3 5 same_as_ce-sx-o - angle_coeff @angle:c-sx-o harmonic 63.47 106.17 # SOURCE3 5 0.9477 - angle_coeff @angle:ne-sx-ne harmonic 66.37 90.17 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-sx-o harmonic 65.36 109.20 # SOURCE3 7 1.4542 - angle_coeff @angle:nf-sx-nf harmonic 66.37 90.17 # SOURCE3 1 same_as_ne-sx-ne - angle_coeff @angle:nf-sx-o harmonic 65.36 109.20 # SOURCE3 7 same_as_ne-sx-o - angle_coeff @angle:o-sx-pe harmonic 77.00 106.43 # SOURCE3 9 2.8345 - angle_coeff @angle:o-sx-pf harmonic 77.00 106.43 # SOURCE3 9 same_as_o-sx-pe - angle_coeff @angle:o-sx-px harmonic 75.16 104.77 # SOURCE3 3 1.9810 - angle_coeff @angle:o-sx-py harmonic 73.10 109.13 # SOURCE3 7 5.6840 - angle_coeff @angle:o-sx-sx harmonic 55.68 104.65 # SOURCE3 6 3.0524 - angle_coeff @angle:o-sx-sy harmonic 59.44 103.41 # SOURCE3 5 0.9618 - angle_coeff @angle:pe-sx-pe harmonic 99.19 92.62 # SOURCE3 1 0.0000 - angle_coeff @angle:pf-sx-pf harmonic 99.19 92.62 # SOURCE3 1 same_as_pe-sx-pe - angle_coeff @angle:py-sx-py harmonic 110.11 69.23 # SOURCE3 3 17.4143 - angle_coeff @angle:sx-sx-sx harmonic 58.65 84.90 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-sx-sy harmonic 59.25 93.52 # SOURCE3 1 0.0000 - angle_coeff @angle:c3-sy-ca harmonic 60.74 103.86 # SOURCE4 54 0.3180 - angle_coeff @angle:c3-sy-cc harmonic 61.24 102.19 # SOURCE4 12 1.5324 - angle_coeff @angle:c3-sy-ce harmonic 60.79 103.81 # SOURCE3 3 0.3368 - angle_coeff @angle:c3-sy-cf harmonic 60.79 103.81 # SOURCE3 3 same_as_c3-sy-ce - angle_coeff @angle:c3-sy-ne harmonic 63.01 103.12 # SOURCE3 5 4.1882 - angle_coeff @angle:c3-sy-nf harmonic 63.01 103.12 # SOURCE3 5 same_as_c3-sy-ne - angle_coeff @angle:c3-sy-o harmonic 65.97 108.48 # SOURCE3 62 0.8576 - angle_coeff @angle:c3-sy-pe harmonic 71.79 106.03 # SOURCE3 6 2.6117 - angle_coeff @angle:c3-sy-pf harmonic 71.79 106.03 # SOURCE3 6 same_as_c3-sy-pe - angle_coeff @angle:c3-sy-px harmonic 71.71 103.62 # SOURCE3 3 0.7078 - angle_coeff @angle:c3-sy-py harmonic 73.48 103.39 # SOURCE3 3 0.4563 - angle_coeff @angle:c3-sy-sx harmonic 56.27 104.64 # SOURCE3 3 4.6276 - angle_coeff @angle:c3-sy-sy harmonic 57.43 100.78 # SOURCE3 4 1.1633 - angle_coeff @angle:ca-sy-ca harmonic 60.65 104.04 # SOURCE4 25 2.0762 - angle_coeff @angle:ca-sy-cc harmonic 60.36 105.09 # SOURCE4 5 0.3628 - angle_coeff @angle:ca-sy-n3 harmonic 64.10 102.48 # SOURCE4 180 1.0802 - angle_coeff @angle:ca-sy-n harmonic 62.89 105.45 # SOURCE4 51 1.1497 - angle_coeff @angle:ca-sy-ne harmonic 62.86 103.47 # SOURCE4 11 1.6071 - angle_coeff @angle:ca-sy-nh harmonic 62.86 105.59 # SOURCE4 78 1.5805 - angle_coeff @angle:ca-sy-o harmonic 65.84 108.73 # SOURCE3 26 1.2638 - angle_coeff @angle:ca-sy-oh harmonic 65.64 101.25 # SOURCE4 23 0.9100 - angle_coeff @angle:ca-sy-os harmonic 67.64 92.98 # SOURCE3 1 0.0000 - angle_coeff @angle:c-sy-c3 harmonic 60.09 101.25 # SOURCE3 3 1.1850 - angle_coeff @angle:c-sy-c harmonic 59.23 99.81 # SOURCE3 1 0.0000 - angle_coeff @angle:cc-sy-n3 harmonic 64.10 102.54 # CORR 30 - angle_coeff @angle:cc-sy-o harmonic 66.17 107.71 # CORR 100 - angle_coeff @angle:cd-sy-n3 harmonic 64.10 102.54 # CORR 30 - angle_coeff @angle:cd-sy-nh harmonic 65.53 97.20 # SOURCE4 6 0.2429 - angle_coeff @angle:cd-sy-o harmonic 66.17 107.71 # CORR 100 - angle_coeff @angle:ce-sy-ce harmonic 61.09 102.78 # SOURCE3 1 0.0000 - angle_coeff @angle:ce-sy-o harmonic 66.35 107.25 # SOURCE3 10 0.5477 - angle_coeff @angle:cf-sy-cf harmonic 61.09 102.78 # SOURCE3 1 same_as_ce-sy-ce - angle_coeff @angle:cf-sy-o harmonic 66.35 107.25 # SOURCE3 10 same_as_ce-sy-o - angle_coeff @angle:c-sy-o harmonic 64.07 107.23 # SOURCE3 10 0.8425 - angle_coeff @angle:f-sy-o harmonic 63.64 105.60 # SOURCE4 7 0.2000 - angle_coeff @angle:n2-sy-o harmonic 61.16 123.53 # SOURCE4 6 1.2388 - angle_coeff @angle:n3-sy-ne harmonic 66.36 102.40 # SOURCE4 5 1.3390 - angle_coeff @angle:n3-sy-o harmonic 70.45 107.11 # SOURCE4 375 1.1257 - angle_coeff @angle:na-sy-na harmonic 67.74 98.04 # SOURCE3 1 - angle_coeff @angle:nc-sy-nc harmonic 75.24 98.04 # SOURCE3 2 - angle_coeff @angle:nd-sy-nd harmonic 75.24 98.04 # SOURCE3 2 - angle_coeff @angle:ne-sy-ne harmonic 66.58 98.62 # SOURCE3 1 0.0000 - angle_coeff @angle:ne-sy-o harmonic 68.89 107.06 # SOURCE3 14 2.2705 - angle_coeff @angle:nf-sy-nf harmonic 66.58 98.62 # SOURCE3 1 same_as_ne-sy-ne - angle_coeff @angle:nf-sy-o harmonic 68.89 107.06 # SOURCE3 14 same_as_ne-sy-o - angle_coeff @angle:nh-sy-o harmonic 70.18 106.38 # SOURCE4 123 1.6517 - angle_coeff @angle:n-sy-o harmonic 69.79 107.50 # SOURCE4 61 1.8720 - angle_coeff @angle:o-sy-o harmonic 72.40 121.88 # SOURCE3 46 0.9495 - angle_coeff @angle:o-sy-oh harmonic 72.26 106.93 # SOURCE3 8 0.7424 - angle_coeff @angle:o-sy-os harmonic 70.39 108.31 # SOURCE4 7 0.1222 - angle_coeff @angle:o-sy-pe harmonic 75.40 106.90 # SOURCE3 12 1.4524 - angle_coeff @angle:o-sy-pf harmonic 75.40 106.90 # SOURCE3 12 same_as_o-sy-pe - angle_coeff @angle:o-sy-px harmonic 74.45 106.17 # SOURCE3 6 0.7059 - angle_coeff @angle:o-sy-py harmonic 76.54 106.67 # SOURCE3 10 0.6478 - angle_coeff @angle:o-sy-sx harmonic 58.62 106.33 # SOURCE3 10 2.0456 - angle_coeff @angle:o-sy-sy harmonic 58.79 106.19 # SOURCE3 12 0.1754 - angle_coeff @angle:py-sy-py harmonic 92.79 104.49 # SOURCE3 1 0.0000 - angle_coeff @angle:sx-sy-sx harmonic 56.74 101.99 # SOURCE3 1 0.0000 - angle_coeff @angle:sy-sy-sy harmonic 56.50 103.29 # SOURCE3 1 0.0000 - angle_coeff @angle:c2-c1-cf harmonic 58.18 179.01 # NEW 6 - angle_coeff @angle:c3-c1-ch harmonic 55.79 178.52 # NEW 39 - angle_coeff @angle:nf-c1-s harmonic 57.59 175.81 # NEW 8 - angle_coeff @angle:br-c2-cf harmonic 63.21 121.59 # NEW 7 - angle_coeff @angle:cd-c2-h4 harmonic 49.19 120.33 # NEW 7 - angle_coeff @angle:cd-c2-nh harmonic 69.46 122.96 # NEW 10 - angle_coeff @angle:cd-c2-o harmonic 72.80 123.59 # NEW 6 - angle_coeff @angle:cf-c2-cl harmonic 58.06 123.90 # NEW 11 - angle_coeff @angle:cf-c2-h4 harmonic 49.38 122.29 # NEW 75 - angle_coeff @angle:cf-c2-na harmonic 68.82 123.71 # NEW 6 - angle_coeff @angle:cf-c2-nh harmonic 70.64 120.72 # NEW 93 - angle_coeff @angle:cf-c2-no harmonic 68.45 119.65 # NEW 5 - angle_coeff @angle:cf-c2-o harmonic 73.66 123.08 # NEW 5 - angle_coeff @angle:cf-c2-oh harmonic 70.90 123.27 # NEW 42 - angle_coeff @angle:cf-c2-os harmonic 70.47 122.52 # NEW 51 - angle_coeff @angle:h4-c2-nf harmonic 52.87 119.63 # NEW 10 - angle_coeff @angle:h5-c2-nf harmonic 52.76 119.62 # NEW 17 - angle_coeff @angle:nf-c2-os harmonic 74.86 118.76 # NEW 5 - angle_coeff @angle:nf-c2-ss harmonic 65.41 120.06 # NEW 9 - angle_coeff @angle:n-c2-nf harmonic 70.89 125.38 # NEW 10 - angle_coeff @angle:ca-c3-cf harmonic 63.81 112.33 # NEW 51 - angle_coeff @angle:cd-c3-cx harmonic 63.85 112.55 # NEW 5 - angle_coeff @angle:c-c3-cf harmonic 64.02 111.98 # NEW 16 - angle_coeff @angle:cd-c3-hx harmonic 47.17 111.02 # NEW 9 - angle_coeff @angle:cd-c3-n2 harmonic 66.85 110.47 # NEW 11 - angle_coeff @angle:cd-c3-n4 harmonic 64.88 115.58 # NEW 6 - angle_coeff @angle:cd-c3-na harmonic 66.43 113.39 # NEW 8 - angle_coeff @angle:cd-c3-p5 harmonic 76.89 116.23 # NEW 6 - angle_coeff @angle:cf-c3-cf harmonic 64.24 111.44 # NEW 18 - angle_coeff @angle:cf-c3-n harmonic 67.09 110.41 # NEW 6 - angle_coeff @angle:cf-c3-oh harmonic 68.00 111.05 # NEW 17 - angle_coeff @angle:cf-c3-os harmonic 68.64 108.10 # NEW 16 - angle_coeff @angle:cf-c3-ss harmonic 61.87 111.10 # NEW 7 - angle_coeff @angle:cd-ca-cq harmonic 64.63 124.30 # NEW 10 - angle_coeff @angle:cf-ca-na harmonic 67.44 119.85 # NEW 9 - angle_coeff @angle:ch-ca-cq harmonic 65.26 121.53 # NEW 12 - angle_coeff @angle:cl-ca-cq harmonic 58.19 120.31 # NEW 18 - angle_coeff @angle:cq-ca-f harmonic 67.10 119.39 # NEW 16 - angle_coeff @angle:cq-ca-h4 harmonic 48.15 120.03 # NEW 27 - angle_coeff @angle:cq-ca-na harmonic 72.91 108.79 # NEW 165 - angle_coeff @angle:cq-ca-nb harmonic 68.56 123.72 # NEW 50 - angle_coeff @angle:cq-ca-nh harmonic 68.66 121.52 # NEW 11 - angle_coeff @angle:cq-ca-oh harmonic 69.26 120.96 # NEW 12 - angle_coeff @angle:cq-ca-ss harmonic 63.87 112.75 # NEW 8 - angle_coeff @angle:ca-c-nf harmonic 67.74 114.39 # NEW 5 - angle_coeff @angle:br-cd-c harmonic 63.98 115.68 # NEW 8 - angle_coeff @angle:br-cd-cd harmonic 61.82 124.89 # NEW 8 - angle_coeff @angle:br-cd-cc harmonic 62.26 124.56 # NEW 32 - angle_coeff @angle:br-cd-na harmonic 64.60 121.42 # NEW 6 - angle_coeff @angle:ca-cd-cf harmonic 62.51 127.87 # NEW 11 - angle_coeff @angle:ca-cd-nh harmonic 67.46 122.45 # NEW 9 - angle_coeff @angle:cd-c-cf harmonic 64.64 115.68 # NEW 6 - angle_coeff @angle:cd-cd-f harmonic 66.35 119.41 # NEW 7 - angle_coeff @angle:c-cd-ch harmonic 64.98 118.14 # NEW 7 - angle_coeff @angle:cd-cd-sy harmonic 59.22 128.36 # NEW 8 - angle_coeff @angle:cc-cd-f harmonic 67.42 121.08 # NEW 28 - angle_coeff @angle:cc-cd-no harmonic 65.78 128.95 # NEW 117 - angle_coeff @angle:c-cd-f harmonic 66.16 116.87 # NEW 16 - angle_coeff @angle:ch-cd-na harmonic 67.51 122.35 # NEW 5 - angle_coeff @angle:ch-cd-ss harmonic 62.33 120.70 # NEW 12 - angle_coeff @angle:cd-c-h4 harmonic 47.13 115.45 # NEW 5 - angle_coeff @angle:cl-cd-na harmonic 59.37 121.61 # NEW 12 - angle_coeff @angle:cl-cd-ss harmonic 58.09 119.85 # NEW 11 - angle_coeff @angle:c-cd-nf harmonic 67.11 119.88 # NEW 6 - angle_coeff @angle:cd-c-s harmonic 61.67 127.94 # NEW 12 - angle_coeff @angle:cd-c-ss harmonic 63.47 112.52 # NEW 10 - angle_coeff @angle:cx-cd-nc harmonic 65.61 127.75 # NEW 12 - angle_coeff @angle:cx-cd-os harmonic 67.94 118.08 # NEW 10 - angle_coeff @angle:cc-c-cx harmonic 63.88 117.46 # NEW 13 - angle_coeff @angle:cc-c-nc harmonic 68.65 113.75 # NEW 14 - angle_coeff @angle:cf-c-cx harmonic 63.95 116.25 # NEW 6 - angle_coeff @angle:cf-c-h4 harmonic 46.93 114.88 # NEW 19 - angle_coeff @angle:cf-c-ss harmonic 63.94 110.39 # NEW 5 - angle_coeff @angle:na-cd-no harmonic 68.48 124.90 # NEW 48 - angle_coeff @angle:na-cd-oh harmonic 73.25 117.26 # NEW 16 - angle_coeff @angle:na-cd-sx harmonic 63.25 117.04 # NEW 13 - angle_coeff @angle:na-cd-sy harmonic 63.13 120.55 # NEW 7 - angle_coeff @angle:nd-cd-no harmonic 69.31 121.54 # NEW 7 - angle_coeff @angle:nc-cd-nc harmonic 70.88 128.17 # NEW 7 - angle_coeff @angle:nc-cd-nf harmonic 69.29 129.66 # NEW 7 - angle_coeff @angle:nc-cd-no harmonic 69.90 122.68 # NEW 16 - angle_coeff @angle:nc-cd-sh harmonic 62.75 124.92 # NEW 5 - angle_coeff @angle:nc-cd-sx harmonic 60.81 127.60 # NEW 14 - angle_coeff @angle:nc-cd-sy harmonic 62.75 123.08 # NEW 13 - angle_coeff @angle:nf-cd-ss harmonic 65.39 116.99 # NEW 7 - angle_coeff @angle:n-cd-n2 harmonic 74.78 114.48 # NEW 15 - angle_coeff @angle:no-cd-os harmonic 71.01 117.59 # NEW 62 - angle_coeff @angle:no-cd-ss harmonic 63.76 121.10 # NEW 10 - angle_coeff @angle:ca-cc-cf harmonic 65.09 125.10 # NEW 9 - angle_coeff @angle:ca-cc-na harmonic 67.03 123.45 # NEW 39 - angle_coeff @angle:cd-cc-cg harmonic 64.92 126.05 # NEW 30 - angle_coeff @angle:cd-cc-cy harmonic 63.93 122.13 # NEW 10 - angle_coeff @angle:cd-cc-nd harmonic 69.42 123.82 # NEW 14 - angle_coeff @angle:cc-cc-cy harmonic 63.17 120.93 # NEW 6 - angle_coeff @angle:cf-cc-nc harmonic 68.22 124.90 # NEW 5 - angle_coeff @angle:c-cc-h4 harmonic 46.77 118.19 # NEW 8 - angle_coeff @angle:na-cc-nh harmonic 72.43 116.98 # NEW 46 - angle_coeff @angle:na-cc-ss harmonic 67.07 111.46 # NEW 20 - angle_coeff @angle:nc-cc-nc harmonic 69.47 125.58 # NEW 13 - angle_coeff @angle:oh-cc-os harmonic 75.54 111.61 # NEW 6 - angle_coeff @angle:c2-cf-cl harmonic 57.87 119.51 # NEW 24 - angle_coeff @angle:c2-cf-h4 harmonic 48.64 125.58 # NEW 11 - angle_coeff @angle:c2-cf-n1 harmonic 72.67 117.85 # NEW 7 - angle_coeff @angle:c2-cf-na harmonic 69.29 119.19 # NEW 5 - angle_coeff @angle:c2-cf-oh harmonic 70.32 123.78 # NEW 10 - angle_coeff @angle:c3-cf-ch harmonic 63.79 118.48 # NEW 8 - angle_coeff @angle:c3-cf-ne harmonic 67.26 120.75 # NEW 6 - angle_coeff @angle:c3-cf-nh harmonic 65.76 119.90 # NEW 5 - angle_coeff @angle:ca-cf-cf harmonic 63.84 119.62 # NEW 14 - angle_coeff @angle:ca-cf-cl harmonic 57.99 114.22 # NEW 6 - angle_coeff @angle:ca-cf-h4 harmonic 46.71 116.86 # NEW 74 - angle_coeff @angle:ca-cf-nh harmonic 67.87 115.51 # NEW 93 - angle_coeff @angle:ca-cf-os harmonic 68.60 115.58 # NEW 8 - angle_coeff @angle:ca-cf-ss harmonic 61.21 117.73 # NEW 5 - angle_coeff @angle:c-cf-ca harmonic 63.79 117.98 # NEW 8 - angle_coeff @angle:cd-cf-cc harmonic 63.28 130.36 # NEW 5 - angle_coeff @angle:c-cf-cf harmonic 63.46 120.89 # NEW 16 - angle_coeff @angle:c-cf-ch harmonic 64.57 118.32 # NEW 15 - angle_coeff @angle:cd-cf-h4 harmonic 47.52 115.40 # NEW 29 - angle_coeff @angle:c-cf-cl harmonic 57.67 115.40 # NEW 6 - angle_coeff @angle:cd-cf-nh harmonic 67.31 119.17 # NEW 8 - angle_coeff @angle:c-cf-cy harmonic 72.72 88.22 # NEW 19 - angle_coeff @angle:cf-cf-cl harmonic 57.29 117.93 # NEW 12 - angle_coeff @angle:cf-cf-oh harmonic 69.29 116.89 # NEW 11 - angle_coeff @angle:ce-cf-cy harmonic 60.53 137.74 # NEW 13 - angle_coeff @angle:ce-cf-h4 harmonic 49.02 123.76 # NEW 5 - angle_coeff @angle:ce-cf-n1 harmonic 72.03 120.03 # NEW 6 - angle_coeff @angle:ce-cf-nh harmonic 69.48 121.52 # NEW 12 - angle_coeff @angle:ch-cf-n2 harmonic 69.59 121.43 # NEW 6 - angle_coeff @angle:c-cf-oh harmonic 68.34 117.92 # NEW 5 - angle_coeff @angle:c-cf-os harmonic 69.09 113.78 # NEW 21 - angle_coeff @angle:h4-cf-n1 harmonic 52.58 116.36 # NEW 7 - angle_coeff @angle:h4-cf-nf harmonic 49.72 115.81 # NEW 7 - angle_coeff @angle:n2-cf-os harmonic 74.58 118.13 # NEW 6 - angle_coeff @angle:n2-cf-ss harmonic 64.40 117.23 # NEW 6 - angle_coeff @angle:nf-cf-nh harmonic 71.89 112.91 # NEW 12 - angle_coeff @angle:ne-cf-nh harmonic 73.31 118.13 # NEW 6 - angle_coeff @angle:ca-ce-cd harmonic 62.70 130.80 # NEW 12 - angle_coeff @angle:c-ce-cc harmonic 64.25 117.76 # NEW 10 - angle_coeff @angle:c-ce-n2 harmonic 70.16 114.88 # NEW 5 - angle_coeff @angle:h4-ce-nf harmonic 52.29 120.21 # NEW 6 - angle_coeff @angle:c1-ch-cd harmonic 56.97 178.60 # NEW 6 - angle_coeff @angle:ch-cg-cg harmonic 58.68 179.67 # NEW 7 - angle_coeff @angle:n-c-nf harmonic 74.43 110.37 # NEW 10 - angle_coeff @angle:ca-cq-na harmonic 68.78 119.43 # NEW 21 - angle_coeff @angle:nb-cq-nb harmonic 71.31 125.72 # NEW 5 - angle_coeff @angle:cd-cx-hc harmonic 47.37 113.84 # NEW 15 - angle_coeff @angle:cf-cy-h2 harmonic 45.50 117.25 # NEW 17 - angle_coeff @angle:cf-cy-n harmonic 74.69 88.02 # NEW 14 - angle_coeff @angle:cf-cy-ss harmonic 58.47 121.33 # NEW 13 - angle_coeff @angle:cd-n2-na harmonic 73.01 108.92 # NEW 9 - angle_coeff @angle:cd-n2-nh harmonic 70.37 118.47 # NEW 6 - angle_coeff @angle:c3-n4-cd harmonic 62.84 111.09 # NEW 7 - angle_coeff @angle:c3-na-cq harmonic 63.76 119.46 # NEW 7 - angle_coeff @angle:ca-na-cq harmonic 65.88 120.96 # NEW 20 - angle_coeff @angle:cd-na-cf harmonic 63.05 126.61 # NEW 8 - angle_coeff @angle:cq-nb-nb harmonic 68.79 121.11 # NEW 12 - angle_coeff @angle:c-n-cf harmonic 62.21 131.83 # NEW 146 - angle_coeff @angle:ca-nc-nd harmonic 73.55 108.41 # NEW 9 - angle_coeff @angle:c2-nf-ch harmonic 68.36 123.58 # NEW 12 - angle_coeff @angle:c-nf-sy harmonic 61.66 116.05 # NEW 6 - angle_coeff @angle:c3-nh-ce harmonic 63.47 119.92 # NEW 20 - angle_coeff @angle:cd-nh-n2 harmonic 68.23 119.66 # NEW 5 - angle_coeff @angle:cd-nh-sy harmonic 61.22 122.91 # NEW 23 - angle_coeff @angle:cf-nh-sy harmonic 63.58 112.97 # NEW 7 - angle_coeff @angle:hn-n-nd harmonic 50.74 115.24 # NEW 10 - angle_coeff @angle:cd-no-o harmonic 70.34 117.52 # NEW 198 - angle_coeff @angle:n3-py-nf harmonic 41.93 108.44 # NEW 12 - angle_coeff @angle:cd-s6-o harmonic 70.23 103.63 # NEW 9 - angle_coeff @angle:cd-sh-hs harmonic 46.41 95.38 # NEW 8 - angle_coeff @angle:c-ss-cd harmonic 65.61 92.43 # NEW 14 - angle_coeff @angle:c3-sx-cd harmonic 62.52 95.11 # NEW 17 - angle_coeff @angle:cd-sx-o harmonic 65.92 104.49 # NEW 17 - angle_coeff @angle:c3-sy-cd harmonic 61.24 102.19 # NEW 12 - angle_coeff @angle:ca-sy-cd harmonic 60.36 105.09 # NEW 5 - angle_coeff @angle:ca-sy-nf harmonic 62.86 103.47 # NEW 11 - angle_coeff @angle:cc-sy-nh harmonic 65.53 97.20 # NEW 6 - angle_coeff @angle:n3-sy-nf harmonic 66.36 102.40 # NEW 5 - } # (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 - 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@angle:cd-c3-n4 @atom:cd @atom:c3 @atom:n4 - @angle:cd-c3-na @atom:cd @atom:c3 @atom:na - @angle:cd-c3-p5 @atom:cd @atom:c3 @atom:p5 - @angle:cf-c3-cf @atom:cf @atom:c3 @atom:cf - @angle:cf-c3-n @atom:cf @atom:c3 @atom:n - @angle:cf-c3-oh @atom:cf @atom:c3 @atom:oh - @angle:cf-c3-os @atom:cf @atom:c3 @atom:os - @angle:cf-c3-ss @atom:cf @atom:c3 @atom:ss - @angle:cd-ca-cq @atom:cd @atom:ca @atom:cq - @angle:cf-ca-na @atom:cf @atom:ca @atom:na - @angle:ch-ca-cq @atom:ch @atom:ca @atom:cq - @angle:cl-ca-cq @atom:cl @atom:ca @atom:cq - @angle:cq-ca-f @atom:cq @atom:ca @atom:f - @angle:cq-ca-h4 @atom:cq @atom:ca @atom:h4 - @angle:cq-ca-na @atom:cq @atom:ca @atom:na - @angle:cq-ca-nb @atom:cq @atom:ca @atom:nb - @angle:cq-ca-nh @atom:cq @atom:ca @atom:nh - @angle:cq-ca-oh @atom:cq @atom:ca @atom:oh - @angle:cq-ca-ss @atom:cq @atom:ca @atom:ss - @angle:ca-c-nf @atom:ca @atom:c @atom:nf - @angle:br-cd-c @atom:br @atom:cd @atom:c - @angle:br-cd-cd @atom:br @atom:cd @atom:cd - @angle:br-cd-cc @atom:br @atom:cd @atom:cc - @angle:br-cd-na @atom:br @atom:cd @atom:na - @angle:ca-cd-cf @atom:ca @atom:cd @atom:cf - @angle:ca-cd-nh @atom:ca @atom:cd @atom:nh - @angle:cd-c-cf @atom:cd @atom:c @atom:cf - @angle:cd-cd-f @atom:cd @atom:cd @atom:f - @angle:c-cd-ch @atom:c @atom:cd @atom:ch - @angle:cd-cd-sy @atom:cd @atom:cd @atom:sy - @angle:cc-cd-f @atom:cc @atom:cd @atom:f - @angle:cc-cd-no @atom:cc @atom:cd @atom:no - @angle:c-cd-f @atom:c @atom:cd @atom:f - @angle:ch-cd-na @atom:ch @atom:cd @atom:na - @angle:ch-cd-ss @atom:ch @atom:cd @atom:ss - @angle:cd-c-h4 @atom:cd @atom:c @atom:h4 - @angle:cl-cd-na @atom:cl @atom:cd @atom:na - @angle:cl-cd-ss @atom:cl @atom:cd @atom:ss - @angle:c-cd-nf @atom:c @atom:cd @atom:nf - @angle:cd-c-s @atom:cd @atom:c @atom:s - @angle:cd-c-ss @atom:cd @atom:c @atom:ss - @angle:cx-cd-nc @atom:cx @atom:cd @atom:nc - @angle:cx-cd-os @atom:cx @atom:cd @atom:os - @angle:cc-c-cx @atom:cc @atom:c @atom:cx - @angle:cc-c-nc @atom:cc @atom:c @atom:nc - @angle:cf-c-cx @atom:cf @atom:c @atom:cx - @angle:cf-c-h4 @atom:cf @atom:c @atom:h4 - @angle:cf-c-ss @atom:cf @atom:c @atom:ss - @angle:na-cd-no @atom:na @atom:cd @atom:no - @angle:na-cd-oh @atom:na @atom:cd @atom:oh - @angle:na-cd-sx @atom:na @atom:cd @atom:sx - @angle:na-cd-sy @atom:na @atom:cd @atom:sy - @angle:nd-cd-no @atom:nd @atom:cd @atom:no - @angle:nc-cd-nc @atom:nc @atom:cd @atom:nc - @angle:nc-cd-nf @atom:nc @atom:cd @atom:nf - @angle:nc-cd-no @atom:nc @atom:cd @atom:no - @angle:nc-cd-sh @atom:nc @atom:cd @atom:sh - @angle:nc-cd-sx @atom:nc @atom:cd @atom:sx - @angle:nc-cd-sy @atom:nc @atom:cd @atom:sy - @angle:nf-cd-ss @atom:nf @atom:cd @atom:ss - @angle:n-cd-n2 @atom:n @atom:cd @atom:n2 - @angle:no-cd-os @atom:no @atom:cd @atom:os - @angle:no-cd-ss @atom:no @atom:cd @atom:ss - @angle:ca-cc-cf @atom:ca @atom:cc @atom:cf - @angle:ca-cc-na @atom:ca @atom:cc @atom:na - @angle:cd-cc-cg @atom:cd @atom:cc @atom:cg - @angle:cd-cc-cy @atom:cd @atom:cc @atom:cy - @angle:cd-cc-nd @atom:cd @atom:cc @atom:nd - @angle:cc-cc-cy @atom:cc @atom:cc @atom:cy - @angle:cf-cc-nc @atom:cf @atom:cc @atom:nc - @angle:c-cc-h4 @atom:c @atom:cc @atom:h4 - @angle:na-cc-nh @atom:na @atom:cc @atom:nh - @angle:na-cc-ss @atom:na @atom:cc @atom:ss - @angle:nc-cc-nc @atom:nc @atom:cc @atom:nc - @angle:oh-cc-os @atom:oh @atom:cc @atom:os - @angle:c2-cf-cl @atom:c2 @atom:cf @atom:cl - @angle:c2-cf-h4 @atom:c2 @atom:cf @atom:h4 - @angle:c2-cf-n1 @atom:c2 @atom:cf @atom:n1 - @angle:c2-cf-na @atom:c2 @atom:cf @atom:na - @angle:c2-cf-oh @atom:c2 @atom:cf @atom:oh - @angle:c3-cf-ch @atom:c3 @atom:cf @atom:ch - @angle:c3-cf-ne @atom:c3 @atom:cf @atom:ne - @angle:c3-cf-nh @atom:c3 @atom:cf @atom:nh - @angle:ca-cf-cf @atom:ca @atom:cf @atom:cf - @angle:ca-cf-cl @atom:ca @atom:cf @atom:cl - @angle:ca-cf-h4 @atom:ca @atom:cf @atom:h4 - @angle:ca-cf-nh @atom:ca @atom:cf @atom:nh - @angle:ca-cf-os @atom:ca @atom:cf @atom:os - @angle:ca-cf-ss @atom:ca @atom:cf @atom:ss - @angle:c-cf-ca @atom:c @atom:cf @atom:ca - @angle:cd-cf-cc @atom:cd @atom:cf @atom:cc - @angle:c-cf-cf @atom:c @atom:cf @atom:cf - @angle:c-cf-ch @atom:c @atom:cf @atom:ch - @angle:cd-cf-h4 @atom:cd @atom:cf @atom:h4 - @angle:c-cf-cl @atom:c @atom:cf @atom:cl - @angle:cd-cf-nh @atom:cd @atom:cf @atom:nh - @angle:c-cf-cy @atom:c @atom:cf @atom:cy - @angle:cf-cf-cl @atom:cf @atom:cf @atom:cl - @angle:cf-cf-oh @atom:cf @atom:cf @atom:oh - @angle:ce-cf-cy @atom:ce @atom:cf @atom:cy - @angle:ce-cf-h4 @atom:ce @atom:cf @atom:h4 - @angle:ce-cf-n1 @atom:ce @atom:cf @atom:n1 - @angle:ce-cf-nh @atom:ce @atom:cf @atom:nh - @angle:ch-cf-n2 @atom:ch @atom:cf @atom:n2 - @angle:c-cf-oh @atom:c @atom:cf @atom:oh - @angle:c-cf-os @atom:c @atom:cf @atom:os - @angle:h4-cf-n1 @atom:h4 @atom:cf @atom:n1 - @angle:h4-cf-nf @atom:h4 @atom:cf @atom:nf - @angle:n2-cf-os @atom:n2 @atom:cf @atom:os - @angle:n2-cf-ss @atom:n2 @atom:cf @atom:ss - @angle:nf-cf-nh @atom:nf @atom:cf @atom:nh - @angle:ne-cf-nh @atom:ne @atom:cf @atom:nh - @angle:ca-ce-cd @atom:ca @atom:ce @atom:cd - @angle:c-ce-cc @atom:c @atom:ce @atom:cc - @angle:c-ce-n2 @atom:c @atom:ce @atom:n2 - @angle:h4-ce-nf @atom:h4 @atom:ce @atom:nf - @angle:c1-ch-cd @atom:c1 @atom:ch @atom:cd - @angle:ch-cg-cg @atom:ch @atom:cg @atom:cg - @angle:n-c-nf @atom:n @atom:c @atom:nf - @angle:ca-cq-na @atom:ca @atom:cq @atom:na - @angle:nb-cq-nb @atom:nb @atom:cq @atom:nb - @angle:cd-cx-hc @atom:cd @atom:cx @atom:hc - @angle:cf-cy-h2 @atom:cf @atom:cy @atom:h2 - @angle:cf-cy-n @atom:cf @atom:cy @atom:n - @angle:cf-cy-ss @atom:cf @atom:cy @atom:ss - @angle:cd-n2-na @atom:cd @atom:n2 @atom:na - @angle:cd-n2-nh @atom:cd @atom:n2 @atom:nh - @angle:c3-n4-cd @atom:c3 @atom:n4 @atom:cd - @angle:c3-na-cq @atom:c3 @atom:na @atom:cq - @angle:ca-na-cq @atom:ca @atom:na @atom:cq - @angle:cd-na-cf @atom:cd @atom:na @atom:cf - @angle:cq-nb-nb @atom:cq @atom:nb @atom:nb - @angle:c-n-cf @atom:c @atom:n @atom:cf - @angle:ca-nc-nd @atom:ca @atom:nc @atom:nd - @angle:c2-nf-ch @atom:c2 @atom:nf @atom:ch - @angle:c-nf-sy @atom:c @atom:nf @atom:sy - @angle:c3-nh-ce @atom:c3 @atom:nh @atom:ce - @angle:cd-nh-n2 @atom:cd @atom:nh @atom:n2 - @angle:cd-nh-sy @atom:cd @atom:nh @atom:sy - @angle:cf-nh-sy @atom:cf @atom:nh @atom:sy - @angle:hn-n-nd @atom:hn @atom:n @atom:nd - @angle:cd-no-o @atom:cd @atom:no @atom:o - @angle:n3-py-nf @atom:n3 @atom:py @atom:nf - @angle:cd-s6-o @atom:cd @atom:s6 @atom:o - @angle:cd-sh-hs @atom:cd @atom:sh @atom:hs - @angle:c-ss-cd @atom:c @atom:ss @atom:cd - @angle:c3-sx-cd @atom:c3 @atom:sx @atom:cd - @angle:cd-sx-o @atom:cd @atom:sx @atom:o - @angle:c3-sy-cd @atom:c3 @atom:sy @atom:cd - @angle:ca-sy-cd @atom:ca @atom:sy @atom:cd - @angle:ca-sy-nf @atom:ca @atom:sy @atom:nf - @angle:cc-sy-nh @atom:cc @atom:sy @atom:nh - @angle:n3-sy-nf @atom:n3 @atom:sy @atom:nf - } # (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 1.0 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 4.8 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:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW - dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW - 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:* - @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:* - @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:* - @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:* - @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:* - @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:* - @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:* - @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:* - @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:* - @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:* - @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:* - @dihedral:X-c1-cc-X @atom:* @atom:c1 @atom:cc @atom:* - @dihedral:X-c1-cd-X @atom:* @atom:c1 @atom:cd @atom:* - @dihedral:X-c1-ce-X @atom:* @atom:c1 @atom:ce @atom:* - @dihedral:X-c1-cf-X @atom:* @atom:c1 @atom:cf @atom:* - @dihedral:X-c1-cu-X @atom:* @atom:c1 @atom:cu @atom:* - @dihedral:X-c1-cv-X @atom:* @atom:c1 @atom:cv @atom:* - @dihedral:X-c1-cx-X @atom:* @atom:c1 @atom:cx @atom:* - @dihedral:X-c1-cy-X @atom:* @atom:c1 @atom:cy @atom:* - @dihedral:X-c1-n-X @atom:* @atom:c1 @atom:n @atom:* - @dihedral:X-c1-n2-X @atom:* @atom:c1 @atom:n2 @atom:* - @dihedral:X-c1-n3-X @atom:* @atom:c1 @atom:n3 @atom:* - @dihedral:X-c1-n4-X @atom:* @atom:c1 @atom:n4 @atom:* - @dihedral:X-c1-na-X @atom:* @atom:c1 @atom:na @atom:* - @dihedral:X-c1-nb-X @atom:* @atom:c1 @atom:nb @atom:* - @dihedral:X-c1-nc-X @atom:* @atom:c1 @atom:nc @atom:* - @dihedral:X-c1-nd-X @atom:* @atom:c1 @atom:nd @atom:* - @dihedral:X-c1-ne-X @atom:* @atom:c1 @atom:ne @atom:* - @dihedral:X-c1-nf-X @atom:* @atom:c1 @atom:nf @atom:* - @dihedral:X-c1-nh-X @atom:* @atom:c1 @atom:nh @atom:* - @dihedral:X-c1-no-X @atom:* @atom:c1 @atom:no @atom:* - @dihedral:X-c1-oh-X @atom:* @atom:c1 @atom:oh @atom:* - @dihedral:X-c1-os-X @atom:* @atom:c1 @atom:os @atom:* - @dihedral:X-c1-p2-X @atom:* @atom:c1 @atom:p2 @atom:* - @dihedral:X-c1-pb-X @atom:* @atom:c1 @atom:pb @atom:* - @dihedral:X-c1-pc-X @atom:* @atom:c1 @atom:pc @atom:* - @dihedral:X-c1-pd-X @atom:* @atom:c1 @atom:pd @atom:* - @dihedral:X-c1-pe-X @atom:* @atom:c1 @atom:pe @atom:* - @dihedral:X-c1-pf-X @atom:* @atom:c1 @atom:pf @atom:* - @dihedral:X-c1-p3-X @atom:* @atom:c1 @atom:p3 @atom:* - @dihedral:X-c1-p4-X @atom:* @atom:c1 @atom:p4 @atom:* - @dihedral:X-c1-px-X @atom:* @atom:c1 @atom:px @atom:* - @dihedral:X-c1-p5-X @atom:* @atom:c1 @atom:p5 @atom:* - @dihedral:X-c1-py-X @atom:* @atom:c1 @atom:py @atom:* - @dihedral:X-c1-s2-X @atom:* @atom:c1 @atom:s2 @atom:* - @dihedral:X-c1-sh-X @atom:* @atom:c1 @atom:sh @atom:* - @dihedral:X-c1-ss-X @atom:* @atom:c1 @atom:ss @atom:* - @dihedral:X-c1-s4-X @atom:* @atom:c1 @atom:s4 @atom:* - @dihedral:X-c1-sx-X @atom:* @atom:c1 @atom:sx @atom:* - @dihedral:X-c1-s6-X @atom:* @atom:c1 @atom:s6 @atom:* - @dihedral:X-c1-sy-X @atom:* @atom:c1 @atom:sy @atom:* - @dihedral:X-c2-c2-X @atom:* @atom:c2 @atom:c2 @atom:* - @dihedral:X-c2-ce-X @atom:* @atom:c2 @atom:ce @atom:* - @dihedral:X-c2-cf-X @atom:* @atom:c2 @atom:cf @atom:* - @dihedral:X-ce-cf-X @atom:* @atom:ce @atom:cf @atom:* - @dihedral:X-ce-ce-X @atom:* @atom:ce @atom:ce @atom:* - @dihedral:X-cf-cf-X @atom:* @atom:cf @atom:cf @atom:* - @dihedral:X-cc-cd-X @atom:* @atom:cc @atom:cd @atom:* - @dihedral:X-cc-cc-X @atom:* @atom:cc @atom:cc @atom:* - @dihedral:X-cd-cd-X @atom:* @atom:cd @atom:cd @atom:* - @dihedral:X-c2-c3-X @atom:* @atom:c2 @atom:c3 @atom:* - @dihedral:X-c2-ca-X @atom:* @atom:c2 @atom:ca @atom:* - @dihedral:X-c2-n-X @atom:* @atom:c2 @atom:n @atom:* - @dihedral:X-c2-n2-X @atom:* @atom:c2 @atom:n2 @atom:* - @dihedral:X-c2-ne-X @atom:* @atom:c2 @atom:ne @atom:* - @dihedral:X-c2-nf-X @atom:* @atom:c2 @atom:nf @atom:* - @dihedral:X-ce-ne-X @atom:* @atom:ce @atom:ne @atom:* - @dihedral:X-cf-nf-X @atom:* @atom:cf @atom:nf @atom:* - @dihedral:X-c2-nc-X @atom:* @atom:c2 @atom:nc @atom:* - @dihedral:X-c2-nd-X @atom:* @atom:c2 @atom:nd @atom:* - @dihedral:X-cc-nd-X @atom:* @atom:cc @atom:nd @atom:* - @dihedral:X-cd-nc-X @atom:* @atom:cd @atom:nc @atom:* - @dihedral:X-cc-nc-X @atom:* @atom:cc @atom:nc @atom:* - @dihedral:X-cd-nd-X @atom:* @atom:cd @atom:nd @atom:* - @dihedral:X-c2-n3-X @atom:* @atom:c2 @atom:n3 @atom:* - @dihedral:X-c2-n4-X @atom:* @atom:c2 @atom:n4 @atom:* - @dihedral:X-c2-na-X @atom:* @atom:c2 @atom:na @atom:* - @dihedral:X-cc-na-X @atom:* @atom:cc @atom:na @atom:* - @dihedral:X-cd-na-X @atom:* @atom:cd @atom:na @atom:* - @dihedral:X-c2-nh-X @atom:* @atom:c2 @atom:nh @atom:* - @dihedral:X-c2-no-X @atom:* @atom:c2 @atom:no @atom:* - @dihedral:X-c2-oh-X @atom:* @atom:c2 @atom:oh @atom:* - @dihedral:X-c2-os-X @atom:* @atom:c2 @atom:os @atom:* - @dihedral:X-c2-p2-X @atom:* @atom:c2 @atom:p2 @atom:* - @dihedral:X-c2-pe-X @atom:* @atom:c2 @atom:pe @atom:* - @dihedral:X-c2-pf-X @atom:* @atom:c2 @atom:pf @atom:* - @dihedral:X-ce-pf-X @atom:* @atom:ce @atom:pf @atom:* - @dihedral:X-ce-pe-X @atom:* @atom:ce @atom:pe @atom:* - @dihedral:X-cf-pf-X @atom:* @atom:cf @atom:pf @atom:* - @dihedral:X-c2-pc-X @atom:* @atom:c2 @atom:pc @atom:* - @dihedral:X-c2-pd-X @atom:* @atom:c2 @atom:pd @atom:* - @dihedral:X-cc-pc-X @atom:* @atom:cc @atom:pc @atom:* - @dihedral:X-cc-pd-X @atom:* @atom:cc @atom:pd @atom:* - @dihedral:X-cd-pc-X @atom:* @atom:cd @atom:pc @atom:* - @dihedral:X-cd-pd-X @atom:* @atom:cd @atom:pd @atom:* - @dihedral:X-c2-p3-X @atom:* @atom:c2 @atom:p3 @atom:* - @dihedral:X-c2-p4-X @atom:* @atom:c2 @atom:p4 @atom:* - @dihedral:X-ce-p4-X @atom:* @atom:ce @atom:p4 @atom:* - @dihedral:X-cf-p4-X @atom:* @atom:cf @atom:p4 @atom:* - @dihedral:X-c2-px-X @atom:* @atom:c2 @atom:px @atom:* - @dihedral:X-ce-px-X @atom:* @atom:ce @atom:px @atom:* - @dihedral:X-cf-px-X @atom:* @atom:cf @atom:px @atom:* - @dihedral:X-c2-p5-X @atom:* @atom:c2 @atom:p5 @atom:* - @dihedral:X-ce-p5-X @atom:* @atom:ce @atom:p5 @atom:* - 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@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 (gaff_imp.py)") { - @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/long 9.0 10.0 10.0 - kspace_style pppm 0.0001 - - # NOTE: If you do not want to use long-range coulombic forces, - # comment out the two lines above and uncomment this line: - # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 - - 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 c54a380f62..0000000000 --- a/tools/moltemplate/common/graphene.lt +++ /dev/null @@ -1,55 +0,0 @@ -# The minimal unit cell for graphine contains only 2 atoms: -# (which I arbitrarily named "C1" and "C2") - -Graphene { - - # atomID molID atomType charge x y z - write("Data Atoms") { - $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 - $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 - } - - # Now define the "C" atom type - write_once("Data Masses") { - @atom:C 12.0 - } - write_once("In Settings") { - # i j epsilon sigma - pair_coeff @atom:C @atom:C lj/cut/coul/long 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 - } - write_once("In Init") { - # -- Default styles (used in this file for graphene carbon) -- - units real - atom_style full #(full enables you to to add other molecules later) - pair_style hybrid lj/cut/coul/long 10.0 - } -} # Graphene - - - - -# This is a 2-dimensional hexagonal unit cell. The unit vectors are: -# -# (2.4595121467478, 0, 0) -# (1.2297560733739, 2.13, 0) -# -# You can create a sheet of single-layer graphene this way: -# -# small_crystal = new Graphene [3].move(2.45951214, 0, 0) -# [3].move(1.229756, 2.13, 0) -# -# For thicker sheets, follow the instructions in the "graphite.lt" file. -# -# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. -# To increase it to 1.422 Angstroms, uncomment the following line: -# -# Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 -# -# You will have to change the unit cell lattice vectors (see above) accordingly diff --git a/tools/moltemplate/common/graphite.lt b/tools/moltemplate/common/graphite.lt deleted file mode 100644 index 49fb49fb08..0000000000 --- a/tools/moltemplate/common/graphite.lt +++ /dev/null @@ -1,61 +0,0 @@ -import "graphene.lt" # defines "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 [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet2[*][*].move(0, 1.42, 3.35) -# sheet3 = new Graphene [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# sheet3[*][*].move(0, -1.42, 6.70) -# etc... -# -# This should work fine. -# However, to build a thick sheet of graphite, it may be less trouble -# to use a 4-atom unit cell which includes two graphene layers. -# Here is one way to do that: - -Graphite inherits Graphene { - - # This allows us to access access the "@atom:C" carbon atom type - # whose properties are defined in the "Graphene" object (see "graphene.lt"). - # That atom is NOT globally defined. It belongs to the "Graphene" object. - # This is one way to access it. Alternately, you could redefine it here - - # 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 - } - - # Note: The first two lines in the "Data Atoms" section override the positions - # of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene" - # (which this object inherits). This is okay. - -} # Graphite - - - - - - -# This is a 3-dimensional hexagonal unit cell. The unit vectors are: -# -# (2.4595121467478, 0, 0 ) -# (1.2297560733739, 2.13, 0 ) -# ( 0, 0, 6.70) - -# Then you could create a thick sheet of graphite this way: -# -# graphite = new Graphite [10].move(2.4595121467478,0,0) -# [10].move(1.2297560733739,2.13,0) -# [5].move(0,0,6.70) -# -# (Your graphite slab will contain an even number of graphene sheets.) diff --git a/tools/moltemplate/common/images/graphene_unit_cell.jpg b/tools/moltemplate/common/images/graphene_unit_cell.jpg deleted file mode 100644 index 12dbf8fca27b11b0fd470210ddce55b065a5ea51..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 13144 zcmb7qg;QJ47jJO4AO(sR*A@zt;L-vKC4nTkm7>A5EfgtEaS2)+LU1cyTHM{exJ%Kt z*td`0n|Xi0JG*o5%-z{@&hFjWy`Rth{G0!`2B3zhfz<#wI5+@}hXVMw1W*Ow;o|jmpaQ<}zSOI{C%>I|| z|1&}&00AC8F)j|tLo<{bfP;sJi;s_oPe?$5PX++s;699ikOsg>1Qb)I)v<7+dlD$F zl8{GC&jqjPV0ix4J&{{NO4TDMfBlr?QEeyV3w>M9l%k2r&9eu8%s7DmMf-oT9`3mK z02~55!iP2~nuk=nX^+MxSQH# 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b/tools/moltemplate/common/oplsaa/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/common/oplsaa/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/common/oplsaa/README.TXT b/tools/moltemplate/common/oplsaa/README.TXT deleted file mode 100644 index 3bb903968a..0000000000 --- a/tools/moltemplate/common/oplsaa/README.TXT +++ /dev/null @@ -1,125 +0,0 @@ -NOTE: THE "oplsaa_moltemplate.py" SCRIPT HAS MOVED TO THE "../src/" DIRECTORY. - (In the past, it was located in this directory.) - ------------------------------ -Description: - -Unfortunately, moltemplate does not come with a file containing OPLSAA -paramters which is ready to use. You must build it yourself. -This directory has tools and instructions to explain how to do this. - ------------------------------ - -When you want to run a new simulation, you must download the full -"oplsaa.prm" force-field file (from the TINKER web site) and manually -delete all the atom types which you do not need. (See below.) -Then you must use the "oplsaa_moltemplate.py" script to create -"oplsaa.lt" file which moltemplate.sh needs. Then you must run moltemplate.sh. -You must do this for each new simulation you plan to run which uses OPLSAA. - ----- Details: ---- - - Download the original "oplsaa.prm" file here: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - or here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below). Finally, you must run the opls_moltemplate.py script this way: - - -python oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then, if necessary, move this file to wherever you plan to run moltemplate. - -There is a directory containing an example how to use this code located here: -examples/all_atom_examples/OPLSAA_force_field_examples/ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with ethylene and benzene you would delete every line -beginning with the word "atom", except for these four lines: - -# for ethylene: -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -# for benzene: -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "ethyelene.lt": - -Ethylene inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because the original "oplsaa.prm" file which we depend on -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Jason Lambert and Andrew Jewett -April, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com - diff --git a/tools/moltemplate/common/spce.lt b/tools/moltemplate/common/spce.lt deleted file mode 100644 index 1f0f0f61b5..0000000000 --- a/tools/moltemplate/common/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - 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 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - 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 0.0 - 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.) - } - - 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 # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/common/spce_ice_rect16.lt b/tools/moltemplate/common/spce_ice_rect16.lt deleted file mode 100644 index fb431cedee..0000000000 --- a/tools/moltemplate/common/spce_ice_rect16.lt +++ /dev/null @@ -1,81 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 16 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 7.832 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect16 { - - # Create a 3-dimensional array of 16 water molecules - - wat = new SPCE[4][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[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 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 3.545 1.970 - $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 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.371 1.711 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 2.611 3.291 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 1.305 0.390 - $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 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 5.221 0.390 - $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 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 4.287 1.711 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $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 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 2.611 4.070 - $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 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.972 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 3.545 5.391 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 0.371 5.651 - $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 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 4.287 5.651 - $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 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 5.221 6.972 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - } -} # SpceIceRect16 - -# 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/spce_ice_rect32.lt b/tools/moltemplate/common/spce_ice_rect32.lt deleted file mode 100644 index 7ddcb0adfe..0000000000 --- a/tools/moltemplate/common/spce_ice_rect32.lt +++ /dev/null @@ -1,129 +0,0 @@ -# This ice (1h) unit cell is rectangular and contains 32 water molecules. -# (Coordinates and cell dimensions converted were from a PDB file.) -# The dimensions of the unit cell (in Angstroms) are: 9.043 15.663 7.361 - - -import "spce.lt" # <-- define the "SPCE" molecule - -SpceIceRect32 { - - # Create a 3-dimensional array of 32 water molecules - - wat = new SPCE[4][4][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[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 0.322 2.144 1.970 - $atom:wat[0][0][0]/H2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.291 - $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 2.582 1.772 1.711 - $atom:wat[1][0][0]/H2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 1.305 0.390 - $atom:wat[2][0][0]/O $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 - $atom:wat[2][0][0]/H1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 - $atom:wat[2][0][0]/H2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 3.545 1.970 - $atom:wat[3][0][0]/O $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 - $atom:wat[3][0][0]/H1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 - $atom:wat[3][0][0]/H2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 0.371 1.711 - $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 1.940 5.688 1.711 - $atom:wat[0][1][0]/H2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.287 1.711 - $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 4.200 6.059 1.970 - $atom:wat[1][1][0]/H2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 - $atom:wat[2][1][0]/O $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 - $atom:wat[2][1][0]/H1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 - $atom:wat[2][1][0]/H2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 5.221 0.390 - $atom:wat[3][1][0]/O $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 - $atom:wat[3][1][0]/H1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 - $atom:wat[3][1][0]/H2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 - $atom:wat[0][2][0]/O $mol:wat[0][2][0] @atom:SPCE/O -0.8476 1.131 10.443 2.300 - $atom:wat[0][2][0]/H1 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 0.322 9.976 1.970 - $atom:wat[0][2][0]/H2 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 1.131 11.377 1.970 - $atom:wat[1][2][0]/O $mol:wat[1][2][0] @atom:SPCE/O -0.8476 3.391 9.137 1.381 - $atom:wat[1][2][0]/H1 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 2.582 9.604 1.711 - $atom:wat[1][2][0]/H2 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 3.391 8.203 1.711 - $atom:wat[2][2][0]/O $mol:wat[2][2][0] @atom:SPCE/O -0.8476 5.652 10.443 2.300 - $atom:wat[2][2][0]/H1 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 4.843 9.976 1.970 - $atom:wat[2][2][0]/H2 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 5.652 10.443 3.291 - $atom:wat[3][2][0]/O $mol:wat[3][2][0] @atom:SPCE/O -0.8476 7.912 9.137 1.381 - $atom:wat[3][2][0]/H1 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.103 9.604 1.711 - $atom:wat[3][2][0]/H2 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.912 9.137 0.390 - $atom:wat[0][3][0]/O $mol:wat[0][3][0] @atom:SPCE/O -0.8476 1.131 13.053 1.381 - $atom:wat[0][3][0]/H1 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.940 13.520 1.711 - $atom:wat[0][3][0]/H2 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.131 13.053 0.390 - $atom:wat[1][3][0]/O $mol:wat[1][3][0] @atom:SPCE/O -0.8476 3.391 14.358 2.300 - $atom:wat[1][3][0]/H1 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 4.200 13.891 1.970 - $atom:wat[1][3][0]/H2 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 3.391 15.292 1.970 - $atom:wat[2][3][0]/O $mol:wat[2][3][0] @atom:SPCE/O -0.8476 5.652 13.053 1.381 - $atom:wat[2][3][0]/H1 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 6.461 13.520 1.711 - $atom:wat[2][3][0]/H2 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 5.652 12.119 1.711 - $atom:wat[3][3][0]/O $mol:wat[3][3][0] @atom:SPCE/O -0.8476 7.912 14.358 2.300 - $atom:wat[3][3][0]/H1 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 8.721 13.891 1.970 - $atom:wat[3][3][0]/H2 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 7.912 14.358 3.291 - $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 2.144 5.391 - $atom:wat[0][0][1]/H2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.545 5.391 - $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 4.200 1.772 5.651 - $atom:wat[1][0][1]/H2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 0.371 5.651 - $atom:wat[2][0][1]/O $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 - $atom:wat[2][0][1]/H1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 - $atom:wat[2][0][1]/H2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 2.611 4.070 - $atom:wat[3][0][1]/O $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 - $atom:wat[3][0][1]/H1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 - $atom:wat[3][0][1]/H2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 1.305 6.972 - $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 0.322 5.688 5.651 - $atom:wat[0][1][1]/H2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.972 - $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 2.582 6.059 5.391 - $atom:wat[1][1][1]/H2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 - $atom:wat[2][1][1]/O $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 - $atom:wat[2][1][1]/H1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 - $atom:wat[2][1][1]/H2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 4.287 5.651 - $atom:wat[3][1][1]/O $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 - $atom:wat[3][1][1]/H1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 - $atom:wat[3][1][1]/H2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 - $atom:wat[0][2][1]/O $mol:wat[0][2][1] @atom:SPCE/O -0.8476 1.131 10.443 5.061 - $atom:wat[0][2][1]/H1 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.940 9.976 5.391 - $atom:wat[0][2][1]/H2 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.131 10.443 4.070 - $atom:wat[1][2][1]/O $mol:wat[1][2][1] @atom:SPCE/O -0.8476 3.391 9.137 5.981 - $atom:wat[1][2][1]/H1 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 4.200 9.604 5.651 - $atom:wat[1][2][1]/H2 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 3.391 9.137 6.972 - $atom:wat[2][2][1]/O $mol:wat[2][2][1] @atom:SPCE/O -0.8476 5.652 10.443 5.061 - $atom:wat[2][2][1]/H1 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 6.461 9.976 5.391 - $atom:wat[2][2][1]/H2 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 5.652 11.377 5.391 - $atom:wat[3][2][1]/O $mol:wat[3][2][1] @atom:SPCE/O -0.8476 7.912 9.137 5.981 - $atom:wat[3][2][1]/H1 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 8.721 9.604 5.651 - $atom:wat[3][2][1]/H2 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 7.912 8.203 5.651 - $atom:wat[0][3][1]/O $mol:wat[0][3][1] @atom:SPCE/O -0.8476 1.131 13.053 5.981 - $atom:wat[0][3][1]/H1 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 0.322 13.520 5.651 - $atom:wat[0][3][1]/H2 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 1.131 12.119 5.651 - $atom:wat[1][3][1]/O $mol:wat[1][3][1] @atom:SPCE/O -0.8476 3.391 14.358 5.061 - $atom:wat[1][3][1]/H1 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 2.582 13.891 5.391 - $atom:wat[1][3][1]/H2 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 3.391 14.358 4.070 - $atom:wat[2][3][1]/O $mol:wat[2][3][1] @atom:SPCE/O -0.8476 5.652 13.053 5.981 - $atom:wat[2][3][1]/H1 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 4.843 13.520 5.651 - $atom:wat[2][3][1]/H2 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 5.652 13.053 6.972 - $atom:wat[3][3][1]/O $mol:wat[3][3][1] @atom:SPCE/O -0.8476 7.912 14.358 5.061 - $atom:wat[3][3][1]/H1 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.103 13.891 5.391 - $atom:wat[3][3][1]/H2 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.912 15.292 5.391 - } -} # SpceIceRect32 - -# 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/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 4a792691e2..0000000000 --- a/tools/moltemplate/common/tip3p_1983.lt +++ /dev/null @@ -1,119 +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 2014-5, (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("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) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. 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 - ######################################################################### - #### 2) 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 - ######################################################################### - #### 3) 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 - ######################################################################### - - # 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.) - } - - - 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 - - bond_style hybrid harmonic - angle_style hybrid harmonic - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "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_1983_charmm.lt b/tools/moltemplate/common/tip3p_1983_charmm.lt deleted file mode 100644 index 1b89435be4..0000000000 --- a/tools/moltemplate/common/tip3p_1983_charmm.lt +++ /dev/null @@ -1,119 +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 2014-5, (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_charmm.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_CHARMM { - - 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) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. 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 - ######################################################################### - #### 2) 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 - ######################################################################### - #### 3) 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 - ######################################################################### - - # 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.) - } - - - write_once("In Init") { - # -- Default styles (for solo "TIP3P_1983_CHARMM" 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 - - bond_style hybrid harmonic - angle_style hybrid harmonic - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "TIP3P_1983_CHARMM" 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 0c8da1bc5b..0000000000 --- a/tools/moltemplate/common/tip3p_2004.lt +++ /dev/null @@ -1,107 +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 2014-5, (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_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("Data Atoms") { - $atom:O $mol:. @atom:O -0.830 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.415 0.756950327 0.00000 0.5858822766 - $atom:H2 $mol:. @atom:H 0.415 -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) The original Jorgensen 1983 and 2004 Price & Brooks models have no - # mixed OH or HH interactions. For this behavior, uncomment these lines: - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.00 0.4000 - pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.00 1.7753 - ######################################################################### - #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter - #pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.0836 1.7753 #arithmetic - ######################################################################### - #### 3) 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/long 0.0460 0.4000 - #pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.0836 1.1226 #geometric - ######################################################################### - - # 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.) - } - - - 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 - - # Note: in the LAMMPS "peptide" example, they use these parameters: - # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 - - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # "TIP3P_2004" water molecule type - diff --git a/tools/moltemplate/common/trappe1998.lt b/tools/moltemplate/common/trappe1998.lt deleted file mode 100644 index 1227b2aeba..0000000000 --- a/tools/moltemplate/common/trappe1998.lt +++ /dev/null @@ -1,53 +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("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 - } - - # Optional: Create a group corresponding to atoms used by the TraPPE force- - # field. (This is useful if you mix force-fields together.) - - write_once("In Settings") { - group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4 - } - - 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 - } - -} # class TraPPE - diff --git a/tools/moltemplate/common/watmw.lt b/tools/moltemplate/common/watmw.lt deleted file mode 100644 index f4eedc4049..0000000000 --- a/tools/moltemplate/common/watmw.lt +++ /dev/null @@ -1,77 +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). - -#### -# -# NOTE: THIS FILE IS INTENDED FOR SIMULATIONS OF PURE WATER ONLY. -# IF YOU HAVE OTHER ATOMS IN YOUR SYSTEM (BESIDES WATER), -# YOU MUST REPLACE THIS LINE: -# -# pair_coeff * * sw system.in.sw mW -# -# WITH THIS LINE: -# -# pair_coeff * * sw system.in.sw mW NULL NULL NULL -# -# ...IN THE FILE BELOW. -# -# (Note:The number of "NULL" entries in the list should match the -# number of other atom types defined somewhere in your simulation. -# In the "3bodyWater+hydrocarbons_MW+TraPPE" example, there are 3 -# types of carbon defined in "trappe1998.lt", so "NULL" appears 3 times. -#### - - - - -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 # SEE COMMENT ABOVE - - # -- 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/README.TXT b/tools/moltemplate/examples/README.TXT deleted file mode 100644 index e3602541c7..0000000000 --- a/tools/moltemplate/examples/README.TXT +++ /dev/null @@ -1,24 +0,0 @@ -These are examples for the "moltemplate" molecule builder for LAMMPS. -http://www.moltemplate.org - -Each directory contains one or more examples. - -Each example directory contains: - - images/ This folder has pictures of the molecules in the system - moltemplate_files/ This folder contains LT files and other auxiliary files - README_setup.sh Instructions for how to use moltemplate (executable) - README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD - - ...and one or more LAMMPS input scripts with names like - - run.in.min - run.in.npt - run.in.nvt - -You can run these scripts using - lmp_linux -i run.in.npt -(The name of your lammps binary, "lmp_linux" in this example, may vary. - Sometimes, these scripts must be run in a certain order. For example - it may be necessary to run run.in.min to minimize the system before you can use run.in.npt, and later run.in.nvt. The README_run.sh file in each subdirectory - specifies indicates the order. These files have not been optimized.) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/WARNING.TXT deleted file mode 100644 index 9d6d0e1b35..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/WARNING.TXT +++ /dev/null @@ -1,54 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the GAFF -force field, prepared using moltemplate. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of AmberTools/AMBER. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2013-12-01) - - ---- Charge --- - -Some force-fields (such as OPLSAA) can assign charge based on atom type. -But AMBER simulations, charge is usually assigned using AmberTools which -typically estimates partial charges using quantum chemistry. - -You must assign partial charges to each atom or LAMMPS will crash -when it discovers your system has no charged particles. -(To disable this, change the pair_style to lj/cut or something similar.) - -You have to assign charge manually, just as you would for an ordinary molecule. - -(For example, charges are explicitly assigned to each atom in these files: - waterTIP3P+isobutane/moltemplate_files/isobutane.lt - hexadecane/moltemplate_files/ch2group.lt - hexadecane/moltemplate_files/ch3group.lt) - -(How you do this is up to you. In these examples, I obtained -partial charges from the OPLSAA parameter file located here: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm) - ---- 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 --- - -LAMMPS input scripts prepared using moltemplate contain the entire contents -of the GAFF force-field, even when simulating small systems with just a few -atom types. - -This is harmless, but if you want to get rid of this extra information, -follow the README instructions in the "optional_cleanup" directories. - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT deleted file mode 100644 index 32252bad09..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README.TXT +++ /dev/null @@ -1,24 +0,0 @@ - -This is an example of how to use the OPLSAA force-field in LAMMPS -(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool) - -This example also shows how to use moltemplate in combination with PACKMOL. -(PACKMOL is a useful program for generating atomic coordinates. In this example, - moltemplate.sh is only used to create the topology, force-field and charges, - and PACKMOL generates the coordinates, which moltemplate reads (in "step 1"). - Moltemplate can also be used for generating atomic coordinates, especially - for mixing many small molecules together, as we do in this example. However - I wanted to demonstrate how to combine PACKMOL with moltemplate.sh. - In some other scenarios, such as protein solvation, PACKMOL does a much - better job than moltemplate.) - -As of 2014-4-06, this code has not been tested for accuracy. -(See the WARNING.TXT file.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh deleted file mode 100755 index 510ae9b400..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_setup.sh +++ /dev/null @@ -1,32 +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. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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 ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in GAFF which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/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/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt deleted file mode 100644 index 31536f5f28..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/benzene.lt +++ /dev/null @@ -1,49 +0,0 @@ - -import "gaff.lt" - -# From "gaff.lt": -# @atom:ca # Sp2 C in pure aromatic systems -# @atom:ha # H bonded to aromatic carbon -# -# I looked up the charge of each atom using the OPLSAA parameters -# from the "oplsaa.prm" file distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# --------------------------------------------------------------- -# This is NOT how AmberTools assigns charge, and it will NOT -# reproduce the behavior of AMBER force-fields. - - -Benzene inherits GAFF { - - # atomID molID atomType charge X Y Z - write('Data Atoms') { - $atom:C1 $mol @atom:ca -0.115 5.274 1.999 -8.568 - $atom:C2 $mol @atom:ca -0.115 6.627 2.018 -8.209 - $atom:C3 $mol @atom:ca -0.115 7.366 0.829 -8.202 - $atom:C4 $mol @atom:ca -0.115 6.752 -0.379 -8.554 - $atom:C5 $mol @atom:ca -0.115 5.399 -0.398 -8.912 - $atom:C6 $mol @atom:ca -0.115 4.660 0.791 -8.919 - $atom:H11 $mol @atom:ha 0.115 4.704 2.916 -8.573 - $atom:H21 $mol @atom:ha 0.115 7.101 2.950 -7.938 - $atom:H31 $mol @atom:ha 0.115 8.410 0.844 -7.926 - $atom:H41 $mol @atom:ha 0.115 7.322 -1.296 -8.548 - $atom:H51 $mol @atom:ha 0.115 4.925 -1.330 -9.183 - $atom:H61 $mol @atom:ha 0.115 3.616 0.776 -9.196 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/system.lt deleted file mode 100644 index 002c538dad..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,14 +0,0 @@ -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 64.00 xlo xhi - 0.0 64.00 ylo yhi - 0.0 64.00 zlo zhi -} - -benzenes = new Benzene [8].move(8,0,0) - [8].move(0,8,0) - [8].move(0,0,8) - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh deleted file mode 100755 index 3251991775..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/optional_cleanup/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,63 +0,0 @@ - # MOST USERS CAN IGNORE THIS FILE - # - # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file - # which are created by moltemplate.sh contain a lot of irrelevant information, - # such as definition of parameters for atom types not present in the current - # system. This extra information takes up about 1 MB. - # - # This appears to be harmless. - # (Loading this extra information does not seem to slow down LAMMPS.) - # - # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - # - # However if you want to eliminate this junk from these files - # For now, we can strip this out using ltemplify.py to build a new .lt file. - # - # NOTE: If you decide to use this script, it was meant to be run it from - # the parent directory (../) (If you run it from somewhere else, be sure to - # modify the "PATH_TO_DATA_FILE" and "PATH_TO_OUTPUT_TTREE" variables below.) - # - # I suggest you do this in a temporary_directory - - PATH_TO_DATA_FILE="." - - pushd "$PATH_TO_DATA_FILE" - - mkdir new_lt_file - cd new_lt_file/ - - # now run ltemplify.py - - ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt - - # 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. - # If you did NOT throw away the "Data Boundary" file usually located in - # "moltemplate_files/output_ttree/Data Boundary" - # then you can copy that information from this file into system.lt - - PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree" - - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "$PATH_TO_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." - - # That's it. The new "system.data" and system.in.* files should - # be ready to run in LAMMPS. - - # Now copy the system.data and system.in.* files to the place where - # you plan to run LAMMPS - mv -f system.data system.in.* ../ - cd ../ - - # Now delete all of the temporary files we generated - rm -rf new_lt_file/ - popd - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.npt deleted file mode 100644 index b2ee94440a..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.npt +++ /dev/null @@ -1,72 +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 the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -thermo 100 -dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "---------------------------------------------------------------------------" - - -fix 1 all momentum 100 linear 0 0 0 -fix fxlan all langevin 1000.0 1000.0 5000.0 123456 # temp: 1000 K -fix fxnve all nve - -run 20000 -unfix fxlan -unfix fxnve - - - -print "---------------------------------------------------------------------------" -print "Optional: use short high pressure run to get rid of small bubbles." -print " (In case there are any. I'm not certain there are." -print " Later we will restore ordinary pressure.)" -print "---------------------------------------------------------------------------" -fix fxlan all langevin 298.0 298.0 5000 123456 # temp: 298 K -fix fxnph all nph iso 500.0 500.0 1000.0 # pressure: 500 barr - -run 80000 -unfix fxlan -unfix fxnph - - - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -# temperature: 298 K, pressure: 1 barr -fix fxnpt all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 -#thermo_modify flush yes - -run 5000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.nvt deleted file mode 100644 index 3901723ddd..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/benzene/run.in.nvt +++ /dev/null @@ -1,51 +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 the file as a script using ./README_setup.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" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (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 5000 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 - -run 200000 - -write_restart system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT deleted file mode 100644 index 32252bad09..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README.TXT +++ /dev/null @@ -1,24 +0,0 @@ - -This is an example of how to use the OPLSAA force-field in LAMMPS -(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool) - -This example also shows how to use moltemplate in combination with PACKMOL. -(PACKMOL is a useful program for generating atomic coordinates. In this example, - moltemplate.sh is only used to create the topology, force-field and charges, - and PACKMOL generates the coordinates, which moltemplate reads (in "step 1"). - Moltemplate can also be used for generating atomic coordinates, especially - for mixing many small molecules together, as we do in this example. However - I wanted to demonstrate how to combine PACKMOL with moltemplate.sh. - In some other scenarios, such as protein solvation, PACKMOL does a much - better job than moltemplate.) - -As of 2014-4-06, this code has not been tested for accuracy. -(See the WARNING.TXT file.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh deleted file mode 100755 index 510ae9b400..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_setup.sh +++ /dev/null @@ -1,32 +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. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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 ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in GAFF which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/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/force_field_AMBER/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/images/benzene.jpg deleted file mode 100644 index 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z;1#!CmG#@M#m!7!c6eTAq$>ppzY^`={(F*KoQJGJoAhay4|;G{qFO?rA0U}{)R~|) zx=*6-qTLu7ysO@Vu|yGu*aw5Y$LxMY&_xqlb6#0QOvnN;g~3&IUCX0k8n^}!(!`-= zg<`G&PZCm{-dwW4{6{@j0N1pkiKc6BFSTY$f>GB+QBY6gYB)no&-bB();T2X0Xa$% Z_8E$|x@U1kuTPi)sr*+0A7~zz{ttLQH(&q& diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt deleted file mode 100644 index f4a560ad03..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt +++ /dev/null @@ -1,47 +0,0 @@ -import "gaff.lt" - -# 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 "ca", "ha", as well as the bonded -# and non-bonded interactions between them (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - -Benzene inherits GAFF { - - write('Data Atoms') { - $atom:C1 $mol @atom:ca 0.115 5.274 1.999 -8.568 - $atom:C2 $mol @atom:ca 0.115 6.627 2.018 -8.209 - $atom:C3 $mol @atom:ca 0.115 7.366 0.829 -8.202 - $atom:C4 $mol @atom:ca 0.115 6.752 -0.379 -8.554 - $atom:C5 $mol @atom:ca 0.115 5.399 -0.398 -8.912 - $atom:C6 $mol @atom:ca 0.115 4.660 0.791 -8.919 - $atom:H11 $mol @atom:ha -0.115 4.704 2.916 -8.573 - $atom:H21 $mol @atom:ha -0.115 7.101 2.950 -7.938 - $atom:H31 $mol @atom:ha -0.115 8.410 0.844 -7.926 - $atom:H41 $mol @atom:ha -0.115 7.322 -1.296 -8.548 - $atom:H51 $mol @atom:ha -0.115 4.925 -1.330 -9.183 - $atom:H61 $mol @atom:ha -0.115 3.616 0.776 -9.196 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm deleted file mode 100644 index 8493a39f6c..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA/oplsaa_subset.prm +++ /dev/null @@ -1,94 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 88 3.5500 0.0760 -vdw 89 2.4200 0.0300 -vdw 90 3.5500 0.0700 -vdw 91 2.4200 0.0300 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 88 -0.2300 -charge 89 0.1150 -charge 90 -0.1150 -charge 91 0.1150 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt deleted file mode 100644 index 2b1c759218..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/ethylene.lt +++ /dev/null @@ -1,38 +0,0 @@ -import "gaff.lt" - -# 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 "c2", "hc", as well as the bonded -# and non-bonded interactions between them (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - - -Ethylene inherits GAFF { - - # atom-id mol-id atom-type charge X Y Z - - write('Data Atoms') { - $atom:C1 $mol @atom:c2 -0.23 -0.6695 0.000000 0.000000 - $atom:C2 $mol @atom:c2 -0.23 0.6695 0.000000 0.000000 - $atom:H11 $mol @atom:hc 0.115 -1.234217 -0.854458 0.000000 - $atom:H12 $mol @atom:hc 0.115 -1.234217 0.854458 0.000000 - $atom:H21 $mol @atom:hc 0.115 1.234217 -0.854458 0.000000 - $atom:H22 $mol @atom:hc 0.115 1.234217 0.854458 0.000000 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C1H2 $atom:C1 $atom:H12 - $bond:C2H1 $atom:C2 $atom:H21 - $bond:C2H2 $atom:C2 $atom:H22 - } - -} # Ethylene - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt deleted file mode 100644 index f9984a1bb8..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -import "ethylene.lt" # <- defines the "Ethylene" molecule type. -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 80.00 xlo xhi - 0.0 80.00 ylo yhi - 0.0 80.00 zlo zhi -} - -# Create 1000 ethylenes and 500 benzenes - -ethylenes = new Ethylene[10].move(8.0, 0, 0) - [10].move(0, 8.0, 0) - [10].move(0, 0, 8.0) - -benzenes = new Benzene[10].move(8.0, 0, 0) - [10].move(0, 8.0, 0) - [5].move(0, 0, 16.0) - -# Now shift the positions of all of the benzene molecules, -# to reduce the chance that they overlap with the ethylene molecules. - -benzenes[*][*][*].move(4.0, 4.0, 4.0) - -# Note: There is also an example in the OPLSAA directory which shows how to -# generate the coordinates using PACKMOL. That allows us to omit all of -# the coordinates and .move() commands. (This works with AMBER/GAFF too.) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh deleted file mode 100755 index 3251991775..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/optional_cleanup/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,63 +0,0 @@ - # MOST USERS CAN IGNORE THIS FILE - # - # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file - # which are created by moltemplate.sh contain a lot of irrelevant information, - # such as definition of parameters for atom types not present in the current - # system. This extra information takes up about 1 MB. - # - # This appears to be harmless. - # (Loading this extra information does not seem to slow down LAMMPS.) - # - # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - # - # However if you want to eliminate this junk from these files - # For now, we can strip this out using ltemplify.py to build a new .lt file. - # - # NOTE: If you decide to use this script, it was meant to be run it from - # the parent directory (../) (If you run it from somewhere else, be sure to - # modify the "PATH_TO_DATA_FILE" and "PATH_TO_OUTPUT_TTREE" variables below.) - # - # I suggest you do this in a temporary_directory - - PATH_TO_DATA_FILE="." - - pushd "$PATH_TO_DATA_FILE" - - mkdir new_lt_file - cd new_lt_file/ - - # now run ltemplify.py - - ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt - - # 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. - # If you did NOT throw away the "Data Boundary" file usually located in - # "moltemplate_files/output_ttree/Data Boundary" - # then you can copy that information from this file into system.lt - - PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree" - - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "$PATH_TO_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." - - # That's it. The new "system.data" and system.in.* files should - # be ready to run in LAMMPS. - - # Now copy the system.data and system.in.* files to the place where - # you plan to run LAMMPS - mv -f system.data system.in.* ../ - cd ../ - - # Now delete all of the temporary files we generated - rm -rf new_lt_file/ - popd - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.npt deleted file mode 100644 index 9e529624d5..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.npt +++ /dev/null @@ -1,53 +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 the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "(This is not really necessary, but it seems to speed up equilibration.)" -print "---------------------------------------------------------------------------" - -fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K -fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 barr -run 2000 -unfix fxlan -unfix fxnph - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz -# temperature: 300 K, pressure: 50 barr -fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.nvt deleted file mode 100644 index 15283ff82b..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/ethylene+benzene/run.in.nvt +++ /dev/null @@ -1,46 +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 the file as a script using ./README_setup.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" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (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 5000 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 - -run 200000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README.TXT deleted file mode 100644 index 64ec594c6e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/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/force_field_AMBER/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh deleted file mode 100755 index 510ae9b400..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_setup.sh +++ /dev/null @@ -1,32 +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. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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 ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in GAFF which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/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/force_field_AMBER/hexadecane/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/WARNING.TXT deleted file mode 100644 index def26ba765..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/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/force_field_AMBER/hexadecane/images/hexadecane_12x12x2_t=0_LR.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/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/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt deleted file mode 100644 index 69978eecae..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch2group.lt +++ /dev/null @@ -1,59 +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", "hc", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). - -# Atom charges were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - - -CH2 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 -0.120 0.000 0.000 0.000 - $atom:H1 $mol:... @atom:hc 0.060 0.000 0.63104384422426 0.892430762954 - $atom:H2 $mol:... @atom:hc 0.060 0.000 0.63104384422426 -0.892430762954 - } - - # Note: The "..." in "$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 - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (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/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index ef431f8d75..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,65 +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", "hc", as well as the force-field -# parameters for bonded and non-bonded interactions between them -# (and many other atoms). -# -# Moltemplate is only a simple text manipulation tool. It cannot -# calculate atomic charge using quantom chemistry methods. -# Atom charges for this example were taken from the OPLSAA force field file: -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# However, normally simulations in AMBER are assigned charges using the -# "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. - - -CH3 inherits GAFF { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:c3 -0.180 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 -0.8924307629540046 - $atom:H3 $mol:... @atom:hc 0.060 -0.8924307629540046 -0.6310438442242609 0.000000 - } - - # Note: The "..." in "$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 $atom:H3 - } - -} # CH3 - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index d28502f486..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,89 +0,0 @@ -# This example looks complicated because I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "gaff.lt" # load the "GAFF" force-field information -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Hexadecane inherits GAFF { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - - # Now create an array of 16 "CH2" objects distributed along the X axis - - monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) - - # Each monomer is rotated 180 degrees with respect to the previous - # monomer, and then moved 1.2533223 Angstroms down the X 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] - monomers[0] = new CH3 - monomers[15] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) - - # Note: 18.7998345 = (16-1) * 1.2533223 - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/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:monomers[15]/C - } - -} # Hexadecane - - - - - - - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# -# 1.2533223 = DeltaXc = how far each CH2 group is shifted along -# the X axis (in Angstoms). -# 0.4431163 = DeltaYc/2 = lateral displacement of carbons away -# from the central axis. (See below.) -# -# 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/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/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/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh deleted file mode 100755 index 3251991775..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/optional_cleanup/README_remove_irrelevant_info.sh +++ /dev/null @@ -1,63 +0,0 @@ - # MOST USERS CAN IGNORE THIS FILE - # - # Unfortunately, as of 2014-4-19, the system.data and system.in.settings file - # which are created by moltemplate.sh contain a lot of irrelevant information, - # such as definition of parameters for atom types not present in the current - # system. This extra information takes up about 1 MB. - # - # This appears to be harmless. - # (Loading this extra information does not seem to slow down LAMMPS.) - # - # --------- OPTIONAL STEPS FOR STRIPPING OUT JUNK --------- - # - # However if you want to eliminate this junk from these files - # For now, we can strip this out using ltemplify.py to build a new .lt file. - # - # NOTE: If you decide to use this script, it was meant to be run it from - # the parent directory (../) (If you run it from somewhere else, be sure to - # modify the "PATH_TO_DATA_FILE" and "PATH_TO_OUTPUT_TTREE" variables below.) - # - # I suggest you do this in a temporary_directory - - PATH_TO_DATA_FILE="." - - pushd "$PATH_TO_DATA_FILE" - - mkdir new_lt_file - cd new_lt_file/ - - # now run ltemplify.py - - ltemplify.py ../system.in.init ../system.in.settings ../system.data > system.lt - - # 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. - # If you did NOT throw away the "Data Boundary" file usually located in - # "moltemplate_files/output_ttree/Data Boundary" - # then you can copy that information from this file into system.lt - - PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree" - - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "$PATH_TO_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." - - # That's it. The new "system.data" and system.in.* files should - # be ready to run in LAMMPS. - - # Now copy the system.data and system.in.* files to the place where - # you plan to run LAMMPS - mv -f system.data system.in.* ../ - cd ../ - - # Now delete all of the temporary files we generated - rm -rf new_lt_file/ - popd - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.npt deleted file mode 100644 index a1b9345229..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.npt +++ /dev/null @@ -1,86 +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 the file as a script using ./README_setup.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 4000 - -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 50000 -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 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.nvt deleted file mode 100644 index 0bb7699896..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/hexadecane/run.in.nvt +++ /dev/null @@ -1,43 +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 the file as a script using ./README_setup.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/force_field_AMBER/waterTIP3P+isobutane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT deleted file mode 100644 index 2e8cef3078..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README.TXT +++ /dev/null @@ -1,51 +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. - AS OF 2014-4-19, these features have not been tested. - 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). - PLEASE REPORT BUGS AND/OR SEND CORRECTIONS. -A 2014-4-19 - ------------------ CHARGE ---------------------- - -NOTE: The GAFF force-field DOES NOT ASSIGN ATOM CHARGE. - In this example, atom charges were taken from the OPLSAA force field file: - http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This is not the charge in AMBER simunlations is typically assigned. - (As of 2014, it is assigned using the "HF/6-31G* RESP2" or "AM1-BCC3" - methods using AmberTools (which are not available in moltemplate). - http://ambermd.org/doc6/html/AMBER-sh-19.4.html - http://ambermd.org/tutorials/basic/tutorial4b/) - - --------- 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/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh deleted file mode 100755 index 510ae9b400..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh +++ /dev/null @@ -1,32 +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. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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 ../ - - -# Optional: -# Note: The system.data and system.in.settings files contain extra information -# for atoms defined in GAFF which you are not using in this simulation. This -# is harmless, but if you to delete this information from your -# system.in.settings and system.in.data files, follow the instructions in -# this script: "optional_cleanup/README_remove_irrelevant_info.sh" diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/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/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg deleted file mode 100644 index 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in the local directory. - - # The ltemplify.py script also does not copy the boundary dimensions. - # We must do this manually. - # If you did NOT throw away the "Data Boundary" file usually located in - # "moltemplate_files/output_ttree/Data Boundary" - # then you can copy that information from this file into system.lt - - PATH_TO_OUTPUT_TTREE="../moltemplate_files/output_ttree" - - echo "write_once(\"Data Boundary\") {" >> system.lt - cat "$PATH_TO_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." - - # That's it. The new "system.data" and system.in.* files should - # be ready to run in LAMMPS. - - # Now copy the system.data and system.in.* files to the place where - # you plan to run LAMMPS - mv -f system.data system.in.* ../ - cd ../ - - # Now delete all of the temporary files we generated - rm -rf new_lt_file/ - popd - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt deleted file mode 100644 index b4e4078891..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.npt +++ /dev/null @@ -1,44 +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 the file as a script using ./README_setup.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. -# fShakeTIP3P was defined in system.in.settings. It is incompatible with "minimize". -unfix fShakeTIP3P -minimize 1.0e-4 1.0e-6 100000 400000 -# Now read "system.in.settings" in order to redefine fShakeTIP3P again: -include system.in.settings - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 500 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 -#thermo_modify flush yes - -run 40000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt deleted file mode 100644 index 602b8c3295..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt +++ /dev/null @@ -1,52 +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 the file as a script using ./README_setup.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 ------------------------------- - -# COMMENTING OUT MINIMIZATION STEPS: -# If you are reading the coordinates generated by the NPT run -# then you should not need to minimize the system beforehand. -# -- minimization protocol -- -## ("fix shake" is incompatible with "minimize".) -#unfix fShakeTIP3P -#minimize 1.0e-4 1.0e-6 100000 400000 -## Now read "system.in.settings" in order to redefine fShakeTIP3P 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 -#thermo_modify flush yes - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT deleted file mode 100644 index e95cac1925..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/WARNING.TXT +++ /dev/null @@ -1,29 +0,0 @@ -# -------- WARNING: -------- - -This directory contains some examples of all-atom simulations using the OPLSAA -force field, prepared using Jason Lambert's oplsaa_moltemplate.py conversion -tool, and moltemplate. - -This software is experimental, and the force-fields and equilbration protocols -have not been tested carefully by me. There is no gaurantee that simulations -prepared using moltemplate will reproduce the behavior of other MD codes. - -# -------- REQUEST FOR HELP: -------- - -If you notice a problem with these examples, please report it. -Peer-review is the only way to improve this software (or any software). -Other suggestions are also welcome! - -(Contact jewett.aij@gmail.com, 2014-4-19) - ---- Improper angles --- - -I am also uncertain whether the improper angle interactions generated by -moltemplate are equivalent to those generated by BOSS or other molecule -builders. (I think they are, but I am worried that we might have listed -the atom types in the wrong order. Let us know if you see discrepancies -between what moltemplate and other molecule builders generates.) - ------------ -For more details how to use the OPLSAA force-field, read the "README.TXT" -file located in "ethylene/moltemplate_files/oplsaa_lt_generator/README.TXT" diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT deleted file mode 100644 index dfbbda86df..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README.TXT +++ /dev/null @@ -1,78 +0,0 @@ -This example is a simple simulation of a long alkane chain, -in a vacuum at room temperature using the OPLSAA force field. - - -NOTE: This particular file contains instructions for how to build molecules - using the OPLSAA force-field. However, moltemplate is not limited to - OPLSAA. Moltemplate allows users to access any of the force-field - styles available in LAMMPS (including custom, user-defined force-fields). - - --------- INSTRUCTIONS FOR USING OPLSAA WITH YOUR OWN MOLECULES: -------- - -1) Download the "oplsaa.prm" file containing the OPLSAA force field -parameters. I do not have permission to distribute this file, -but you can download the latest version from one of these URLS: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -2) Create the "oplsaa_subset.prm" file by making a copy of the "oplsaa.prm" -file, renaming it to "oplsaa_subset.prm", and deleting the atoms you don't need. -For example, if you are building a simple alkane chain, you would delete every -line beginning with the word "atom", except for these three lines: - -atom 80 13 CT "Alkane CH3-" 6 12.011 4 -atom 81 13 CT "Alkane -CH2-" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - -(Leave the rest of the file unmodified.) - - -3) Create the "oplsaa.lt" file using this command: - -oplsaa_moltemplate.py oplsaa_subset.prm - - (Credit to Jasen Lambert for contributing this useful script.) - - -4) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -5) -To run LAMMPS, you must make sure LAMMPS was built with the "USER-MISC" package. -(because oplsaa_moltemplate.py 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 - - -6) Run LAMMPS in this order: - -lmp_g++ -i run.in.min # minimize the energy (to avoid atom overlap) before... -lmp_g++ -i run.in.nvt # running the simulation at constant temperature - -(Replace "lmp_g++" with the name of the LAMMPS executable you are using.) - ----- Details ---- - -The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains -use the OPLSAA force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "oplsaa.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "alkane50.lt" files all refer to "oplsaa.lt", -(as well as the "OPLSAA" force-field object which it defines). Excerpt: - -import "oplsaa.lt" -CH2 inherits OPLSAA { ... -CH3 inherits OPLSAA { ... -Alkane50 inherits OPLSAA { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the molecule examples which come with moltemplate do this.) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh deleted file mode 100755 index 2c3c217135..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_setup.sh +++ /dev/null @@ -1,36 +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 - - # Create the "oplsaa.lt" file which moltemplate will need - - cd oplsaa_lt_generator/ - oplsaa_moltemplate.py oplsaa_subset.prm - mv -f oplsaa.lt .. - cd .. - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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/ - - # Optional: - # Delete the "oplsaa.lt" file: - rm -f oplsaa.lt - - - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/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/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg deleted file mode 100644 index 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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/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg deleted file mode 100644 index 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z;1#!CmG#@M#m!7!c6eTAq$>ppzY^`={(F*KoQJGJoAhay4|;G{qFO?rA0U}{)R~|) zx=*6-qTLu7ysO@Vu|yGu*aw5Y$LxMY&_xqlb6#0QOvnN;g~3&IUCX0k8n^}!(!`-= zg<`G&PZCm{-dwW4{6{@j0N1pkiKc6BFSTY$f>GB+QBY6gYB)no&-bB();T2X0Xa$% Z_8E$|x@U1kuTPi)sr*+0A7~zz{ttLQH(&q& diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt deleted file mode 100644 index 1293cb1e4d..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/benzene.lt +++ /dev/null @@ -1,45 +0,0 @@ -import "oplsaa.lt" - -# The "oplsaa.lt" file contains force-field definitions and masses for the -# atoms in your system. See oplsaa_lt_generator/README.TXT for details. - -# Note: -# Atom type @atom:90 corresponds to "Aromatic C" -# Atom type @atom:91 corresponds to "Aromatic H-C" - -Benzene inherits OPLSAA { - - write('Data Atoms') { - $atom:C1 $mol @atom:90 0.00 5.274 1.999 -8.568 # "Aromatic C" - $atom:C2 $mol @atom:90 0.00 6.627 2.018 -8.209 # "Aromatic C" - $atom:C3 $mol @atom:90 0.00 7.366 0.829 -8.202 # "Aromatic C" - $atom:C4 $mol @atom:90 0.00 6.752 -0.379 -8.554 # "Aromatic C" - $atom:C5 $mol @atom:90 0.00 5.399 -0.398 -8.912 # "Aromatic C" - $atom:C6 $mol @atom:90 0.00 4.660 0.791 -8.919 # "Aromatic C" - $atom:H11 $mol @atom:91 0.00 4.704 2.916 -8.573 # "Aromatic H-C" - $atom:H21 $mol @atom:91 0.00 7.101 2.950 -7.938 # "Aromatic H-C" - $atom:H31 $mol @atom:91 0.00 8.410 0.844 -7.926 # "Aromatic H-C" - $atom:H41 $mol @atom:91 0.00 7.322 -1.296 -8.548 # "Aromatic H-C" - $atom:H51 $mol @atom:91 0.00 4.925 -1.330 -9.183 # "Aromatic H-C" - $atom:H61 $mol @atom:91 0.00 3.616 0.776 -9.196 # "Aromatic H-C" - } - # Note: You don't have to specify the charge in this example because - # we are using the OPLSAA force-field assigns this by atom-type. - # Just leave these numbers as 0.00 for now. - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt deleted file mode 100644 index 626c731b02..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt +++ /dev/null @@ -1,43 +0,0 @@ -import "oplsaa.lt" - -# The "oplsaa.lt" file contains force-field definitions and masses for the -# atoms in your system. See oplsaa_lt_generator/README.TXT for details. - -# Note: -# Atom type 88 corresponds to "Alkene H2-C=" -# Atom type 89 corresponds to "Alkene H-C=" - - - -Ethylene inherits OPLSAA { - - # atom-id mol-id atom-type charge X Y Z - - write('Data Atoms') { - $atom:C1 $mol @atom:88 0.00 -0.6695 0.000000 0.000000 - $atom:C2 $mol @atom:88 0.00 0.6695 0.000000 0.000000 - $atom:H11 $mol @atom:89 0.00 -1.234217 -0.854458 0.000000 - $atom:H12 $mol @atom:89 0.00 -1.234217 0.854458 0.000000 - $atom:H21 $mol @atom:89 0.00 1.234217 -0.854458 0.000000 - $atom:H22 $mol @atom:89 0.00 1.234217 0.854458 0.000000 - } - # Note: You don't have to specify the charge in this example because - # we are using the OPLSAA force-field assigns this by atom-type. - # Just leave these numbers as 0.00 for now. - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C1H2 $atom:C1 $atom:H12 - $bond:C2H1 $atom:C2 $atom:H21 - $bond:C2H2 $atom:C2 $atom:H22 - } - -} # Ethylene - - - -# Note: You don't need to supply the partial partial charges of the atoms. -# If you like, just fill the fourth column with zeros ("0.000"). -# Moltemplate and LAMMPS will automatically assign the charge later - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 6da3456025..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,110 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the -"ethylene+benzene" example. (However, these instructions should work -for other molecules too.) - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with ethylene and benzene you would delete every line -beginning with the word "atom", except for these four lines: - -# for ethylene: -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -# for benzene: -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "ethyelene.lt": - -import "oplsaa.lt" -Ethylene inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Jason Lambert and Andrew Jewett -April, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT deleted file mode 100644 index 2fc1ea29ea..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT +++ /dev/null @@ -1,16 +0,0 @@ -MOST USERS SHOULD IGNORE THIS DIRECTORY. - -This directory contains versions of the oplsaa_subset.prm file -which nearly all of the OPLSAA force-field information removed. -However for the "ethylene+benzene" example, all of the essential -parameters are contained in these files. You can use oplsaa_moltemplate.py -with either of these files and the physics should be the same. - -However there is no reason to do this. -When you download the "oplsaa.prm" file from: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm) -...just remove the lines beginning with "atom" for atoms you don't need. -You don't have to delete all the other irrelevant interactions. -(In fact, it is hard to do that without making a mistake. - I recommend that you leave the rest of the oplsaa.prm file alone.) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm deleted file mode 100644 index b4078f1214..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm +++ /dev/null @@ -1,37 +0,0 @@ - ############################# - ## Atom Type Definitions ## - ############################# - - -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - -vdw 88 3.5500 0.0760 -vdw 89 2.4200 0.0300 -vdw 90 3.5500 0.0700 -vdw 91 2.4200 0.0300 - -bond 46 47 340.00 1.0800 -bond 47 47 549.00 1.3400 -bond 48 48 469.00 1.4000 -bond 48 49 367.00 1.0800 - -angle 46 47 46 35.00 117.00 -angle 46 47 47 35.00 120.00 -angle 48 48 48 63.00 120.00 -angle 48 48 49 35.00 120.00 - -torsion 46 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 48 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 - -imptors 0 0 47 0 30.000 180.0 2 -imptors 0 0 48 0 5.000 180.0 2 - -charge 88 -0.2300 -charge 89 0.1150 -charge 90 -0.1150 -charge 91 0.1150 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm deleted file mode 100644 index 6dbc6861ac..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm +++ /dev/null @@ -1,49 +0,0 @@ - ############################# - ## Atom Type Definitions ## - ############################# - -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - -vdw 88 3.5500 0.0760 -vdw 89 2.4200 0.0300 -vdw 90 3.5500 0.0700 -vdw 91 2.4200 0.0300 - -bond 46 47 340.00 1.0800 -bond 47 47 549.00 1.3400 -bond 47 48 427.00 1.4330 -bond 48 48 469.00 1.4000 -bond 48 49 367.00 1.0800 - -angle 46 47 46 35.00 117.00 -angle 46 47 47 35.00 120.00 -angle 46 47 48 35.00 123.30 -angle 47 47 48 85.00 117.00 -angle 48 48 48 63.00 120.00 -angle 47 48 48 70.00 124.00 -angle 48 48 49 35.00 120.00 - -imptors 0 0 47 0 30.000 180.0 2 -imptors 0 0 48 0 5.000 180.0 2 - -torsion 47 46 47 46 0.000 0.0 1 -8.000 180.0 2 0.000 0.0 3 -torsion 0 47 47 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 47 47 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 47 48 48 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 47 48 48 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 0 48 48 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 47 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 - -charge 88 -0.2300 -charge 89 0.1150 -charge 90 -0.1150 -charge 91 0.1150 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index c802793ada..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,5129 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation -# (I also deleted some other lines from that file data to reduce the file size, -# but doing that is not necessary.) -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 1 2.9400 0.0610 -vdw 2 3.9050 0.1180 -vdw 3 3.7500 0.1050 -vdw 4 2.9600 0.2100 -vdw 5 3.0000 0.1700 -vdw 6 3.9100 0.1600 -vdw 7 0.0000 0.0000 -vdw 8 3.7300 0.2940 -vdw 9 3.7750 0.2070 -vdw 10 3.9050 0.1750 -vdw 11 3.9100 0.1600 -vdw 12 3.9600 0.1450 -vdw 13 3.9050 0.1180 -vdw 14 3.8500 0.1400 -vdw 15 3.8500 0.0800 -vdw 16 3.8000 0.1150 -vdw 17 3.7500 0.1100 -vdw 18 3.8000 0.0500 -vdw 19 3.7500 0.1050 -vdw 20 3.0700 0.1700 -vdw 21 0.0000 0.0000 -vdw 22 3.7750 0.2070 -vdw 23 3.9050 0.1180 -vdw 24 3.7000 0.2500 -vdw 25 3.5500 0.2500 -vdw 26 3.5500 0.2500 -vdw 27 3.5500 0.2500 -vdw 28 0.0000 0.0000 -vdw 29 0.0000 0.0000 -vdw 30 3.7750 0.2070 -vdw 31 3.9050 0.1180 -vdw 32 3.8000 0.1700 -vdw 33 3.8000 0.1180 -vdw 34 3.8000 0.1700 -vdw 35 3.8000 0.1180 -vdw 36 3.2000 0.1700 -vdw 37 3.6500 0.1500 -vdw 38 3.7750 0.2070 -vdw 39 3.8500 0.0800 -vdw 40 3.8000 0.0500 -vdw 41 3.0000 0.1700 -vdw 42 3.8000 0.1700 -vdw 43 3.8000 0.1180 -vdw 44 3.8000 0.1180 -vdw 45 3.4000 0.3000 -vdw 46 3.8000 0.0800 -vdw 47 3.4700 0.3000 -vdw 48 3.8000 0.0500 -vdw 49 3.4700 0.2660 -vdw 50 3.5600 0.3950 -vdw 51 2.9300 0.2800 -vdw 52 3.8100 0.1600 -vdw 53 2.9600 0.2100 -vdw 54 3.2500 0.1700 -vdw 55 3.8000 0.1150 -vdw 56 3.8000 0.1700 -vdw 57 0.0000 0.0000 -vdw 58 2.5560 0.0200 -vdw 59 2.7800 0.0690 -vdw 60 3.4010 0.2339 -vdw 61 3.6240 0.3170 -vdw 62 3.9350 0.4330 -vdw 63 3.15061 0.1521 -vdw 64 0.0000 0.0000 -vdw 65 3.15365 0.1550 -vdw 66 0.0000 0.0000 -vdw 67 0.0000 0.0000 -vdw 68 3.1760 0.1500 -vdw 69 0.0000 0.0000 -vdw 70 3.2700 0.1000 -vdw 71 0.0000 0.0000 -vdw 72 0.0000 0.0000 -vdw 73 3.1200 0.1600 -vdw 74 0.0000 0.0000 -vdw 75 0.0000 0.0000 -vdw 76 3.16557 0.1554 -vdw 77 0.0000 0.0000 -vdw 78 3.4200 0.1700 -vdw 79 0.0000 0.0000 -vdw 80 3.5000 0.0660 -vdw 81 3.5000 0.0660 -vdw 82 3.5000 0.0660 -vdw 83 3.5000 0.0660 -vdw 84 3.5000 0.0660 -vdw 85 2.5000 0.0300 -vdw 86 3.5500 0.0760 -vdw 87 3.5500 0.0760 -vdw 88 3.5500 0.0760 -vdw 89 2.4200 0.0300 -vdw 90 3.5500 0.0700 -vdw 91 2.4200 0.0300 -vdw 92 3.5500 0.0700 -vdw 93 3.5000 0.0660 -vdw 94 3.5000 0.0660 -vdw 95 3.5500 0.0760 -vdw 96 3.1200 0.1700 -vdw 97 0.0000 0.0000 -vdw 98 2.5000 0.0300 -vdw 99 3.5000 0.0660 -vdw 100 3.5000 0.0660 -vdw 101 3.5000 0.0660 -vdw 102 3.5000 0.0660 -vdw 103 3.2500 0.0620 -vdw 104 3.0700 0.1700 -vdw 105 0.0000 0.0000 -vdw 106 2.9400 0.0610 -vdw 107 2.5000 0.0300 -vdw 108 3.5500 0.0700 -vdw 109 3.0700 0.1700 -vdw 110 0.0000 0.0000 -vdw 111 3.0700 0.1700 -vdw 112 0.0000 0.0000 -vdw 113 3.0700 0.1700 -vdw 114 0.0000 0.0000 -vdw 115 3.5000 0.0660 -vdw 116 3.5000 0.0660 -vdw 117 3.5000 0.0660 -vdw 118 2.5000 0.0300 -vdw 119 2.9000 0.1400 -vdw 120 3.5500 0.0760 -vdw 121 2.9000 0.1400 -vdw 122 2.9000 0.1400 -vdw 123 3.5000 0.0660 -vdw 124 3.5000 0.0660 -vdw 125 3.5000 0.0660 -vdw 126 3.5000 0.0660 -vdw 127 2.5000 0.0300 -vdw 128 2.9000 0.1400 -vdw 129 3.0700 0.1700 -vdw 130 0.0000 0.0000 -vdw 131 3.5000 0.0660 -vdw 132 2.5000 0.0300 -vdw 133 3.5000 0.0660 -vdw 134 2.5000 0.0300 -vdw 135 3.5000 0.0660 -vdw 136 2.5000 0.0300 -vdw 137 3.5000 0.0660 -vdw 138 2.5000 0.0300 -vdw 139 3.5000 0.0660 -vdw 140 3.5000 0.0660 -vdw 141 3.5500 0.0700 -vdw 142 3.5500 0.2500 -vdw 143 3.7000 0.2500 -vdw 144 3.5500 0.2500 -vdw 145 3.5500 0.2500 -vdw 146 0.0000 0.0000 -vdw 147 0.0000 0.0000 -vdw 148 3.5000 0.0660 -vdw 149 3.5000 0.0660 -vdw 150 3.5000 0.0660 -vdw 151 3.5000 0.0660 -vdw 152 3.5000 0.0660 -vdw 153 3.5000 0.0660 -vdw 154 3.5000 0.0660 -vdw 155 3.5000 0.0660 -vdw 156 3.5000 0.0660 -vdw 157 3.5000 0.0660 -vdw 158 3.5000 0.0660 -vdw 159 3.5000 0.0660 -vdw 160 3.5000 0.0660 -vdw 161 3.5000 0.0660 -vdw 162 3.5000 0.0660 -vdw 163 3.5500 0.0700 -vdw 164 3.5500 0.2500 -vdw 165 3.5000 0.0660 -vdw 166 3.5000 0.0660 -vdw 167 3.5000 0.0660 -vdw 168 3.4000 0.3000 -vdw 169 3.5500 0.0760 -vdw 170 3.5500 0.0700 -vdw 171 3.5000 0.0660 -vdw 172 3.5000 0.0660 -vdw 173 3.7500 0.1050 -vdw 174 3.7500 0.1050 -vdw 175 3.7500 0.1050 -vdw 176 3.7500 0.1050 -vdw 177 3.7500 0.1050 -vdw 178 2.9600 0.2100 -vdw 179 3.2500 0.1700 -vdw 180 3.2500 0.1700 -vdw 181 3.2500 0.1700 -vdw 182 0.0000 0.0000 -vdw 183 0.0000 0.0000 -vdw 184 3.5000 0.0660 -vdw 185 3.5000 0.0660 -vdw 186 3.5000 0.0660 -vdw 187 3.5000 0.0660 -vdw 188 3.5000 0.0660 -vdw 189 3.7500 0.1050 -vdw 190 2.9600 0.2100 -vdw 191 3.2500 0.1700 -vdw 192 0.0000 0.0000 -vdw 193 3.2500 0.1700 -vdw 194 3.7500 0.1050 -vdw 195 2.9600 0.2100 -vdw 196 0.0000 0.0000 -vdw 197 2.5000 0.0200 -vdw 198 3.5000 0.0660 -vdw 199 3.5000 0.0660 -vdw 200 3.5000 0.0660 -vdw 201 3.5000 0.0660 -vdw 202 3.5500 0.0700 -vdw 203 3.6500 0.1500 -vdw 204 3.2000 0.1700 -vdw 205 3.5500 0.0700 -vdw 206 3.4000 0.3000 -vdw 207 3.2500 0.1700 -vdw 208 3.5500 0.0700 -vdw 209 3.7500 0.1050 -vdw 210 2.9600 0.2100 -vdw 211 3.0000 0.1700 -vdw 212 0.0000 0.0000 -vdw 213 3.7500 0.1050 -vdw 214 2.9600 0.2100 -vdw 215 3.5000 0.0660 -vdw 216 3.5000 0.0660 -vdw 217 3.5000 0.0660 -vdw 218 3.5000 0.0660 -vdw 219 3.7500 0.1050 -vdw 220 2.9600 0.2100 -vdw 221 2.4200 0.0150 -vdw 222 3.7500 0.1050 -vdw 223 2.9600 0.2100 -vdw 224 2.4200 0.0150 -vdw 225 3.5000 0.0660 -vdw 226 3.5000 0.0660 -vdw 227 3.5000 0.0660 -vdw 228 3.5000 0.0660 -vdw 229 3.2500 0.1700 -vdw 230 3.2500 0.1700 -vdw 231 3.2500 0.1700 -vdw 232 0.0000 0.0000 -vdw 233 0.0000 0.0000 -vdw 234 3.5000 0.0660 -vdw 235 3.5000 0.0660 -vdw 236 3.5000 0.0660 -vdw 237 3.5000 0.0660 -vdw 238 3.5000 0.0660 -vdw 239 3.5000 0.0660 -vdw 240 3.5000 0.0660 -vdw 241 3.5000 0.0660 -vdw 242 3.5000 0.0660 -vdw 243 3.2500 0.1700 -vdw 244 0.0000 0.0000 -vdw 245 3.5500 0.0500 -vdw 246 3.2500 0.1700 -vdw 247 0.0000 0.0000 -vdw 248 3.5000 0.0660 -vdw 249 3.5000 0.0660 -vdw 250 3.5000 0.0660 -vdw 251 3.5000 0.0660 -vdw 252 3.2500 0.1700 -vdw 253 0.0000 0.0000 -vdw 254 3.2500 0.1700 -vdw 255 3.5000 0.0800 -vdw 256 3.2500 0.1700 -vdw 257 0.0000 0.0000 -vdw 258 3.5000 0.0800 -vdw 259 2.5000 0.0500 -vdw 260 3.5000 0.0800 -vdw 261 2.5000 0.0500 -vdw 262 3.2500 0.1700 -vdw 263 3.7500 0.1050 -vdw 264 3.2500 0.1700 -vdw 265 3.7500 0.1050 -vdw 266 3.5000 0.0800 -vdw 267 3.5000 0.0800 -vdw 268 0.0000 0.0000 -vdw 269 2.9600 0.2100 -vdw 270 0.0000 0.0000 -vdw 271 2.9600 0.2100 -vdw 272 2.5000 0.0500 -vdw 273 2.5000 0.0500 -vdw 274 3.5000 0.0800 -vdw 275 2.5000 0.0500 -vdw 276 3.2500 0.1700 -vdw 277 3.7500 0.1050 -vdw 278 3.2500 0.1700 -vdw 279 3.5000 0.0800 -vdw 280 3.5000 0.0800 -vdw 281 3.5000 0.0800 -vdw 282 0.0000 0.0000 -vdw 283 2.9600 0.2100 -vdw 284 3.2500 0.1700 -vdw 285 0.0000 0.0000 -vdw 286 0.0000 0.0000 -vdw 287 2.5000 0.0500 -vdw 288 2.5000 0.0500 -vdw 289 3.2500 0.1700 -vdw 290 3.5000 0.0800 -vdw 291 3.2500 0.1700 -vdw 292 3.5000 0.0800 -vdw 293 3.5000 0.0800 -vdw 294 3.5000 0.0800 -vdw 295 3.2500 0.1700 -vdw 296 3.5000 0.0800 -vdw 297 3.2500 0.1700 -vdw 298 2.5000 0.0500 -vdw 299 3.2500 0.1700 -vdw 300 0.0000 0.0000 -vdw 301 0.0000 0.0000 -vdw 302 2.5000 0.0500 -vdw 303 0.0000 0.0000 -vdw 304 3.2500 0.1700 -vdw 305 3.5000 0.0800 -vdw 306 3.2500 0.1700 -vdw 307 3.5000 0.0800 -vdw 308 3.5000 0.0800 -vdw 309 3.7500 0.1050 -vdw 310 0.0000 0.0000 -vdw 311 3.2500 0.1700 -vdw 312 0.0000 0.0000 -vdw 313 2.9600 0.2100 -vdw 314 3.5000 0.0800 -vdw 315 2.5000 0.0500 -vdw 316 3.5000 0.0800 -vdw 317 2.5000 0.0500 -vdw 318 3.5000 0.0800 -vdw 319 2.5000 0.0500 -vdw 320 3.2500 0.1700 -vdw 321 3.7500 0.1050 -vdw 322 3.2500 0.1700 -vdw 323 3.5000 0.0800 -vdw 324 3.5000 0.0800 -vdw 325 3.5000 0.0800 -vdw 326 0.0000 0.0000 -vdw 327 2.9600 0.2100 -vdw 328 0.0000 0.0000 -vdw 329 3.2500 0.1700 -vdw 330 0.0000 0.0000 -vdw 331 0.0000 0.0000 -vdw 332 2.5000 0.0500 -vdw 333 2.5000 0.0500 -vdw 334 3.5000 0.0800 -vdw 335 2.5000 0.0500 -vdw 336 3.7400 0.2000 -vdw 337 2.9600 0.2100 -vdw 338 3.0000 0.1700 -vdw 339 3.5500 0.0660 -vdw 340 3.5000 0.0800 -vdw 341 3.4000 0.3000 -vdw 342 3.5500 0.0760 -vdw 343 3.0500 0.7100 -vdw 344 4.0200 0.7100 -vdw 345 4.2800 0.7100 -vdw 346 4.8100 0.7100 -vdw 347 5.3400 0.0005 -vdw 348 2.8700 0.0005 -vdw 349 4.0700 0.0005 -vdw 350 5.1700 0.0005 -vdw 351 5.6000 0.0005 -vdw 352 6.2000 0.0005 -vdw 353 1.644471 0.875044 -vdw 354 2.412031 0.449657 -vdw 355 3.102688 0.118226 -vdw 356 3.816610 0.047096 -vdw 357 4.2000 0.3000 -vdw 358 2.5000 0.0500 -vdw 359 4.2500 0.5000 -vdw 360 4.2000 0.3000 -vdw 361 2.5000 0.0500 -vdw 362 3.1500 0.2500 -vdw 363 4.2000 0.3000 -vdw 364 2.5000 0.0500 -vdw 365 3.6500 0.1500 -vdw 366 3.4000 0.2500 -vdw 367 4.2000 0.3000 -vdw 368 2.5000 0.0500 -vdw 369 3.4000 0.2500 -vdw 370 2.5000 0.0500 -vdw 371 4.2000 0.3000 -vdw 372 2.5000 0.0500 -vdw 373 4.2000 0.3000 -vdw 374 2.5000 0.0500 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2.5000 0.0300 -vdw 419 3.2500 0.1700 -vdw 420 0.0000 0.0000 -vdw 421 3.2500 0.1700 -vdw 422 0.0000 0.0000 -vdw 423 3.5000 0.0660 -vdw 424 2.5000 0.0300 -vdw 425 3.5000 0.0660 -vdw 426 2.5000 0.0300 -vdw 427 3.5000 0.0660 -vdw 428 2.5000 0.0300 -vdw 429 3.5500 0.0700 -vdw 430 3.5500 0.0700 -vdw 431 3.5000 0.0660 -vdw 432 3.5000 0.0660 -vdw 433 3.5000 0.0660 -vdw 434 3.5500 0.2500 -vdw 435 2.9600 0.1700 -vdw 436 3.5600 0.3950 -vdw 437 3.5600 0.3950 -vdw 438 2.9300 0.2800 -vdw 439 3.5000 0.0660 -vdw 440 3.5000 0.0660 -vdw 441 3.5500 0.0700 -vdw 442 3.5500 0.0700 -vdw 443 3.5500 0.0700 -vdw 444 3.2500 0.1700 -vdw 445 0.0000 0.0000 -vdw 446 3.5000 0.0660 -vdw 447 3.5500 0.0700 -vdw 448 3.5500 0.0700 -vdw 449 3.5500 0.0700 -vdw 450 3.5500 0.0700 -vdw 451 3.5500 0.0700 -vdw 452 3.2500 0.1700 -vdw 453 3.2500 0.1700 -vdw 454 0.0000 0.0000 -vdw 455 3.5500 0.0700 -vdw 456 3.5000 0.0660 -vdw 457 3.5000 0.0660 -vdw 458 3.5500 0.0760 -vdw 459 3.5500 0.0760 -vdw 460 3.5500 0.0700 -vdw 461 3.2500 0.1700 -vdw 462 3.5500 0.0700 -vdw 463 3.5500 0.0700 -vdw 464 3.5500 0.0700 -vdw 465 2.4200 0.0300 -vdw 466 2.4200 0.0300 -vdw 467 2.4200 0.0300 -vdw 468 3.2500 0.1700 -vdw 469 3.5500 0.0700 -vdw 470 2.4200 0.0300 -vdw 471 3.2500 0.1700 -vdw 472 3.5500 0.0700 -vdw 473 3.5500 0.0700 -vdw 474 3.5500 0.0700 -vdw 475 2.4200 0.0300 -vdw 476 2.4200 0.0300 -vdw 477 2.4200 0.0300 -vdw 478 3.2500 0.1700 -vdw 479 3.5500 0.0700 -vdw 480 3.5500 0.0700 -vdw 481 2.4200 0.0300 -vdw 482 2.4200 0.0300 -vdw 483 3.2500 0.1700 -vdw 484 3.5500 0.0700 -vdw 485 3.5500 0.0700 -vdw 486 0.0000 0.0000 -vdw 487 2.4200 0.0300 -vdw 488 2.4200 0.0300 -vdw 489 3.2500 0.1700 -vdw 490 3.2500 0.1700 -vdw 491 3.5500 0.0700 -vdw 492 3.5500 0.0700 -vdw 493 3.5500 0.0700 -vdw 494 0.0000 0.0000 -vdw 495 2.4200 0.0300 -vdw 496 2.4200 0.0300 -vdw 497 2.4200 0.0300 -vdw 498 3.2500 0.1700 -vdw 499 3.5500 0.0700 -vdw 500 3.2500 0.1700 -vdw 501 3.5500 0.0700 -vdw 502 3.5500 0.0700 -vdw 503 0.0000 0.0000 -vdw 504 2.4200 0.0300 -vdw 505 2.4200 0.0300 -vdw 506 2.4200 0.0300 -vdw 507 2.9000 0.1400 -vdw 508 3.5500 0.0700 -vdw 509 3.5500 0.0760 -vdw 510 2.4200 0.0300 -vdw 511 2.4200 0.0300 -vdw 512 2.9000 0.1400 -vdw 513 3.5500 0.0700 -vdw 514 3.2500 0.1700 -vdw 515 3.5500 0.0700 -vdw 516 3.5500 0.0700 -vdw 517 2.4200 0.0300 -vdw 518 2.4200 0.0300 -vdw 519 2.4200 0.0300 -vdw 520 2.9000 0.1400 -vdw 521 3.2500 0.1700 -vdw 522 3.5500 0.0700 -vdw 523 3.5500 0.0700 -vdw 524 3.5500 0.0700 -vdw 525 2.4200 0.0300 -vdw 526 2.4200 0.0300 -vdw 527 2.4200 0.0300 -vdw 528 3.2500 0.1700 -vdw 529 3.5500 0.0700 -vdw 530 3.5500 0.0700 -vdw 531 3.5500 0.0700 -vdw 532 3.5500 0.0700 -vdw 533 3.5500 0.0700 -vdw 534 3.5500 0.0700 -vdw 535 3.5500 0.0700 -vdw 536 3.5500 0.0700 -vdw 537 0.0000 0.0000 -vdw 538 2.4200 0.0300 -vdw 539 2.4200 0.0300 -vdw 540 2.4200 0.0300 -vdw 541 2.4200 0.0300 -vdw 542 2.4200 0.0300 -vdw 543 2.4200 0.0300 -vdw 544 3.2500 0.1700 -vdw 545 3.5500 0.0700 -vdw 546 3.5500 0.0700 -vdw 547 3.5500 0.0700 -vdw 548 3.5500 0.0700 -vdw 549 3.5500 0.0700 -vdw 550 3.5500 0.0700 -vdw 551 3.5500 0.0700 -vdw 552 3.5500 0.0700 -vdw 553 3.5500 0.0700 -vdw 554 2.4200 0.0300 -vdw 555 2.4200 0.0300 -vdw 556 2.4200 0.0300 -vdw 557 2.4200 0.0300 -vdw 558 2.4200 0.0300 -vdw 559 2.4200 0.0300 -vdw 560 2.4200 0.0300 -vdw 561 3.2500 0.1700 -vdw 562 3.5500 0.0700 -vdw 563 3.2500 0.1700 -vdw 564 3.5500 0.0700 -vdw 565 3.5500 0.0700 -vdw 566 3.5500 0.0700 -vdw 567 3.2500 0.1700 -vdw 568 3.5500 0.0700 -vdw 569 3.2500 0.1700 -vdw 570 2.4200 0.0300 -vdw 571 2.4200 0.0300 -vdw 572 2.4200 0.0300 -vdw 573 0.0000 0.0000 -vdw 574 3.5500 0.2500 -vdw 575 3.5500 0.0700 -vdw 576 3.2500 0.1700 -vdw 577 3.5500 0.0700 -vdw 578 3.5500 0.0700 -vdw 579 2.4200 0.0300 -vdw 580 2.4200 0.0300 -vdw 581 2.4200 0.0300 -vdw 582 3.2500 0.1700 -vdw 583 3.5500 0.0700 -vdw 584 2.4200 0.0300 -vdw 585 3.5500 0.0700 -vdw 586 3.5000 0.0660 -vdw 587 3.2500 0.1700 -vdw 588 3.5500 0.0700 -vdw 589 3.5500 0.0700 -vdw 590 3.5500 0.0700 -vdw 591 3.5500 0.0700 -vdw 592 3.5500 0.0700 -vdw 593 3.5500 0.0700 -vdw 594 2.4200 0.0300 -vdw 595 2.4200 0.0300 -vdw 596 2.4200 0.0300 -vdw 597 2.4200 0.0300 -vdw 598 3.2500 0.1700 -vdw 599 3.5500 0.0700 -vdw 600 3.2500 0.1700 -vdw 601 3.5500 0.0700 -vdw 602 3.5500 0.0700 -vdw 603 3.5000 0.0660 -vdw 604 2.4200 0.0300 -vdw 605 2.4200 0.0300 -vdw 606 2.4200 0.0300 -vdw 607 2.5000 0.0300 -vdw 608 3.5000 0.0660 -vdw 609 3.5000 0.0660 -vdw 610 3.5000 0.0660 -vdw 611 3.5000 0.0660 -vdw 612 3.5000 0.0660 -vdw 613 3.5000 0.0660 -vdw 614 3.5000 0.0660 -vdw 615 3.5000 0.0660 -vdw 616 3.5000 0.0660 -vdw 617 3.5000 0.0660 -vdw 618 3.5000 0.0660 -vdw 619 3.5000 0.0660 -vdw 620 3.5000 0.0660 -vdw 621 3.5000 0.0660 -vdw 622 3.5000 0.0660 -vdw 623 3.5500 0.2500 -vdw 624 0.0000 0.0000 -vdw 625 3.5500 0.0700 -vdw 626 3.7500 0.1050 -vdw 627 3.2500 0.1700 -vdw 628 3.5000 0.0660 -vdw 629 3.5000 0.0660 -vdw 630 3.5000 0.0660 -vdw 631 3.5500 0.0700 -vdw 632 3.5500 0.0700 -vdw 633 3.5500 0.0700 -vdw 634 3.5500 0.0700 -vdw 635 3.5500 0.0700 -vdw 636 3.5500 0.0700 -vdw 637 3.5500 0.2500 -vdw 638 3.4730 0.0540 -vdw 639 3.3000 0.0500 -vdw 640 3.3000 0.0500 -vdw 641 3.5500 0.0760 -vdw 642 3.5000 0.0660 -vdw 643 2.5000 0.0300 -vdw 644 3.7500 0.0600 -vdw 645 3.4730 0.0540 -vdw 646 3.3000 0.0500 -vdw 647 3.3000 0.0500 -vdw 648 2.9500 0.0400 -vdw 649 3.5500 0.0760 -vdw 650 3.4000 0.3000 -vdw 651 2.4200 0.0300 -vdw 652 3.5000 0.0660 -vdw 653 3.5000 0.0660 -vdw 654 3.5000 0.0660 -vdw 655 3.5500 0.0700 -vdw 656 2.4200 0.0300 -vdw 657 3.5500 0.0700 -vdw 658 2.4200 0.0300 -vdw 659 3.5500 0.0700 -vdw 660 2.8500 0.0610 -vdw 661 3.5500 0.0700 -vdw 662 2.8500 0.0610 -vdw 663 3.4700 0.4700 -vdw 664 3.9050 0.1180 -vdw 665 3.5500 0.0700 -vdw 666 3.2500 0.0620 -vdw 667 2.9400 0.0610 -vdw 668 3.5500 0.0700 -vdw 669 2.8500 0.0610 -vdw 670 3.5500 0.0700 -vdw 671 3.4700 0.4700 -vdw 672 3.5500 0.0700 -vdw 673 3.7500 0.6000 -vdw 674 3.5000 0.0660 -vdw 675 3.5500 0.2500 -vdw 676 3.5500 0.0700 -vdw 677 3.5500 0.0700 -vdw 678 3.5500 0.0700 -vdw 679 3.5500 0.0700 -vdw 680 3.5500 0.0700 -vdw 681 2.4200 0.0300 -vdw 682 2.4200 0.0300 -vdw 683 3.5500 0.0500 -vdw 684 3.2500 0.1700 -vdw 685 0.0000 0.0000 -vdw 686 0.0000 0.0000 -vdw 687 2.4200 0.0300 -vdw 688 3.5000 0.0660 -vdw 689 3.5000 0.0660 -vdw 690 3.2500 0.1700 -vdw 691 3.2500 0.1700 -vdw 692 3.2500 0.1700 -vdw 693 3.5500 0.0500 -vdw 694 3.2000 0.1700 -vdw 695 3.3000 0.0660 -vdw 696 3.3000 0.0660 -vdw 697 3.3000 0.0660 -vdw 698 3.3000 0.0660 -vdw 699 3.3000 0.0660 -vdw 700 2.5000 0.0150 -vdw 701 3.2500 0.1200 -vdw 702 2.9600 0.1700 -vdw 703 3.5000 0.0660 -vdw 704 2.5000 0.0150 -vdw 705 3.5000 0.0660 -vdw 706 3.5000 0.0660 -vdw 707 3.5000 0.0660 -vdw 708 3.2500 0.1200 -vdw 709 3.5500 0.0700 -vdw 710 3.3000 0.0660 -vdw 711 3.2500 0.1700 -vdw 712 2.9600 0.2100 -vdw 713 3.7500 0.1050 -vdw 714 3.0000 0.1700 -vdw 715 3.5000 0.0660 -vdw 716 3.5000 0.0660 -vdw 717 3.5000 0.0660 -vdw 718 2.4200 0.0150 -vdw 719 2.4200 0.0150 -vdw 720 2.4200 0.0150 -vdw 721 2.9000 0.1400 -vdw 722 3.7400 0.2000 -vdw 723 3.5000 0.0660 -vdw 724 3.5000 0.0660 -vdw 725 2.5000 0.0300 -vdw 726 3.7400 0.2000 -vdw 727 3.1181 0.0610 -vdw 728 3.1500 0.1700 -vdw 729 2.8600 0.2100 -vdw 730 3.3000 0.1700 -vdw 731 3.3000 0.1700 -vdw 732 3.3000 0.1700 -vdw 733 3.5000 0.0660 -vdw 734 3.5000 0.0660 -vdw 735 3.5000 0.0660 -vdw 736 3.5000 0.0660 -vdw 737 3.5000 0.0660 -vdw 738 3.5000 0.0660 -vdw 739 0.0000 0.0000 -vdw 740 0.0000 0.0000 -vdw 741 2.5000 0.0150 -vdw 742 3.5000 0.0660 -vdw 743 3.5000 0.0660 -vdw 744 3.5000 0.0660 -vdw 745 3.5000 0.0660 -vdw 746 3.5500 0.0700 -vdw 747 3.5500 0.0700 -vdw 748 3.5500 0.0700 -vdw 749 3.5000 0.0660 -vdw 750 3.5000 0.0660 -vdw 751 3.5000 0.0660 -vdw 752 3.5000 0.0660 -vdw 753 3.5000 0.0660 -vdw 754 3.5000 0.0660 -vdw 755 3.3000 0.0860 -vdw 756 2.4200 0.0150 -vdw 757 3.3000 0.2100 -vdw 758 3.3000 0.1350 -vdw 759 3.3000 0.1000 -vdw 760 2.5000 0.0150 -vdw 761 3.5000 0.0660 -vdw 762 3.5000 0.0660 -vdw 763 3.5000 0.0660 -vdw 764 3.1200 0.1700 -vdw 765 0.0000 0.0000 -vdw 766 3.2500 0.1700 -vdw 767 3.2500 0.1700 -vdw 768 3.2500 0.1700 -vdw 769 3.3000 0.2100 -vdw 770 3.2500 0.1700 -vdw 771 0.0000 0.0000 -vdw 772 3.5000 0.0660 -vdw 773 3.5000 0.0660 -vdw 774 3.5000 0.0660 -vdw 775 3.5000 0.0660 -vdw 776 3.5500 0.0700 -vdw 777 3.5500 0.0760 -vdw 778 3.5500 0.0700 -vdw 779 3.5500 0.0700 -vdw 780 2.5000 0.0300 -vdw 781 3.5000 0.0660 -vdw 782 3.7500 0.1050 -vdw 783 3.2500 0.1700 -vdw 784 2.9600 0.2100 -vdw 785 0.0000 0.0000 -vdw 786 2.9400 0.0610 -vdw 787 3.5000 0.0660 -vdw 788 2.5000 0.0300 -vdw 789 3.5000 0.0660 -vdw 790 3.5000 0.0660 -vdw 791 3.5000 0.0660 -vdw 792 3.5000 0.0660 -vdw 793 3.5000 0.0660 -vdw 794 3.5000 0.0970 -vdw 795 2.9500 0.0530 -vdw 796 3.2500 0.0620 -vdw 797 2.5000 0.0300 -vdw 798 3.5000 0.0660 -vdw 799 3.5000 0.0660 -vdw 800 3.4000 0.3000 -vdw 801 3.5000 0.0660 -vdw 802 2.5000 0.0300 -vdw 803 3.5000 0.0660 -vdw 804 3.5000 0.0660 -vdw 805 3.4700 0.4700 -vdw 806 3.5000 0.0660 -vdw 807 2.5000 0.0300 -vdw 808 3.5000 0.0660 -vdw 809 3.5000 0.0660 -vdw 810 2.9400 0.0610 -vdw 811 3.4000 0.3000 -vdw 812 3.4700 0.4700 -vdw 813 3.5500 0.0700 -vdw 814 2.9000 0.1400 -vdw 815 3.5000 0.0660 -vdw 816 2.9000 0.0600 -vdw 817 3.2500 0.1700 -vdw 818 3.5500 0.0700 -vdw 819 3.5000 0.0660 -vdw 820 3.7500 0.1050 -vdw 821 3.7500 0.1050 -vdw 822 2.9600 0.2100 -vdw 823 3.2500 0.1700 -vdw 824 0.0000 0.0000 -vdw 825 3.1200 0.1700 -vdw 826 0.0000 0.0000 -vdw 827 3.5000 0.0660 -vdw 828 3.5000 0.0660 -vdw 829 3.5500 0.0700 -vdw 830 3.5500 0.0700 -vdw 831 3.5500 0.0700 -vdw 832 3.5500 0.0700 -vdw 833 3.5500 0.0700 -vdw 834 1.9600 0.0125 -vdw 835 3.5000 0.0660 -vdw 836 3.5000 0.0660 -vdw 837 3.5000 0.0660 -vdw 838 3.7500 0.6000 -vdw 839 2.5000 0.0300 -vdw 840 3.2500 0.1700 -vdw 841 3.5500 0.0700 -vdw 842 3.5500 0.0700 -vdw 843 3.2500 0.1700 -vdw 844 3.5500 0.0700 -vdw 845 3.7500 0.1050 -vdw 846 2.9600 0.2100 -vdw 847 3.2500 0.1700 -vdw 848 3.5000 0.0660 -vdw 849 3.5000 0.0660 -vdw 850 3.5000 0.0660 -vdw 851 3.5000 0.0660 -vdw 852 2.4200 0.0150 -vdw 853 3.7500 0.1050 -vdw 854 2.9600 0.2100 -vdw 855 2.4200 0.0150 -vdw 856 3.5000 0.0660 -vdw 857 3.5000 0.0660 -vdw 858 3.5000 0.0660 -vdw 859 3.5000 0.0660 -vdw 860 3.5000 0.0660 -vdw 861 3.5000 0.0660 -vdw 862 3.5000 0.0660 -vdw 863 3.5000 0.0660 -vdw 864 3.5000 0.0660 -vdw 865 3.5000 0.0660 -vdw 866 4.0000 0.1000 -vdw 867 4.0000 0.1000 -vdw 868 4.0000 0.1000 -vdw 869 4.0000 0.1000 -vdw 870 2.5000 0.0300 -vdw 871 3.5000 0.0660 -vdw 872 3.5000 0.0660 -vdw 873 3.5000 0.0660 -vdw 874 3.5000 0.0660 -vdw 875 3.0800 0.7200 -vdw 876 4.1800 0.11779 -vdw 877 4.5100 0.0900 -vdw 878 5.1500 0.0700 -vdw 879 2.7000 0.018279 -vdw 880 3.3500 0.002772 -vdw 881 4.0600 0.000328 -vdw 882 4.3200 0.000171 -vdw 883 4.8200 0.000081 -vdw 884 2.9100 0.875044 -vdw 885 3.4700 0.449657 -vdw 886 3.8200 0.118226 -vdw 887 4.1800 0.047096 -vdw 888 3.5000 0.0660 -vdw 889 3.5000 0.0660 -vdw 890 3.5000 0.0660 -vdw 891 3.5000 0.0660 -vdw 892 2.5000 0.0300 -vdw 893 3.2500 0.1700 -vdw 894 3.5500 0.0700 -vdw 895 3.2500 0.1700 -vdw 896 3.5500 0.0700 -vdw 897 3.5500 0.0760 -vdw 898 3.5500 0.0760 -vdw 899 2.4200 0.0300 -vdw 900 3.3000 0.0860 -vdw 901 3.3000 0.0860 -vdw 902 3.3000 0.0860 -vdw 903 3.3000 0.0860 -vdw 904 3.3000 0.0860 -vdw 905 2.9600 0.2100 -vdw 906 3.5000 0.0660 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 1 2 367.00 1.3800 -bond 1 3 420.00 1.3570 -bond 1 13 367.00 1.3600 -bond 1 19 450.00 1.2790 -bond 1 25 300.00 0.3000 -bond 1 47 420.00 1.3400 -bond 1 48 420.00 1.3540 -bond 1 82 420.00 1.3540 -bond 1 83 420.00 1.3540 -bond 1 84 420.00 1.3540 -bond 1 87 420.00 1.3540 -bond 1 88 420.00 1.3540 -bond 1 108 461.00 1.5700 -bond 2 2 260.00 1.5260 -bond 2 3 317.00 1.5220 -bond 2 5 386.00 1.4250 -bond 2 6 260.00 1.5260 -bond 2 10 260.00 1.5260 -bond 2 11 317.00 1.5000 -bond 2 12 317.00 1.5100 -bond 2 13 260.00 1.5260 -bond 2 14 317.00 1.5000 -bond 2 15 222.00 1.8100 -bond 2 16 222.00 1.8100 -bond 2 20 320.00 1.4250 -bond 2 24 337.00 1.4490 -bond 2 44 382.00 1.4480 -bond 2 48 317.00 1.5100 -bond 2 51 260.00 1.5260 -bond 2 53 367.00 1.4710 -bond 2 55 337.00 1.4630 -bond 2 80 317.00 1.4950 -bond 3 3 350.00 1.5100 -bond 3 4 570.00 1.2290 -bond 3 5 450.00 1.3640 -bond 3 6 317.00 1.5220 -bond 3 10 317.00 1.5220 -bond 3 12 469.00 1.4000 -bond 3 13 317.00 1.5220 -bond 3 19 400.00 1.4440 -bond 3 20 214.00 1.3270 -bond 3 21 300.00 1.7900 -bond 3 24 490.00 1.3350 -bond 3 44 317.00 1.5220 -bond 3 46 340.00 1.0900 -bond 3 47 410.00 1.4440 -bond 3 48 400.00 1.4900 -bond 3 50 385.00 1.4600 -bond 3 52 656.00 1.2500 -bond 3 56 457.00 1.3580 -bond 3 57 418.00 1.3880 -bond 3 60 447.00 1.4190 -bond 3 65 300.00 1.9800 -bond 3 84 400.00 1.4900 -bond 3 86 385.00 1.4600 -bond 3 105 424.00 1.3830 -bond 3 107 490.00 1.3350 -bond 4 25 553.00 0.3000 -bond 4 64 525.00 1.4800 -bond 4 89 570.00 1.2290 -bond 4 110 700.00 1.1710 -bond 5 6 386.00 1.4250 -bond 5 7 553.00 0.9450 -bond 5 10 386.00 1.4250 -bond 5 13 320.00 1.4100 -bond 5 20 250.00 1.4700 -bond 5 24 400.00 1.3800 -bond 5 25 340.00 0.3000 -bond 5 44 320.00 1.4500 -bond 5 47 450.00 1.3700 -bond 5 48 450.00 1.3640 -bond 5 51 320.00 1.3800 -bond 5 64 230.00 1.6100 -bond 5 79 450.00 1.6700 -bond 5 106 94.00 1.8000 -bond 5 108 374.00 1.6400 -bond 6 6 260.00 1.5260 -bond 6 10 260.00 1.5260 -bond 6 11 317.00 1.5000 -bond 6 13 260.00 1.5260 -bond 6 14 317.00 1.5000 -bond 6 15 222.00 1.8100 -bond 6 16 222.00 1.8100 -bond 6 20 320.00 1.4250 -bond 6 24 337.00 1.4490 -bond 6 44 382.00 1.4480 -bond 6 47 317.00 1.5100 -bond 6 51 260.00 1.5260 -bond 6 53 367.00 1.4710 -bond 6 55 337.00 1.4630 -bond 6 79 222.00 1.8100 -bond 6 105 337.00 1.4750 -bond 7 20 553.00 0.9450 -bond 7 25 340.00 0.1000 -bond 9 9 530.00 1.3400 -bond 9 11 530.00 1.3400 -bond 9 14 530.00 1.3400 -bond 10 10 260.00 1.5260 -bond 10 11 317.00 1.5000 -bond 10 14 317.00 1.5000 -bond 10 20 320.00 1.4250 -bond 10 24 337.00 1.4490 -bond 10 44 382.00 1.4480 -bond 10 105 337.00 1.4750 -bond 11 11 530.00 1.3400 -bond 11 13 317.00 1.5000 -bond 11 14 530.00 1.3400 -bond 11 79 222.00 1.7600 -bond 12 12 469.00 1.4000 -bond 12 48 469.00 1.4000 -bond 12 60 469.00 1.4000 -bond 12 81 469.00 1.4000 -bond 13 13 268.00 1.5290 -bond 13 14 317.00 1.5000 -bond 13 15 222.00 1.8100 -bond 13 16 222.00 1.8100 -bond 13 18 390.00 1.4300 -bond 13 19 390.00 1.4700 -bond 13 20 320.00 1.4100 -bond 13 21 245.00 1.7810 -bond 13 22 340.00 1.7900 -bond 13 24 337.00 1.4490 -bond 13 25 340.00 0.3000 -bond 13 44 382.00 1.4480 -bond 13 46 340.00 1.0900 -bond 13 47 317.00 1.5100 -bond 13 48 317.00 1.5100 -bond 13 50 317.00 1.5100 -bond 13 51 268.00 1.5290 -bond 13 53 367.00 1.4710 -bond 13 55 337.00 1.4630 -bond 13 56 337.00 1.4490 -bond 13 57 337.00 1.4750 -bond 13 60 317.00 1.5100 -bond 13 64 212.00 1.8430 -bond 13 65 245.00 1.9450 -bond 13 66 200.00 2.1900 -bond 13 79 340.00 1.7700 -bond 13 80 317.00 1.4950 -bond 13 83 317.00 1.5040 -bond 13 84 317.00 1.5040 -bond 13 85 317.00 1.5040 -bond 13 87 317.00 1.4950 -bond 13 90 337.00 1.4490 -bond 13 91 280.00 1.5100 -bond 13 95 532.80 1.4600 -bond 13 101 382.00 1.4480 -bond 13 102 375.00 1.4900 -bond 13 104 212.00 1.8200 -bond 13 105 337.00 1.4750 -bond 13 107 337.00 1.4490 -bond 13 108 187.00 1.8600 -bond 13 109 317.00 1.5100 -bond 14 14 530.00 1.3400 -bond 15 17 274.00 1.3360 -bond 15 48 250.00 1.7400 -bond 16 16 166.00 2.0380 -bond 16 19 300.00 1.6850 -bond 16 24 250.00 1.7300 -bond 16 25 340.00 0.5000 -bond 16 47 250.00 1.7600 -bond 16 48 250.00 1.7600 -bond 16 61 250.00 1.7300 -bond 16 82 250.00 1.7600 -bond 16 84 250.00 1.7400 -bond 16 91 222.00 1.8100 -bond 16 108 144.00 2.1500 -bond 17 25 340.00 0.1000 -bond 18 18 550.00 1.1200 -bond 18 19 650.00 1.1570 -bond 18 48 400.00 1.4100 -bond 18 56 550.00 1.2400 -bond 19 19 1150.00 1.2100 -bond 19 21 330.00 1.6370 -bond 19 46 420.00 1.0800 -bond 19 47 400.00 1.4260 -bond 19 48 400.00 1.4510 -bond 19 50 400.00 1.4260 -bond 19 65 330.00 1.7840 -bond 19 88 400.00 1.4510 -bond 19 91 400.00 1.4510 -bond 20 20 250.00 1.4700 -bond 20 21 200.00 1.6900 -bond 20 24 320.00 1.4500 -bond 20 25 340.00 0.3000 -bond 20 44 320.00 1.4500 -bond 20 47 450.00 1.3700 -bond 20 48 450.00 1.3640 -bond 20 51 320.00 1.3800 -bond 20 60 340.00 1.3600 -bond 20 61 462.00 1.3990 -bond 20 64 230.00 1.6100 -bond 20 82 462.00 1.3570 -bond 20 84 340.00 1.3600 -bond 20 108 374.00 1.6400 -bond 21 25 300.00 0.3000 -bond 21 47 300.00 1.7250 -bond 21 48 300.00 1.7250 -bond 21 82 300.00 1.7250 -bond 21 83 300.00 1.7250 -bond 21 84 300.00 1.7250 -bond 21 87 300.00 1.7250 -bond 21 88 300.00 1.7250 -bond 21 108 223.00 2.0200 -bond 22 23 700.00 1.5300 -bond 22 25 340.00 0.5000 -bond 23 25 340.00 0.3000 -bond 23 79 700.00 1.4400 -bond 24 25 367.00 0.3000 -bond 24 45 434.00 1.0100 -bond 24 48 427.00 1.3810 -bond 24 59 427.00 1.3810 -bond 24 79 434.00 1.6700 -bond 24 84 427.00 1.3810 -bond 24 88 427.00 1.3810 -bond 24 91 337.00 1.4490 -bond 24 103 500.00 1.2700 -bond 24 106 40.00 2.0500 -bond 25 25 340.00 0.3000 -bond 25 44 340.00 0.3000 -bond 25 45 340.00 0.1000 -bond 25 46 340.00 0.3000 -bond 25 47 340.00 0.3000 -bond 25 48 367.00 0.3000 -bond 25 49 340.00 0.3000 -bond 25 53 340.00 0.3000 -bond 25 56 367.00 0.3000 -bond 25 61 367.00 0.3000 -bond 25 65 300.00 0.3000 -bond 25 103 340.00 0.1000 -bond 31 32 600.00 0.9572 -bond 31 33 900.00 0.1500 -bond 31 106 40.00 2.0500 -bond 34 35 529.60 0.9572 -bond 36 37 600.00 0.9572 -bond 36 38 900.00 0.1750 -bond 39 40 600.00 0.9572 -bond 39 41 900.00 0.7000 -bond 42 43 600.00 1.0000 -bond 44 44 350.00 1.4450 -bond 44 45 434.00 1.0100 -bond 44 48 481.00 1.3400 -bond 44 79 340.00 1.7700 -bond 44 91 382.00 1.4480 -bond 44 108 266.00 1.7400 -bond 45 53 434.00 1.0100 -bond 45 55 434.00 1.0100 -bond 45 56 434.00 1.0100 -bond 45 57 434.00 1.0100 -bond 45 101 434.00 1.0100 -bond 45 105 434.00 1.0100 -bond 45 108 166.00 1.4800 -bond 46 47 340.00 1.0800 -bond 46 50 340.00 1.0800 -bond 46 51 340.00 1.0900 -bond 46 80 340.00 1.0800 -bond 46 91 340.00 1.0880 -bond 46 95 532.80 1.0840 -bond 46 108 166.00 1.4800 -bond 46 109 340.00 1.0800 -bond 47 47 549.00 1.3400 -bond 47 48 427.00 1.4330 -bond 47 50 549.00 1.3400 -bond 47 57 448.00 1.3650 -bond 47 58 367.00 1.0800 -bond 47 65 300.00 1.9000 -bond 47 66 250.00 2.0800 -bond 47 86 385.00 1.4600 -bond 47 91 317.00 1.5100 -bond 47 105 448.00 1.3650 -bond 47 110 700.00 1.3050 -bond 48 48 469.00 1.4000 -bond 48 49 367.00 1.0800 -bond 48 50 427.00 1.4330 -bond 48 53 400.00 1.4500 -bond 48 55 481.00 1.3400 -bond 48 56 483.00 1.3390 -bond 48 57 427.00 1.3810 -bond 48 60 469.00 1.4040 -bond 48 61 414.00 1.3910 -bond 48 64 220.00 1.7800 -bond 48 65 300.00 1.8700 -bond 48 66 250.00 2.0800 -bond 48 79 340.00 1.7700 -bond 48 81 469.00 1.4000 -bond 48 84 546.00 1.3670 -bond 48 86 469.00 1.4000 -bond 48 88 469.00 1.4210 -bond 48 91 317.00 1.4900 -bond 48 101 382.00 1.3850 -bond 48 102 400.00 1.4600 -bond 48 109 427.00 1.4330 -bond 49 59 367.00 1.0800 -bond 49 62 340.00 1.0800 -bond 49 82 367.00 1.0800 -bond 49 83 367.00 1.0800 -bond 49 84 367.00 1.0800 -bond 49 85 367.00 1.0800 -bond 49 87 367.00 1.0800 -bond 49 88 367.00 1.0800 -bond 50 50 385.00 1.4600 -bond 50 56 457.00 1.2900 -bond 50 84 549.00 1.3650 -bond 50 109 385.00 1.4600 -bond 51 105 337.00 1.4750 -bond 52 64 525.00 1.4800 -bond 53 54 434.00 1.0100 -bond 54 55 434.00 1.0100 -bond 55 59 481.00 1.3400 -bond 55 82 481.00 1.3400 -bond 56 56 500.00 1.3200 -bond 56 59 502.00 1.3240 -bond 56 60 461.00 1.3540 -bond 56 82 461.00 1.3540 -bond 56 86 483.00 1.3390 -bond 56 103 550.00 1.2100 -bond 56 109 457.00 1.2900 -bond 57 60 436.00 1.3740 -bond 57 61 400.00 1.3490 -bond 57 62 440.00 1.3710 -bond 57 81 428.00 1.3800 -bond 57 82 477.00 1.3430 -bond 57 84 427.00 1.3810 -bond 57 85 427.00 1.3810 -bond 57 86 385.00 1.4400 -bond 58 83 367.00 1.0800 -bond 58 84 367.00 1.0800 -bond 59 63 367.00 1.0800 -bond 60 60 520.00 1.3700 -bond 60 61 414.00 1.3910 -bond 60 80 388.00 1.4590 -bond 60 81 447.00 1.4190 -bond 60 87 469.00 1.4240 -bond 60 105 436.00 1.3740 -bond 61 61 400.00 1.2800 -bond 61 62 529.00 1.3040 -bond 61 82 488.00 1.3350 -bond 61 83 410.00 1.3940 -bond 61 84 410.00 1.3940 -bond 61 88 410.00 1.3200 -bond 62 63 367.00 1.0800 -bond 62 105 440.00 1.3710 -bond 63 82 367.00 1.0800 -bond 64 108 108.00 2.2500 -bond 65 82 300.00 1.8700 -bond 65 83 300.00 1.8700 -bond 65 84 300.00 1.8700 -bond 65 87 300.00 1.8700 -bond 65 88 300.00 1.8700 -bond 65 108 151.00 2.1900 -bond 66 82 250.00 2.0800 -bond 66 83 250.00 2.0800 -bond 66 84 250.00 2.0800 -bond 66 87 250.00 2.0800 -bond 66 88 250.00 2.0800 -bond 66 108 108.00 2.4400 -bond 77 78 500.00 1.8000 -bond 80 84 546.00 1.3520 -bond 82 86 385.00 1.4600 -bond 82 87 520.00 1.3700 -bond 83 84 520.00 1.3700 -bond 83 86 385.00 1.4600 -bond 84 84 512.00 1.3750 -bond 84 86 385.00 1.4600 -bond 84 87 546.00 1.3670 -bond 84 88 520.00 1.3700 -bond 85 85 520.00 1.3700 -bond 86 86 385.00 1.4600 -bond 86 87 385.00 1.4600 -bond 86 88 385.00 1.4600 -bond 87 87 469.00 1.4240 -bond 87 88 469.00 1.4240 -bond 89 90 490.00 1.3350 -bond 89 91 317.00 1.5220 -bond 90 91 337.00 1.4490 -bond 91 91 260.00 1.5200 -bond 102 103 550.00 1.2250 -bond 108 108 94.00 2.3200 -bond 109 109 549.00 1.3450 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 25 1 25 33.00 109.47 -angle 1 2 2 50.00 109.50 -angle 2 2 2 63.00 112.40 -angle 2 2 3 63.00 112.40 -angle 2 2 5 80.00 109.50 -angle 2 2 6 63.00 112.40 -angle 6 2 6 63.00 112.40 -angle 5 2 6 80.00 109.50 -angle 2 2 10 63.00 112.40 -angle 3 2 10 63.00 112.40 -angle 6 2 10 63.00 112.40 -angle 10 2 10 63.00 112.40 -angle 5 2 10 80.00 109.50 -angle 10 2 12 63.00 114.00 -angle 6 2 13 63.00 112.40 -angle 10 2 15 50.00 108.60 -angle 2 2 16 50.00 114.70 -angle 10 2 16 50.00 114.70 -angle 2 2 20 80.00 109.50 -angle 6 2 20 80.00 109.50 -angle 10 2 20 80.00 109.50 -angle 3 2 24 80.00 110.30 -angle 2 2 24 80.00 111.20 -angle 2 2 44 56.20 109.47 -angle 6 2 44 56.20 109.47 -angle 10 2 44 56.20 109.47 -angle 13 2 44 56.20 109.47 -angle 3 2 44 80.00 111.20 -angle 2 2 48 63.00 112.40 -angle 10 2 48 63.00 114.00 -angle 2 2 51 63.00 112.40 -angle 6 2 51 63.00 112.40 -angle 2 2 53 80.00 111.20 -angle 2 2 55 80.00 111.20 -angle 10 2 80 63.00 115.60 -angle 2 3 4 80.00 120.40 -angle 1 3 4 80.00 121.00 -angle 3 3 4 80.00 121.40 -angle 4 3 4 80.00 126.00 -angle 4 3 5 80.00 121.00 -angle 4 3 6 80.00 120.40 -angle 5 3 10 70.00 115.00 -angle 4 3 10 80.00 120.40 -angle 5 3 12 70.00 120.00 -angle 12 3 12 85.00 120.00 -angle 5 3 13 70.00 108.00 -angle 13 3 13 70.00 116.00 -angle 1 3 13 80.00 111.00 -angle 3 3 13 80.00 117.20 -angle 4 3 13 80.00 120.40 -angle 10 3 20 81.00 111.40 -angle 13 3 20 81.00 111.40 -angle 4 3 20 83.00 123.40 -angle 13 3 21 75.00 109.00 -angle 4 3 21 75.00 119.00 -angle 24 3 24 70.00 114.20 -angle 2 3 24 70.00 116.60 -angle 3 3 24 70.00 116.60 -angle 6 3 24 70.00 116.60 -angle 10 3 24 70.00 116.60 -angle 13 3 24 70.00 116.60 -angle 4 3 24 80.00 122.90 -angle 20 3 24 81.00 111.40 -angle 13 3 44 70.00 116.00 -angle 4 3 44 80.00 120.40 -angle 13 3 46 35.00 115.00 -angle 46 3 46 35.00 115.00 -angle 4 3 46 35.00 123.00 -angle 24 3 46 40.00 114.00 -angle 5 3 46 40.00 115.00 -angle 20 3 46 40.00 115.00 -angle 24 3 47 70.00 115.50 -angle 4 3 47 80.00 125.30 -angle 46 3 48 35.00 115.00 -angle 24 3 48 70.00 115.50 -angle 13 3 48 70.00 116.00 -angle 5 3 48 70.00 120.00 -angle 4 3 48 80.00 120.40 -angle 20 3 48 81.00 111.40 -angle 48 3 48 85.00 120.00 -angle 13 3 50 70.00 116.00 -angle 46 3 50 80.00 116.00 -angle 4 3 50 80.00 124.00 -angle 10 3 52 65.00 117.00 -angle 2 3 52 70.00 117.00 -angle 6 3 52 70.00 117.00 -angle 13 3 52 70.00 117.00 -angle 48 3 52 70.00 117.00 -angle 4 3 52 80.00 126.00 -angle 52 3 52 80.00 126.00 -angle 46 3 56 35.00 116.00 -angle 46 3 56 35.00 122.00 -angle 4 3 56 80.00 122.50 -angle 47 3 57 70.00 114.10 -angle 56 3 57 70.00 118.60 -angle 57 3 57 70.00 118.60 -angle 4 3 57 80.00 120.60 -angle 24 3 60 70.00 111.30 -angle 57 3 60 70.00 111.30 -angle 4 3 60 80.00 128.80 -angle 13 3 65 75.00 109.00 -angle 4 3 65 75.00 119.00 -angle 44 3 84 70.00 116.00 -angle 4 3 84 80.00 120.40 -angle 4 3 87 80.00 128.20 -angle 57 3 105 70.00 115.40 -angle 56 3 105 70.00 118.60 -angle 4 3 105 80.00 120.90 -angle 13 3 107 70.00 116.60 -angle 4 3 107 80.00 122.90 -angle 25 4 25 10.00 117.00 -angle 3 4 25 35.00 113.00 -angle 3 5 7 35.00 113.00 -angle 2 5 7 55.00 108.50 -angle 6 5 7 55.00 108.50 -angle 7 5 10 55.00 108.50 -angle 7 5 13 55.00 108.50 -angle 7 5 24 49.00 105.40 -angle 25 5 25 5.00 109.47 -angle 7 5 25 10.00 109.47 -angle 13 5 25 10.00 109.47 -angle 7 5 47 35.00 109.00 -angle 25 5 48 10.00 109.47 -angle 7 5 48 35.00 113.00 -angle 7 5 51 55.00 108.50 -angle 7 5 64 55.00 108.50 -angle 13 5 64 100.00 120.50 -angle 7 5 79 74.00 110.00 -angle 7 5 106 100.00 126.00 -angle 5 7 25 10.00 109.47 -angle 25 7 25 33.00 109.47 -angle 2 10 2 63.00 112.40 -angle 2 10 3 63.00 111.10 -angle 2 10 5 80.00 109.50 -angle 3 10 6 63.00 111.10 -angle 6 10 6 63.00 111.50 -angle 2 10 6 63.00 112.40 -angle 5 10 6 80.00 109.50 -angle 3 10 10 63.00 111.10 -angle 2 10 10 63.00 111.50 -angle 6 10 10 63.00 111.50 -angle 10 10 10 63.00 111.50 -angle 5 10 10 80.00 109.50 -angle 2 10 20 80.00 109.50 -angle 6 10 20 80.00 109.50 -angle 10 10 20 80.00 109.50 -angle 3 10 24 63.00 110.10 -angle 6 10 24 80.00 109.50 -angle 2 10 24 80.00 109.70 -angle 10 10 24 80.00 109.70 -angle 2 10 44 56.20 109.47 -angle 6 10 44 56.20 109.47 -angle 10 10 44 56.20 109.47 -angle 13 10 44 56.20 109.47 -angle 3 10 44 80.00 109.70 -angle 2 10 48 63.00 112.40 -angle 20 10 48 80.00 109.50 -angle 2 10 105 80.00 109.50 -angle 10 10 105 80.00 109.50 -angle 20 10 105 80.00 109.50 -angle 2 11 2 70.00 124.00 -angle 2 11 6 70.00 124.00 -angle 6 11 6 70.00 124.00 -angle 2 11 9 70.00 118.00 -angle 6 11 9 70.00 118.00 -angle 9 11 10 70.00 118.00 -angle 2 11 10 70.00 124.00 -angle 6 11 10 70.00 124.00 -angle 10 11 10 70.00 124.00 -angle 2 11 11 70.00 118.00 -angle 6 11 11 70.00 118.00 -angle 9 11 11 70.00 118.00 -angle 10 11 11 70.00 118.00 -angle 11 11 11 70.00 118.00 -angle 9 11 13 70.00 118.00 -angle 11 11 13 70.00 118.00 -angle 2 11 13 70.00 124.00 -angle 6 11 13 70.00 124.00 -angle 10 11 13 70.00 124.00 -angle 13 11 13 70.00 124.00 -angle 9 11 14 70.00 118.00 -angle 11 11 14 70.00 118.00 -angle 9 11 79 70.00 118.00 -angle 2 12 12 70.00 120.00 -angle 3 12 12 85.00 120.00 -angle 12 12 12 85.00 120.00 -angle 12 12 48 85.00 120.00 -angle 12 12 60 85.00 120.00 -angle 12 12 81 85.00 120.00 -angle 1 13 1 77.00 109.10 -angle 2 13 2 40.00 109.50 -angle 1 13 3 50.00 109.50 -angle 2 13 3 63.00 111.10 -angle 3 13 3 63.00 111.10 -angle 2 13 6 40.00 109.50 -angle 6 13 6 40.00 109.50 -angle 3 13 6 63.00 109.50 -angle 1 13 13 50.00 109.50 -angle 5 13 13 50.00 109.50 -angle 13 13 13 58.35 112.70 -angle 3 13 13 63.00 111.10 -angle 13 13 15 50.00 108.60 -angle 13 13 16 50.00 114.70 -angle 13 13 19 58.35 112.70 -angle 3 13 20 50.00 109.50 -angle 13 13 20 50.00 109.50 -angle 3 13 21 69.00 109.80 -angle 13 13 21 69.00 109.80 -angle 21 13 21 78.00 111.70 -angle 13 13 22 50.00 108.60 -angle 20 13 24 50.00 109.50 -angle 3 13 24 63.00 110.10 -angle 2 13 24 80.00 109.70 -angle 13 13 24 80.00 109.70 -angle 16 13 44 50.00 114.70 -angle 2 13 44 56.20 109.47 -angle 6 13 44 56.20 109.47 -angle 10 13 44 56.20 109.47 -angle 13 13 44 56.20 109.47 -angle 3 13 44 80.00 111.20 -angle 46 13 46 33.00 107.80 -angle 18 13 46 35.00 108.50 -angle 19 13 46 35.00 108.50 -angle 2 13 46 35.00 109.50 -angle 3 13 46 35.00 109.50 -angle 5 13 46 35.00 109.50 -angle 15 13 46 35.00 109.50 -angle 16 13 46 35.00 109.50 -angle 20 13 46 35.00 109.50 -angle 22 13 46 35.00 109.50 -angle 24 13 46 35.00 109.50 -angle 44 13 46 35.00 109.50 -angle 13 13 46 37.50 110.70 -angle 1 13 46 40.00 107.00 -angle 21 13 46 51.00 107.60 -angle 46 13 47 35.00 109.50 -angle 1 13 47 50.00 109.50 -angle 13 13 47 63.00 111.10 -angle 47 13 47 63.00 112.40 -angle 46 13 48 35.00 109.50 -angle 47 13 48 40.00 109.50 -angle 48 13 48 40.00 109.50 -angle 1 13 48 50.00 109.50 -angle 5 13 48 50.00 109.50 -angle 20 13 48 50.00 109.50 -angle 16 13 48 50.00 114.70 -angle 3 13 48 63.00 112.00 -angle 2 13 48 63.00 114.00 -angle 13 13 48 63.00 114.00 -angle 44 13 48 80.00 111.20 -angle 46 13 50 35.00 109.50 -angle 46 13 51 37.50 110.70 -angle 5 13 51 50.00 109.50 -angle 13 13 51 58.35 112.70 -angle 46 13 53 35.00 109.50 -angle 3 13 53 80.00 111.20 -angle 13 13 53 80.00 111.20 -angle 46 13 55 35.00 109.50 -angle 13 13 55 80.00 111.20 -angle 46 13 56 35.00 109.50 -angle 3 13 56 63.00 110.10 -angle 13 13 56 65.00 109.00 -angle 46 13 57 35.00 109.50 -angle 48 13 57 80.00 111.20 -angle 46 13 60 35.00 109.50 -angle 13 13 60 63.00 114.00 -angle 46 13 64 41.00 109.50 -angle 13 13 64 43.00 109.50 -angle 48 13 64 43.00 109.50 -angle 46 13 65 51.00 107.60 -angle 3 13 65 69.00 109.80 -angle 13 13 65 69.00 110.00 -angle 48 13 65 69.00 110.00 -angle 65 13 65 78.00 111.70 -angle 46 13 66 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20 60.00 100.00 -angle 20 108 20 60.00 110.00 -angle 13 108 21 35.00 110.50 -angle 45 108 45 35.00 109.50 -angle 13 108 45 35.00 110.50 -angle 46 108 46 35.00 109.50 -angle 13 108 46 35.00 110.50 -angle 13 108 65 35.00 110.50 -angle 13 108 66 35.00 110.50 -angle 13 108 108 50.00 112.00 -angle 46 109 48 35.00 123.30 -angle 46 109 50 35.00 120.00 -angle 13 109 50 70.00 124.00 -angle 46 109 109 35.00 120.00 -angle 13 109 109 70.00 124.00 -angle 50 109 109 70.00 124.00 -angle 48 109 109 85.00 117.00 -angle 4 110 47 160.00 180.00 -angle 47 110 47 160.00 180.00 - - - ################################ - ## ## - ## Urey-Bradley Parameters ## - ## ## - ################################ - - -ureybrad 35 34 35 38.25 1.5537 - - - ##################################### - ## ## - ## Improper Torsional Parameters ## - ## ## - ##################################### - - -imptors 0 0 3 4 21.000 180.0 2 -imptors 0 0 3 52 21.000 180.0 2 -imptors 0 0 24 0 5.000 180.0 2 -imptors 0 0 47 0 30.000 180.0 2 -imptors 0 0 48 0 5.000 180.0 2 - - - ############################ - ## ## - ## Torsional Parameters ## - ## ## - ############################ - - - ################################################################### - ## ## - ## Alternative Torsional Parameter Values for Use with OPLS-AA ## - ## ## - ## For some torsions, OPLS-AA has multiple possible parameter ## - ## values; the list below shows functional groups for which ## - ## these alternate (commented) values should be preferred; the ## - ## values are in the same order as in the full parameter list ## - ## ## - ## 4 3 3 36 generic (default) ## - ## 4 3 3 36 dicarbonyls ## - ## 36 3 3 36 hydrocarbon (default) ## - ## 36 3 3 36 dicarbonyls ## - ## 13 3 5 7 carboxylic acid (default) ## - ## 13 3 5 7 1,2-diacid monoanion ## - ## 4 3 13 13 peptide (default) ## - ## 4 3 13 13 propanamide ## - ## 4 3 13 13 carboxylic acid ## - ## 4 3 13 13 dicarboxylic acid ## - ## 4 3 13 13 aldyhyde, ketone, acyl halide ## - ## 4 3 13 13 1,2-diacid monoanion ## - ## 5 3 13 13 carboxylic acid (default) ## - ## 5 3 13 13 dicarboxylic acid ## - ## 35 3 13 13 peptide psi' (default) ## - ## 35 3 13 13 propanamide ## - ## 35 3 13 13 beta-3-peptide, last psi ## - ## 4 3 29 13 esters (default) ## - ## 4 3 29 13 benzoic esters ## - ## 7 5 13 13 alcohols (default) ## - ## 7 5 13 13 trifluoroethanol ## - ## 7 5 13 13 hexopyranoses ## - ## 7 5 13 36 alcohols (default) ## - ## 7 5 13 36 axial cyclohexanol ## - ## 7 5 13 36 trifluoroethanol ## - ## 0 13 13 13 alcohols, ethers (default) ## - ## 0 13 13 13 hexopyranoses ## - ## 3 13 13 3 dicarboxylic acid (default) ## - ## 3 13 13 3 1,2-diacid monoanion ## - ## 3 13 13 13 butanamide (default) ## - ## 3 13 13 13 carboxylate ion ## - ## 3 13 13 13 aldyhyde, ketone, acyl halide ## - ## 3 13 13 36 all carbonyls (default) ## - ## 3 13 13 36 dicarboxylic acid ## - ## 3 13 13 36 aldehyde, ketone, acyl halide ## - ## 5 13 13 5 diols only (default) ## - ## 5 13 13 5 triols only ## - ## 5 13 13 5 hexopyranoses ## - ## 13 13 13 13 hydrocarbon (default) ## - ## 13 13 13 13 perfluoroalkane ## - ## 13 13 13 35 peptide chi-1 (default) ## - ## 13 13 13 35 N-propylformamide ## - ## 36 13 13 69 generic (default) ## - ## 36 13 13 69 sulfone ## - ## 13 13 33 13 amine (default) ## - ## 13 13 33 13 exocyclic amine ## - ## 13 13 33 13 exocyclic 1,4-diamine ## - ## 13 13 33 34 amine (default) ## - ## 13 13 33 34 azetidine, 4-ring ## - ## 13 13 33 34 pyrrolidine, 5-ring ## - ## 13 13 33 34 cyclic amine ## - ## 13 13 33 34 cyclic 1,4-diamine ## - ## 13 13 35 3 peptide phi' (default) ## - ## 13 13 35 3 N-ethylformamide ## - ## 13 13 35 3 beta-3-peptide, first theta tors ## - ## 13 13 35 13 proline, CD-N-CA-CB (default) ## - ## 13 13 35 13 proline, CG-CD-N-CA ## - ## 36 13 35 3 peptide phi'' (default) ## - ## 36 13 35 3 N-methylformamide ## - ## 13 13 47 0 imidazole, indole, purine (default) ## - ## 13 13 47 0 nucleoside chi ## - ## 13 13 47 52 nucleoside (default) ## - ## 13 13 47 52 imidazole, indole, purine ## - ## 29 13 47 0 imidazole, indole, purine (default) ## - ## 29 13 47 0 nucleoside chi ## - ## 29 13 95 52 nucleoside (default) ## - ## 29 13 95 52 imidazole, indole, purine ## - ## 13 13 97 13 generic (default) ## - ## 13 13 97 13 generic ## - ## 17 15 38 0 aromatic thiol (default) ## - ## 17 15 38 0 aromatic thiol, N-C-S-H ## - ## 13 29 54 42 phosphonates (default) ## - ## 13 29 54 42 dimethyl phosphate ## - ## 34 35 72 16 diaryl amine (default) ## - ## 34 35 72 16 aniline-like ## - ## 34 35 72 29 diaryl amine (default) ## - ## 34 35 72 29 aniline-like ## - ## 13 40 40 37 diene (default) ## - ## 13 40 40 37 2-methyl-1,3-butadiene ## - ## 0 46 72 0 generic (default) ## - ## 0 46 72 0 generic ## - ## 0 47 72 0 generic (default) ## - ## 0 47 72 0 generic ## - ## 0 47 74 0 generic (default) ## - ## 0 47 74 0 generic ## - ## 0 47 74 0 generic ## - ## 0 51 72 0 generic (default) ## - ## 0 51 72 0 HA-CR-NB-?? or N?-CR-NB-?? ## - ## 0 72 77 0 generic (default) ## - ## 0 72 77 0 biphenyl-like, N-C-C-C ## - ## ## - ################################################################### - - -torsion 0 2 2 2 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 0 2 2 6 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 1 2 2 2 -2.000 0.0 1 0.700 180.0 2 3.000 0.0 3 -torsion 1 2 2 6 -2.000 0.0 1 0.700 180.0 2 3.000 0.0 3 -torsion 2 2 2 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 6 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 10 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 13 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 65 -2.000 0.0 1 0.500 180.0 2 3.250 0.0 3 -torsion 6 2 2 6 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 6 2 2 65 -2.000 0.0 1 0.500 180.0 2 3.250 0.0 3 -torsion 10 2 2 10 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 6 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 10 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 0 2 10 2 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 10 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 13 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 6 2 20 2 -7.400 0.0 1 3.000 180.0 2 1.800 0.0 3 -torsion 6 2 20 6 -8.400 0.0 1 3.000 180.0 2 1.800 0.0 3 -torsion 4 3 3 4 1.600 0.0 1 3.200 180.0 2 0.000 0.0 3 -torsion 4 3 3 13 0.000 0.0 1 0.500 180.0 2 0.000 0.0 3 -torsion 4 3 3 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 3 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 4 3 3 36 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 13 3 3 13 0.700 0.0 1 -1.500 180.0 2 0.000 0.0 3 -torsion 13 3 3 24 -0.500 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 13 3 3 46 0.800 0.0 1 -0.760 180.0 2 0.000 0.0 3 -torsion 24 3 3 46 -0.900 0.0 1 0.300 180.0 2 0.000 0.0 3 -torsion 46 3 3 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -#torsion 36 3 3 36 0.800 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 3 5 7 3.000 0.0 1 5.500 180.0 2 0.000 0.0 3 -torsion 4 3 5 7 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 13 3 5 7 1.500 0.0 1 5.500 180.0 2 0.000 0.0 3 -#torsion 13 3 5 7 3.200 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 24 3 5 7 -2.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 46 3 5 7 1.500 0.0 1 5.500 180.0 2 0.000 0.0 3 -torsion 48 3 5 7 4.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 1 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 3 3 13 46 0.000 0.0 1 0.000 180.0 2 0.085 0.0 3 -torsion 4 3 13 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 0.000 0.0 1 1.166 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 0.000 0.0 1 0.546 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 -0.750 0.0 1 -0.550 180.0 2 -0.250 0.0 3 -#torsion 4 3 13 13 -0.277 0.0 1 1.228 180.0 2 -0.694 0.0 3 -#torsion 4 3 13 13 -1.000 0.0 1 -1.900 180.0 2 -0.900 0.0 3 -torsion 4 3 13 21 -0.650 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 44 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 4 3 13 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 48 0.000 0.0 1 0.546 180.0 2 0.000 0.0 3 -torsion 5 3 13 13 0.000 0.0 1 1.412 180.0 2 0.000 0.0 3 -#torsion 5 3 13 13 1.000 0.0 1 0.546 180.0 2 0.450 0.0 3 -torsion 5 3 13 44 5.260 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 5 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 3 13 13 1.454 0.0 1 -0.144 180.0 2 -0.775 0.0 3 -torsion 13 3 13 46 0.000 0.0 1 0.000 180.0 2 0.275 0.0 3 -torsion 20 3 13 13 0.000 0.0 1 0.000 180.0 2 -0.553 0.0 3 -torsion 20 3 13 46 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 -torsion 21 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 21 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 24 3 13 13 1.173 0.0 1 0.189 180.0 2 -1.200 0.0 3 -#torsion 35 3 13 13 3.250 0.0 1 -0.402 180.0 2 -0.136 0.0 3 -#torsion 35 3 13 13 3.260 0.0 1 0.440 180.0 2 0.600 0.0 3 -torsion 24 3 13 21 0.650 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 3 13 24 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 -torsion 24 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 48 3 13 46 0.000 0.0 1 0.000 180.0 2 0.275 0.0 3 -torsion 52 3 13 13 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 52 3 13 44 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 52 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 65 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 65 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 107 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 20 13 0.000 0.0 1 5.124 180.0 2 0.000 0.0 3 -#torsion 4 3 29 13 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 4 3 20 48 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 13 3 20 13 4.669 0.0 1 5.124 180.0 2 0.000 0.0 3 -torsion 13 3 20 48 1.500 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 24 3 20 13 -2.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 46 3 20 13 4.669 0.0 1 5.124 180.0 2 0.000 0.0 3 -torsion 48 3 20 13 4.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 3 3 24 13 0.400 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 3 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 24 5 0.000 0.0 1 6.603 180.0 2 0.000 0.0 3 -torsion 4 3 24 13 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 24 47 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 24 48 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 24 91 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 5 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 5 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 24 5 4.542 0.0 1 6.603 180.0 2 1.045 0.0 3 -torsion 13 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 13 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 20 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 20 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 24 3 24 3 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 24 3 24 13 4.600 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 46 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 46 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 47 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 48 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 48 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 48 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 48 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 84 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 84 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 84 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 87 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 87 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 87 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 87 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 0 3 47 13 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 4 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 47 47 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 47 47 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 24 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 3 47 47 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 107 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 107 3 47 47 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 5 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 13 3 48 48 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 20 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 24 3 48 48 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 46 3 48 48 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 0 3 50 13 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 4 3 50 47 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 50 47 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 13 3 50 47 0.800 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 13 3 56 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 3 56 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 3 56 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 3 56 45 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 0 3 60 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 -torsion 4 3 60 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 -torsion 4 3 82 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 82 57 2.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 4 3 82 61 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 82 3 82 57 -2.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 82 3 82 61 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 4 3 84 20 -0.750 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 4 3 84 87 0.750 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 84 3 84 20 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 84 3 84 87 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 48 3 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 3 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 4 3 87 84 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 4 3 87 87 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 24 3 87 84 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 24 3 87 87 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 4 3 107 13 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 107 13 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 109 109 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 109 109 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 0 4 106 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 10 2 0.300 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 7 5 10 6 0.300 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 7 5 13 2 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 7 5 13 6 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 7 5 13 13 -0.356 0.0 1 -0.174 180.0 2 0.492 0.0 3 -#torsion 7 5 13 13 4.478 0.0 1 -2.175 180.0 2 0.000 0.0 3 -#torsion 7 5 13 13 2.674 0.0 1 -2.883 180.0 2 1.026 0.0 3 -torsion 7 5 13 46 0.000 0.0 1 0.000 180.0 2 0.352 0.0 3 -#torsion 7 5 13 36 -2.589 0.0 1 -1.123 180.0 2 0.270 0.0 3 -#torsion 7 5 13 36 0.000 0.0 1 0.000 180.0 2 0.476 0.0 3 -torsion 7 5 13 47 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 13 48 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 13 50 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 44 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 7 5 44 45 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 7 5 24 3 5.519 0.0 1 -6.700 180.0 2 0.581 0.0 3 -torsion 7 5 24 45 2.722 0.0 1 -5.154 180.0 2 0.000 0.0 3 -torsion 7 5 47 47 0.000 0.0 1 1.682 180.0 2 0.000 0.0 3 -torsion 7 5 48 48 0.000 0.0 1 1.682 180.0 2 0.000 0.0 3 -torsion 7 5 51 20 -1.257 0.0 1 -1.806 180.0 2 0.003 0.0 3 -torsion 7 5 56 3 3.000 0.0 1 3.000 180.0 2 0.000 0.0 3 -torsion 7 5 64 4 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 64 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 79 13 -0.750 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 79 23 0.750 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 79 48 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 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180.0 2 0.258 0.0 3 -torsion 13 13 13 19 0.000 0.0 1 -0.650 180.0 2 0.000 0.0 3 -torsion 13 13 13 21 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 44 2.392 0.0 1 -0.674 180.0 2 0.550 0.0 3 -torsion 13 13 13 24 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -#torsion 13 13 13 35 1.964 0.0 1 0.000 180.0 2 0.659 0.0 3 -torsion 13 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 13 13 51 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 -torsion 13 13 13 53 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 -torsion 13 13 13 65 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 66 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 79 1.262 0.0 1 -0.198 180.0 2 0.465 0.0 3 -torsion 13 13 13 107 1.964 0.0 1 0.000 180.0 2 0.659 0.0 3 -torsion 13 13 13 108 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 15 13 13 46 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -torsion 16 13 13 46 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -torsion 19 13 13 46 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 -torsion 20 13 13 20 -0.550 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 20 13 13 46 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 -torsion 21 13 13 21 -0.250 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 21 13 13 44 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 21 13 13 46 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 44 13 13 44 11.035 0.0 1 -0.968 180.0 2 0.270 0.0 3 -torsion 44 13 13 46 -1.013 0.0 1 -0.709 180.0 2 0.473 0.0 3 -torsion 44 13 13 48 -0.800 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 13 13 46 0.000 0.0 1 0.000 180.0 2 0.464 0.0 3 -torsion 24 13 13 48 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 24 13 13 80 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 46 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 13 13 47 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 -torsion 46 13 13 48 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 51 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 13 13 53 0.000 0.0 1 0.000 180.0 2 0.384 0.0 3 -torsion 46 13 13 55 0.000 0.0 1 0.000 180.0 2 -0.582 0.0 3 -torsion 46 13 13 59 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 62 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 65 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 46 13 13 66 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 46 13 13 79 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -#torsion 36 13 13 69 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 -torsion 46 13 13 80 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 82 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 83 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 84 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 87 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 88 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 102 0.000 0.0 1 0.000 180.0 2 -0.225 0.0 3 -torsion 46 13 13 104 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 13 13 107 0.000 0.0 1 0.000 180.0 2 0.464 0.0 3 -torsion 46 13 13 108 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 -torsion 46 13 13 109 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 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0.0 1 -0.417 180.0 2 0.418 0.0 3 -#torsion 13 13 33 34 1.522 0.0 1 -0.417 180.0 2 0.418 0.0 3 -torsion 46 13 44 13 0.000 0.0 1 0.000 180.0 2 0.560 0.0 3 -torsion 46 13 44 45 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 46 13 44 48 0.000 0.0 1 0.000 180.0 2 0.560 0.0 3 -torsion 0 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 24 3 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 -torsion 3 13 24 13 -1.737 0.0 1 1.251 180.0 2 -3.501 0.0 3 -torsion 3 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 24 3 0.000 0.0 1 0.462 180.0 2 0.000 0.0 3 -#torsion 13 13 35 3 -1.396 0.0 1 -0.427 180.0 2 0.000 0.0 3 -#torsion 13 13 35 3 1.130 0.0 1 -1.420 180.0 2 0.440 0.0 3 -torsion 13 13 24 13 4.753 0.0 1 -0.734 180.0 2 0.000 0.0 3 -#torsion 13 13 35 13 2.859 0.0 1 2.058 180.0 2 -11.266 0.0 3 -torsion 13 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 24 59 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 24 79 2.929 0.0 1 -2.533 180.0 2 0.497 0.0 3 -torsion 13 13 24 91 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 46 13 24 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 36 13 35 3 0.000 0.0 1 0.000 180.0 2 -0.139 0.0 3 -torsion 46 13 24 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 13 24 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 13 24 79 1.362 0.0 1 -1.457 180.0 2 0.149 0.0 3 -torsion 48 13 24 59 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 47 13 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 -torsion 0 13 47 46 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 -torsion 0 13 47 47 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 47 50 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 13 47 47 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 47 13 2.817 0.0 1 -0.169 180.0 2 0.543 0.0 3 -torsion 13 13 47 47 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 -torsion 13 13 47 50 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 -torsion 46 13 47 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 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0.0 3 -torsion 48 48 48 66 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 109 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 50 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 60 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 65 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 66 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 109 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 56 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 50 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 48 48 50 47 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 56 48 50 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 56 48 50 47 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 48 48 53 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 48 48 53 54 0.000 0.0 1 0.000 180.0 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2 0.000 0.0 3 -torsion 49 48 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 56 48 86 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 56 48 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 88 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 56 48 101 13 0.000 0.0 1 3.651 180.0 2 0.000 0.0 3 -torsion 48 48 102 103 0.000 0.0 1 1.150 180.0 2 0.000 0.0 3 -torsion 48 48 109 13 0.205 0.0 1 -0.531 180.0 2 0.000 0.0 3 -torsion 48 48 109 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 48 48 109 109 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 0 50 50 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 3 50 50 3 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 13 50 50 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 50 50 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 50 50 47 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -#torsion 13 40 40 37 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 46 50 50 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 50 50 47 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 50 50 47 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 -torsion 13 50 109 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 50 109 109 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 46 50 109 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 50 109 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 50 109 109 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 50 109 13 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 50 109 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 50 109 109 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 -torsion 13 53 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 48 53 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 45 55 59 0 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 -torsion 13 56 56 13 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 13 56 56 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 56 56 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 56 59 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 56 59 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 56 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 56 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 56 82 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 46 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 48 56 86 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 56 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 57 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 45 57 60 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 57 61 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 57 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 57 81 0 0.000 0.0 1 3.050 180.0 2 0.000 0.0 3 -torsion 0 57 82 0 0.000 0.0 1 4.650 180.0 2 0.000 0.0 3 -#torsion 0 47 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 57 82 49 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 45 57 82 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 57 84 0 0.000 0.0 1 2.800 180.0 2 0.000 0.0 3 -#torsion 0 47 74 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -#torsion 0 47 74 0 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 -torsion 45 57 84 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 61 57 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 84 57 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 60 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 60 61 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 60 80 0 0.000 0.0 1 3.350 180.0 2 0.000 0.0 3 -torsion 0 60 81 0 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 0 60 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 60 87 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 60 60 87 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 61 61 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 61 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 61 82 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 51 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 61 82 49 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 83 61 82 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 88 61 82 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 88 61 82 20 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 61 83 0 0.000 0.0 1 4.800 180.0 2 0.000 0.0 3 -torsion 82 61 83 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 82 61 83 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 61 84 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 61 88 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 82 61 88 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 80 84 0 0.000 0.0 1 13.050 180.0 2 0.000 0.0 3 -torsion 0 82 84 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 16 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 20 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 57 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 61 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 82 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 72 77 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 83 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 83 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 49 83 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 49 83 84 16 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 49 83 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 61 83 84 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 61 83 84 20 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 61 83 84 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 83 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 61 83 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 61 83 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 84 83 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 84 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 16 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 49 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 16 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 20 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 57 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 84 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 84 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 84 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 84 88 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 16 84 88 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 16 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 20 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 84 88 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 86 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 48 86 86 56 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 48 86 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 48 86 88 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 48 86 88 61 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 56 86 88 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 87 87 20 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 87 87 57 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 87 87 87 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 49 87 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 4 89 90 13 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 89 90 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 89 90 48 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 89 90 91 0.000 0.0 1 20.000 180.0 2 0.000 0.0 3 -torsion 91 89 90 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 91 89 90 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 91 89 90 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 91 89 90 91 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 0 89 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 89 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 89 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 90 89 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 90 89 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 90 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 90 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 90 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 91 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 91 91 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 91 91 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 91 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 91 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 91 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 91 91 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 109 109 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 109 109 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 48 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 48 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 48 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 50 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 50 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 109 109 109 109 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 - - - ################################################################ - ## ## - ## Additional Torsional Parameter Values Used with OPLS-AA ## - ## ## - ## The torsions listed below were added to official OPLS-AA ## - ## to complete the set needed for proteins; the values were ## - ## obtained by analogy from the closest OPLS-AA torsions; ## - ## most of the added values are for HIP or N-terminal AAs; ## - ## ## - ################################################################ - - -torsion 24 3 13 53 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 -torsion 52 3 13 24 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 3 13 13 53 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 13 83 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 3 13 13 84 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 3 13 13 85 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 5 13 13 53 6.280 0.0 1 -1.467 180.0 2 2.030 0.0 3 -torsion 15 13 13 53 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 -torsion 16 13 13 53 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 -torsion 13 13 13 55 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 -torsion 24 13 13 83 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 53 13 13 83 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 13 13 84 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 53 13 13 84 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 13 13 85 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 46 13 13 85 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 53 13 13 85 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 53 13 1.438 0.0 1 -0.124 180.0 2 0.264 0.0 3 -torsion 3 13 53 54 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 -torsion 13 13 53 54 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 -torsion 46 13 55 54 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 85 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 85 57 1.700 0.0 1 -0.600 180.0 2 0.000 0.0 3 -torsion 46 13 85 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 55 48 55 54 0.000 0.0 1 3.900 180.0 2 0.000 0.0 3 -torsion 0 48 81 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 57 85 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 85 85 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 - - - ################################################################ - ## ## - ## Additional Torsional Parameter Values Used with OPLS-AA ## - ## ## - ## The torsions listed below were added to official OPLS-AA ## - ## to complete the values needed for selected organics ## - ## ## - ################################################################ - - -torsion 13 13 13 20 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 -torsion 13 13 13 47 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 1 -0.2200 -charge 2 0.2200 -charge 3 0.5500 -charge 4 -0.5000 -charge 5 -0.5800 -charge 6 0.0800 -charge 7 0.4500 -charge 8 0.0000 -charge 9 0.0000 -charge 10 0.0000 -charge 11 0.0000 -charge 12 0.0000 -charge 13 0.0000 -charge 14 0.0000 -charge 15 0.0000 -charge 16 0.0000 -charge 17 0.0000 -charge 18 0.0000 -charge 19 0.0000 -charge 20 -0.7000 -charge 21 0.4350 -charge 22 0.2650 -charge 23 0.2650 -charge 24 -0.4700 -charge 25 -0.4500 -charge 26 -0.4700 -charge 27 -0.3000 -charge 28 0.2350 -charge 29 0.2700 -charge 30 0.1800 -charge 31 0.1800 -charge 32 0.2350 -charge 33 0.2350 -charge 34 0.3000 -charge 35 0.3000 -charge 36 -0.4300 -charge 37 0.2800 -charge 38 0.1500 -charge 39 0.2650 -charge 40 0.2650 -charge 41 -0.5000 -charge 42 0.2500 -charge 43 0.2500 -charge 44 0.5000 -charge 45 -0.2500 -charge 46 0.4200 -charge 47 -0.1400 -charge 48 0.2480 -charge 49 -0.0620 -charge 50 0.1390 -charge 51 -0.4590 -charge 52 0.1600 -charge 53 -0.5000 -charge 54 -0.5700 -charge 55 0.5000 -charge 56 0.2850 -charge 57 0.0000 -charge 58 0.0000 -charge 59 0.0000 -charge 60 0.0000 -charge 61 0.0000 -charge 62 0.0000 -charge 63 -0.8340 -charge 64 0.4170 -charge 65 0.0000 -charge 66 0.5200 -charge 67 -1.0400 -charge 68 -0.8220 -charge 69 0.4110 -charge 70 0.0000 -charge 71 0.5110 -charge 72 -1.0220 -charge 73 0.0000 -charge 74 0.2410 -charge 75 -0.2410 -charge 76 -0.8200 -charge 77 0.4100 -charge 78 -1.0200 -charge 79 0.3400 -charge 80 -0.1800 -charge 81 -0.1200 -charge 82 -0.0600 -charge 83 -0.2400 -charge 84 0.0000 -charge 85 0.0600 -charge 86 0.0000 -charge 87 -0.1150 -charge 88 -0.2300 -charge 89 0.1150 -charge 90 -0.1150 -charge 91 0.1150 -charge 92 0.0000 -charge 93 -0.0650 -charge 94 -0.0050 -charge 95 -0.1150 -charge 96 -0.6830 -charge 97 0.4180 -charge 98 0.0400 -charge 99 0.1450 -charge 100 0.2050 -charge 101 0.2650 -charge 102 0.1263 -charge 103 0.5323 -charge 104 -0.6351 -charge 105 0.4286 -charge 106 -0.2057 -charge 107 0.0825 -charge 108 0.1500 -charge 109 -0.5850 -charge 110 0.4350 -charge 111 -0.7000 -charge 112 0.4350 -charge 113 -0.7300 -charge 114 0.4650 -charge 115 0.1450 -charge 116 0.2050 -charge 117 0.2650 -charge 118 0.0600 -charge 119 -0.1700 -charge 120 0.0000 -charge 121 -0.2850 -charge 122 -0.4000 -charge 123 0.1100 -charge 124 0.1400 -charge 125 0.1700 -charge 126 0.2000 -charge 127 0.0300 -charge 128 -0.4000 -charge 129 -0.7000 -charge 130 0.4350 -charge 131 0.2000 -charge 132 0.1000 -charge 133 0.2650 -charge 134 0.1000 -charge 135 0.3000 -charge 136 0.1000 -charge 137 0.3650 -charge 138 0.1000 -charge 139 0.4000 -charge 140 0.4650 -charge 141 0.0850 -charge 142 -0.3350 -charge 143 -0.4700 -charge 144 -0.4350 -charge 145 -0.2175 -charge 146 0.1550 -charge 147 0.2350 -charge 148 0.0600 -charge 149 0.1200 -charge 150 0.1800 -charge 151 0.0375 -charge 152 0.0975 -charge 153 0.1575 -charge 154 0.2175 -charge 155 0.0375 -charge 156 0.0975 -charge 157 0.1575 -charge 158 0.2175 -charge 159 0.0000 -charge 160 0.2000 -charge 161 0.2600 -charge 162 0.3200 -charge 163 -0.0550 -charge 164 -0.3200 -charge 165 0.0800 -charge 166 0.1400 -charge 167 0.2000 -charge 168 -0.1200 -charge 169 0.0050 -charge 170 0.1025 -charge 171 0.1400 -charge 172 0.2000 -charge 173 0.7000 -charge 174 0.5650 -charge 175 0.5850 -charge 176 0.6150 -charge 177 0.5000 -charge 178 -0.5000 -charge 179 -0.7600 -charge 180 -0.5000 -charge 181 -0.1400 -charge 182 0.3800 -charge 183 0.3000 -charge 184 0.0200 -charge 185 -0.1100 -charge 186 0.0800 -charge 187 -0.0500 -charge 188 0.0100 -charge 189 0.1420 -charge 190 -0.3900 -charge 191 -0.5420 -charge 192 0.3330 -charge 193 -0.4900 -charge 194 0.4200 -charge 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0.1000 -charge 814 -0.2500 -charge 815 0.6000 -charge 816 -0.1500 -charge 817 -0.0250 -charge 818 -0.0450 -charge 819 0.1450 -charge 820 0.8880 -charge 821 1.0030 -charge 822 -0.6580 -charge 823 -0.6340 -charge 824 0.4110 -charge 825 -0.4420 -charge 826 0.4350 -charge 827 0.2250 -charge 828 0.2550 -charge 829 -0.0340 -charge 830 0.0030 -charge 831 0.3000 -charge 832 -0.0400 -charge 833 -0.0575 -charge 834 2.0000 -charge 835 -0.0700 -charge 836 0.0300 -charge 837 0.1300 -charge 838 -0.1300 -charge 839 0.1000 -charge 840 -0.6850 -charge 841 0.1550 -charge 842 -0.1000 -charge 843 -0.4270 -charge 844 0.2180 -charge 845 0.6000 -charge 846 -0.6000 -charge 847 -0.3600 -charge 848 0.0000 -charge 849 0.0600 -charge 850 0.1200 -charge 851 0.1800 -charge 852 0.0600 -charge 853 0.5700 -charge 854 -0.5700 -charge 855 0.0000 -charge 856 0.0200 -charge 857 -0.0400 -charge 858 0.0000 -charge 859 0.0600 -charge 860 -0.0700 -charge 861 -0.1400 -charge 862 0.1700 -charge 863 0.1100 -charge 864 0.1500 -charge 865 0.1700 -charge 866 1.0000 -charge 867 0.8500 -charge 868 0.7000 -charge 869 0.5500 -charge 870 -0.1000 -charge 871 -0.4300 -charge 872 -0.3700 -charge 873 -0.3100 -charge 874 -0.2500 -charge 875 -1.0000 -charge 876 -1.0000 -charge 877 -1.0000 -charge 878 -1.0000 -charge 879 1.0000 -charge 880 1.0000 -charge 881 1.0000 -charge 882 1.0000 -charge 883 1.0000 -charge 884 2.0000 -charge 885 2.0000 -charge 886 2.0000 -charge 887 2.0000 -charge 888 -0.0500 -charge 889 0.0500 -charge 890 0.1500 -charge 891 0.2500 -charge 892 0.1000 -charge 893 0.1150 -charge 894 0.1350 -charge 895 0.0150 -charge 896 0.1550 -charge 897 0.0000 -charge 898 -0.1150 -charge 899 0.1500 -charge 900 -0.2500 -charge 901 -0.1000 -charge 902 0.0500 -charge 903 -0.1000 -charge 904 0.2000 -charge 905 -0.2500 -charge 906 0.0880 - - - ######################################## - ## ## - ## Biopolymer Atom Type Conversions ## - ## ## - ######################################## - - -biotype 1 N "Glycine" 180 -biotype 2 CA "Glycine" 165 -biotype 3 C "Glycine" 177 -biotype 4 HN "Glycine" 183 -biotype 5 O "Glycine" 178 -biotype 6 HA "Glycine" 85 -biotype 7 N "Alanine" 180 -biotype 8 CA "Alanine" 166 -biotype 9 C "Alanine" 177 -biotype 10 HN "Alanine" 183 -biotype 11 O "Alanine" 178 -biotype 12 HA "Alanine" 85 -biotype 13 CB "Alanine" 80 -biotype 14 HB "Alanine" 85 -biotype 15 N "Valine" 180 -biotype 16 CA "Valine" 166 -biotype 17 C "Valine" 177 -biotype 18 HN "Valine" 183 -biotype 19 O "Valine" 178 -biotype 20 HA "Valine" 85 -biotype 21 CB "Valine" 82 -biotype 22 HB "Valine" 85 -biotype 23 CG1 "Valine" 80 -biotype 24 HG1 "Valine" 85 -biotype 25 CG2 "Valine" 80 -biotype 26 HG2 "Valine" 85 -biotype 27 N "Leucine" 180 -biotype 28 CA "Leucine" 166 -biotype 29 C "Leucine" 177 -biotype 30 HN "Leucine" 183 -biotype 31 O "Leucine" 178 -biotype 32 HA "Leucine" 85 -biotype 33 CB "Leucine" 81 -biotype 34 HB "Leucine" 85 -biotype 35 CG "Leucine" 82 -biotype 36 HG "Leucine" 85 -biotype 37 CD1 "Leucine" 80 -biotype 38 HD1 "Leucine" 85 -biotype 39 CD2 "Leucine" 80 -biotype 40 HD2 "Leucine" 85 -biotype 41 N "Isoleucine" 180 -biotype 42 CA "Isoleucine" 166 -biotype 43 C "Isoleucine" 177 -biotype 44 HN "Isoleucine" 183 -biotype 45 O "Isoleucine" 178 -biotype 46 HA "Isoleucine" 85 -biotype 47 CB "Isoleucine" 82 -biotype 48 HB "Isoleucine" 85 -biotype 49 CG1 "Isoleucine" 80 -biotype 50 HG1 "Isoleucine" 85 -biotype 51 CG2 "Isoleucine" 81 -biotype 52 HG2 "Isoleucine" 85 -biotype 53 CD "Isoleucine" 80 -biotype 54 HD "Isoleucine" 85 -biotype 55 N "Serine" 180 -biotype 56 CA "Serine" 166 -biotype 57 C "Serine" 177 -biotype 58 HN "Serine" 183 -biotype 59 O "Serine" 178 -biotype 60 HA "Serine" 85 -biotype 61 CB "Serine" 99 -biotype 62 HB "Serine" 85 -biotype 63 OG "Serine" 96 -biotype 64 HG "Serine" 97 -biotype 65 N "Threonine" 180 -biotype 66 CA "Threonine" 166 -biotype 67 C "Threonine" 177 -biotype 68 HN "Threonine" 183 -biotype 69 O "Threonine" 178 -biotype 70 HA "Threonine" 85 -biotype 71 CB "Threonine" 100 -biotype 72 HB "Threonine" 85 -biotype 73 OG1 "Threonine" 96 -biotype 74 HG1 "Threonine" 97 -biotype 75 CG2 "Threonine" 80 -biotype 76 HG2 "Threonine" 85 -biotype 77 N "Cysteine (SH)" 180 -biotype 78 CA "Cysteine (SH)" 166 -biotype 79 C "Cysteine (SH)" 177 -biotype 80 HN "Cysteine (SH)" 183 -biotype 81 O "Cysteine (SH)" 178 -biotype 82 HA "Cysteine (SH)" 85 -biotype 83 CB "Cysteine (SH)" 148 -biotype 84 HB "Cysteine (SH)" 85 -biotype 85 SG "Cysteine (SH)" 142 -biotype 86 HG "Cysteine (SH)" 146 -biotype 87 N "Cystine (SS)" 180 -biotype 88 CA "Cystine (SS)" 166 -biotype 89 C "Cystine (SS)" 177 -biotype 90 HN "Cystine (SS)" 183 -biotype 91 O "Cystine (SS)" 178 -biotype 92 HA "Cystine (SS)" 85 -biotype 93 CB "Cystine (SS)" 156 -biotype 94 HB "Cystine (SS)" 85 -biotype 95 SG "Cystine (SS)" 145 -biotype 96 N "Cysteine (S-)" -1 -biotype 97 CA "Cysteine (S-)" -1 -biotype 98 C "Cysteine (S-)" -1 -biotype 99 HN "Cysteine (S-)" -1 -biotype 100 O "Cysteine (S-)" -1 -biotype 101 HA "Cysteine (S-)" -1 -biotype 102 CB "Cysteine (S-)" -1 -biotype 103 HB "Cysteine (S-)" -1 -biotype 104 SG "Cysteine (S-)" -1 -biotype 105 N "Proline" 181 -biotype 106 CA "Proline" 188 -biotype 107 C "Proline" 177 -biotype 108 O "Proline" 178 -biotype 109 HA "Proline" 85 -biotype 110 CB "Proline" 81 -biotype 111 HB "Proline" 85 -biotype 112 CG "Proline" 81 -biotype 113 HG "Proline" 85 -biotype 114 CD "Proline" 187 -biotype 115 HD "Proline" 85 -biotype 116 N "Phenylalanine" 180 -biotype 117 CA "Phenylalanine" 166 -biotype 118 C "Phenylalanine" 177 -biotype 119 HN "Phenylalanine" 183 -biotype 120 O "Phenylalanine" 178 -biotype 121 HA "Phenylalanine" 85 -biotype 122 CB "Phenylalanine" 94 -biotype 123 HB "Phenylalanine" 85 -biotype 124 CG "Phenylalanine" 90 -biotype 125 CD "Phenylalanine" 90 -biotype 126 HD "Phenylalanine" 91 -biotype 127 CE "Phenylalanine" 90 -biotype 128 HE "Phenylalanine" 91 -biotype 129 CZ "Phenylalanine" 90 -biotype 130 HZ "Phenylalanine" 91 -biotype 131 N "Tyrosine" 180 -biotype 132 CA "Tyrosine" 166 -biotype 133 C "Tyrosine" 177 -biotype 134 HN "Tyrosine" 183 -biotype 135 O "Tyrosine" 178 -biotype 136 HA "Tyrosine" 85 -biotype 137 CB "Tyrosine" 94 -biotype 138 HB "Tyrosine" 85 -biotype 139 CG "Tyrosine" 90 -biotype 140 CD "Tyrosine" 90 -biotype 141 HD "Tyrosine" 91 -biotype 142 CE "Tyrosine" 90 -biotype 143 HE "Tyrosine" 91 -biotype 144 CZ "Tyrosine" 108 -biotype 145 OH "Tyrosine" 109 -biotype 146 HH "Tyrosine" 110 -biotype 147 N "Tyrosine (O-)" -1 -biotype 148 CA "Tyrosine (O-)" -1 -biotype 149 C "Tyrosine (O-)" -1 -biotype 150 HN "Tyrosine (O-)" -1 -biotype 151 O "Tyrosine (O-)" -1 -biotype 152 HA "Tyrosine (O-)" -1 -biotype 153 CB "Tyrosine (O-)" -1 -biotype 154 HB "Tyrosine (O-)" -1 -biotype 155 CG "Tyrosine (O-)" -1 -biotype 156 CD "Tyrosine (O-)" -1 -biotype 157 HD "Tyrosine (O-)" -1 -biotype 158 CE "Tyrosine (O-)" -1 -biotype 159 HE "Tyrosine (O-)" -1 -biotype 160 CZ "Tyrosine (O-)" -1 -biotype 161 OH "Tyrosine (O-)" -1 -biotype 162 N "Tryptophan" 180 -biotype 163 CA "Tryptophan" 166 -biotype 164 C "Tryptophan" 177 -biotype 165 HN "Tryptophan" 183 -biotype 166 O "Tryptophan" 178 -biotype 167 HA "Tryptophan" 85 -biotype 168 CB "Tryptophan" 81 -biotype 169 HB "Tryptophan" 85 -biotype 170 CG "Tryptophan" 441 -biotype 171 CD1 "Tryptophan" 455 -biotype 172 HD1 "Tryptophan" 91 -biotype 173 CD2 "Tryptophan" 442 -biotype 174 NE1 "Tryptophan" 444 -biotype 175 HE1 "Tryptophan" 445 -biotype 176 CE2 "Tryptophan" 443 -biotype 177 CE3 "Tryptophan" 90 -biotype 178 HE3 "Tryptophan" 91 -biotype 179 CZ2 "Tryptophan" 90 -biotype 180 HZ2 "Tryptophan" 91 -biotype 181 CZ3 "Tryptophan" 90 -biotype 182 HZ3 "Tryptophan" 91 -biotype 183 CH2 "Tryptophan" 90 -biotype 184 HH2 "Tryptophan" 91 -biotype 185 N "Histidine (+)" 180 -biotype 186 CA "Histidine (+)" 166 -biotype 187 C "Histidine (+)" 177 -biotype 188 HN "Histidine (+)" 183 -biotype 189 O "Histidine (+)" 178 -biotype 190 HA "Histidine (+)" 85 -biotype 191 CB "Histidine (+)" 446 -biotype 192 HB "Histidine (+)" 85 -biotype 193 CG "Histidine (+)" 451 -biotype 194 ND1 "Histidine (+)" 453 -biotype 195 HD1 "Histidine (+)" 454 -biotype 196 CD2 "Histidine (+)" 451 -biotype 197 HD2 "Histidine (+)" 91 -biotype 198 CE1 "Histidine (+)" 450 -biotype 199 HE1 "Histidine (+)" 91 -biotype 200 NE2 "Histidine (+)" 453 -biotype 201 HE2 "Histidine (+)" 454 -biotype 202 N "Histidine (HD)" 180 -biotype 203 CA "Histidine (HD)" 166 -biotype 204 C "Histidine (HD)" 177 -biotype 205 HN "Histidine (HD)" 183 -biotype 206 O "Histidine (HD)" 178 -biotype 207 HA "Histidine (HD)" 85 -biotype 208 CB "Histidine (HD)" 446 -biotype 209 HB "Histidine (HD)" 85 -biotype 210 CG "Histidine (HD)" 449 -biotype 211 ND1 "Histidine (HD)" 444 -biotype 212 HD1 "Histidine (HD)" 445 -biotype 213 CD2 "Histidine (HD)" 448 -biotype 214 HD2 "Histidine (HD)" 91 -biotype 215 CE1 "Histidine (HD)" 447 -biotype 216 HE1 "Histidine (HD)" 91 -biotype 217 NE2 "Histidine (HD)" 452 -biotype 218 N "Histidine (HE)" 180 -biotype 219 CA "Histidine (HE)" 166 -biotype 220 C "Histidine (HE)" 177 -biotype 221 HN "Histidine (HE)" 183 -biotype 222 O "Histidine (HE)" 178 -biotype 223 HA "Histidine (HE)" 85 -biotype 224 CB "Histidine (HE)" 446 -biotype 225 HB "Histidine (HE)" 85 -biotype 226 CG "Histidine (HE)" 448 -biotype 227 ND1 "Histidine (HE)" 452 -biotype 228 CD2 "Histidine (HE)" 449 -biotype 229 HD2 "Histidine (HE)" 91 -biotype 230 CE1 "Histidine (HE)" 447 -biotype 231 HE1 "Histidine (HE)" 91 -biotype 232 NE2 "Histidine (HE)" 444 -biotype 233 HE2 "Histidine (HE)" 445 -biotype 234 N "Aspartic Acid" 180 -biotype 235 CA "Aspartic Acid" 166 -biotype 236 C "Aspartic Acid" 177 -biotype 237 HN "Aspartic Acid" 183 -biotype 238 O "Aspartic Acid" 178 -biotype 239 HA "Aspartic Acid" 85 -biotype 240 CB "Aspartic Acid" 216 -biotype 241 HB "Aspartic Acid" 85 -biotype 242 CG "Aspartic Acid" 213 -biotype 243 OD "Aspartic Acid" 214 -biotype 244 N "Aspartic Acid (COOH)" -1 -biotype 245 CA "Aspartic Acid (COOH)" -1 -biotype 246 C "Aspartic Acid (COOH)" -1 -biotype 247 HN "Aspartic Acid (COOH)" -1 -biotype 248 O "Aspartic Acid (COOH)" -1 -biotype 249 HA "Aspartic Acid (COOH)" -1 -biotype 250 CB "Aspartic Acid (COOH)" -1 -biotype 251 HB "Aspartic Acid (COOH)" -1 -biotype 252 CG "Aspartic Acid (COOH)" -1 -biotype 253 OD1 "Aspartic Acid (COOH)" -1 -biotype 254 OD2 "Aspartic Acid (COOH)" -1 -biotype 255 HD2 "Aspartic Acid (COOH)" -1 -biotype 256 N "Asparagine" 180 -biotype 257 CA "Asparagine" 166 -biotype 258 C "Asparagine" 177 -biotype 259 HN "Asparagine" 183 -biotype 260 O "Asparagine" 178 -biotype 261 HA "Asparagine" 85 -biotype 262 CB "Asparagine" 81 -biotype 263 HB "Asparagine" 85 -biotype 264 CG "Asparagine" 177 -biotype 265 OD1 "Asparagine" 178 -biotype 266 ND2 "Asparagine" 179 -biotype 267 HD2 "Asparagine" 182 -biotype 268 N "Glutamic Acid" 180 -biotype 269 CA "Glutamic Acid" 166 -biotype 270 C "Glutamic Acid" 177 -biotype 271 HN "Glutamic Acid" 183 -biotype 272 O "Glutamic Acid" 178 -biotype 273 HA "Glutamic Acid" 85 -biotype 274 CB "Glutamic Acid" 81 -biotype 275 HB "Glutamic Acid" 85 -biotype 276 CG "Glutamic Acid" 216 -biotype 277 HG "Glutamic Acid" 85 -biotype 278 CD "Glutamic Acid" 213 -biotype 279 OE "Glutamic Acid" 214 -biotype 280 N "Glutamic Acid (COOH)" -1 -biotype 281 CA "Glutamic Acid (COOH)" -1 -biotype 282 C "Glutamic Acid (COOH)" -1 -biotype 283 HN "Glutamic Acid (COOH)" -1 -biotype 284 O "Glutamic Acid (COOH)" -1 -biotype 285 HA "Glutamic Acid (COOH)" -1 -biotype 286 CB "Glutamic Acid (COOH)" -1 -biotype 287 HB "Glutamic Acid (COOH)" -1 -biotype 288 CG "Glutamic Acid (COOH)" -1 -biotype 289 HG "Glutamic Acid (COOH)" -1 -biotype 290 CD "Glutamic Acid (COOH)" -1 -biotype 291 OE1 "Glutamic Acid (COOH)" -1 -biotype 292 OE2 "Glutamic Acid (COOH)" -1 -biotype 293 HE2 "Glutamic Acid (COOH)" -1 -biotype 294 N "Glutamine" 180 -biotype 295 CA "Glutamine" 166 -biotype 296 C "Glutamine" 177 -biotype 297 HN "Glutamine" 183 -biotype 298 O "Glutamine" 178 -biotype 299 HA "Glutamine" 85 -biotype 300 CB "Glutamine" 81 -biotype 301 HB "Glutamine" 85 -biotype 302 CG "Glutamine" 81 -biotype 303 HG "Glutamine" 85 -biotype 304 CD "Glutamine" 177 -biotype 305 OE1 "Glutamine" 178 -biotype 306 NE2 "Glutamine" 179 -biotype 307 HE2 "Glutamine" 182 -biotype 308 N "Methionine" 180 -biotype 309 CA "Methionine" 166 -biotype 310 C "Methionine" 177 -biotype 311 HN "Methionine" 183 -biotype 312 O "Methionine" 178 -biotype 313 HA "Methionine" 85 -biotype 314 CB "Methionine" 81 -biotype 315 HB "Methionine" 85 -biotype 316 CG "Methionine" 152 -biotype 317 HG "Methionine" 85 -biotype 318 SD "Methionine" 144 -biotype 319 CE "Methionine" 151 -biotype 320 HE "Methionine" 85 -biotype 321 N "Lysine" 180 -biotype 322 CA "Lysine" 166 -biotype 323 C "Lysine" 177 -biotype 324 HN "Lysine" 183 -biotype 325 O "Lysine" 178 -biotype 326 HA "Lysine" 85 -biotype 327 CB "Lysine" 81 -biotype 328 HB "Lysine" 85 -biotype 329 CG "Lysine" 81 -biotype 330 HG "Lysine" 85 -biotype 331 CD "Lysine" 81 -biotype 332 HD "Lysine" 85 -biotype 333 CE "Lysine" 235 -biotype 334 HE "Lysine" 85 -biotype 335 NZ "Lysine" 230 -biotype 336 HZ "Lysine" 233 -biotype 337 N "Lysine (NH2)" -1 -biotype 338 CA "Lysine (NH2)" -1 -biotype 339 C "Lysine (NH2)" -1 -biotype 340 HN "Lysine (NH2)" -1 -biotype 341 O "Lysine (NH2)" -1 -biotype 342 HA "Lysine (NH2)" -1 -biotype 343 CB "Lysine (NH2)" -1 -biotype 344 HB "Lysine (NH2)" -1 -biotype 345 CG "Lysine (NH2)" -1 -biotype 346 HG "Lysine (NH2)" -1 -biotype 347 CD "Lysine (NH2)" -1 -biotype 348 HD "Lysine (NH2)" -1 -biotype 349 CE "Lysine (NH2)" -1 -biotype 350 HE "Lysine (NH2)" -1 -biotype 351 NZ "Lysine (NH2)" -1 -biotype 352 HZ "Lysine (NH2)" -1 -biotype 353 N "Arginine" 180 -biotype 354 CA "Arginine" 166 -biotype 355 C "Arginine" 177 -biotype 356 HN "Arginine" 183 -biotype 357 O "Arginine" 178 -biotype 358 HA "Arginine" 85 -biotype 359 CB "Arginine" 81 -biotype 360 HB "Arginine" 85 -biotype 361 CG "Arginine" 251 -biotype 362 HG "Arginine" 85 -biotype 363 CD "Arginine" 250 -biotype 364 HD "Arginine" 85 -biotype 365 NE "Arginine" 246 -biotype 366 HE "Arginine" 247 -biotype 367 CZ "Arginine" 245 -biotype 368 NH "Arginine" 243 -biotype 369 HH "Arginine" 244 -biotype 370 N "Ornithine" 180 -biotype 371 CA "Ornithine" 166 -biotype 372 C "Ornithine" 177 -biotype 373 HN "Ornithine" 183 -biotype 374 O "Ornithine" 178 -biotype 375 HA "Ornithine" 85 -biotype 376 CB "Ornithine" 81 -biotype 377 HB "Ornithine" 85 -biotype 378 CG "Ornithine" 81 -biotype 379 HG "Ornithine" 85 -biotype 380 CD "Ornithine" 235 -biotype 381 HD "Ornithine" 85 -biotype 382 NE "Ornithine" 230 -biotype 383 HE "Ornithine" 233 -biotype 384 N "MethylAlanine (AIB)" 180 -biotype 385 CA "MethylAlanine (AIB)" 167 -biotype 386 C "MethylAlanine (AIB)" 177 -biotype 387 HN "MethylAlanine (AIB)" 183 -biotype 388 O "MethylAlanine (AIB)" 178 -biotype 389 CB "MethylAlanine (AIB)" 80 -biotype 390 HB "MethylAlanine (AIB)" 85 -biotype 391 N "Pyroglutamic Acid" 180 -biotype 392 CA "Pyroglutamic Acid" 166 -biotype 393 C "Pyroglutamic Acid" 177 -biotype 394 HN "Pyroglutamic Acid" 183 -biotype 395 O "Pyroglutamic Acid" 178 -biotype 396 HA "Pyroglutamic Acid" 85 -biotype 397 CB "Pyroglutamic Acid" 81 -biotype 398 HB "Pyroglutamic Acid" 85 -biotype 399 CG "Pyroglutamic Acid" 216 -biotype 400 HG "Pyroglutamic Acid" 85 -biotype 401 CD "Pyroglutamic Acid" 177 -biotype 402 OE "Pyroglutamic Acid" 178 -biotype 403 N "N-Terminal GLY" 230 -biotype 404 CA "N-Terminal GLY" 235 -biotype 405 C "N-Terminal GLY" 177 -biotype 406 HN "N-Terminal GLY" 233 -biotype 407 O "N-Terminal GLY" 178 -biotype 408 HA "N-Terminal GLY" 85 -biotype 409 N "N-Terminal ALA" 230 -biotype 410 CA "N-Terminal ALA" 236 -biotype 411 C "N-Terminal ALA" 177 -biotype 412 HN "N-Terminal ALA" 233 -biotype 413 O "N-Terminal ALA" 178 -biotype 414 HA "N-Terminal ALA" 85 -biotype 415 N "N-Terminal VAL" 230 -biotype 416 CA "N-Terminal VAL" 236 -biotype 417 C "N-Terminal VAL" 177 -biotype 418 HN "N-Terminal VAL" 233 -biotype 419 O "N-Terminal VAL" 178 -biotype 420 HA "N-Terminal VAL" 85 -biotype 421 N "N-Terminal LEU" 230 -biotype 422 CA "N-Terminal LEU" 236 -biotype 423 C "N-Terminal LEU" 177 -biotype 424 HN "N-Terminal LEU" 233 -biotype 425 O "N-Terminal LEU" 178 -biotype 426 HA "N-Terminal LEU" 85 -biotype 427 N "N-Terminal ILE" 230 -biotype 428 CA "N-Terminal ILE" 236 -biotype 429 C "N-Terminal ILE" 177 -biotype 430 HN "N-Terminal ILE" 233 -biotype 431 O "N-Terminal ILE" 178 -biotype 432 HA "N-Terminal ILE" 85 -biotype 433 N "N-Terminal SER" 230 -biotype 434 CA "N-Terminal SER" 236 -biotype 435 C "N-Terminal SER" 177 -biotype 436 HN "N-Terminal SER" 233 -biotype 437 O "N-Terminal SER" 178 -biotype 438 HA "N-Terminal SER" 85 -biotype 439 N "N-Terminal THR" 230 -biotype 440 CA "N-Terminal THR" 236 -biotype 441 C "N-Terminal THR" 177 -biotype 442 HN "N-Terminal THR" 233 -biotype 443 O "N-Terminal THR" 178 -biotype 444 HA "N-Terminal THR" 85 -biotype 445 N "N-Terminal CYS (SH)" 230 -biotype 446 CA "N-Terminal CYS (SH)" 236 -biotype 447 C "N-Terminal CYS (SH)" 177 -biotype 448 HN "N-Terminal CYS (SH)" 233 -biotype 449 O "N-Terminal CYS (SH)" 178 -biotype 450 HA "N-Terminal CYS (SH)" 85 -biotype 451 N "N-Terminal CYX (SS)" 230 -biotype 452 CA "N-Terminal CYX (SS)" 236 -biotype 453 C "N-Terminal CYX (SS)" 177 -biotype 454 HN "N-Terminal CYX (SS)" 233 -biotype 455 O "N-Terminal CYX (SS)" 178 -biotype 456 HA "N-Terminal CYX (SS)" 85 -biotype 457 N "N-Terminal CYD (S-)" -1 -biotype 458 CA "N-Terminal CYD (S-)" -1 -biotype 459 C "N-Terminal CYD (S-)" -1 -biotype 460 HN "N-Terminal CYD (S-)" -1 -biotype 461 O "N-Terminal CYD (S-)" -1 -biotype 462 HA "N-Terminal CYD (S-)" -1 -biotype 463 N "N-Terminal PRO" 252 -biotype 464 CA "N-Terminal PRO" 238 -biotype 465 C "N-Terminal PRO" 177 -biotype 466 HN "N-Terminal PRO" 253 -biotype 467 O "N-Terminal PRO" 178 -biotype 468 HA "N-Terminal PRO" 85 -biotype 469 CD "N-Terminal PRO" 239 -biotype 470 HD "N-Terminal PRO" 85 -biotype 471 N "N-Terminal PHE" 230 -biotype 472 CA "N-Terminal PHE" 236 -biotype 473 C "N-Terminal PHE" 177 -biotype 474 HN "N-Terminal PHE" 233 -biotype 475 O "N-Terminal PHE" 178 -biotype 476 HA "N-Terminal PHE" 85 -biotype 477 N "N-Terminal TYR" 230 -biotype 478 CA "N-Terminal TYR" 236 -biotype 479 C "N-Terminal TYR" 177 -biotype 480 HN "N-Terminal TYR" 233 -biotype 481 O "N-Terminal TYR" 178 -biotype 482 HA "N-Terminal TYR" 85 -biotype 483 N "N-Terminal TYD (O-)" -1 -biotype 484 CA "N-Terminal TYD (O-)" -1 -biotype 485 C "N-Terminal TYD (O-)" -1 -biotype 486 HN "N-Terminal TYD (O-)" -1 -biotype 487 O "N-Terminal TYD (O-)" -1 -biotype 488 HA "N-Terminal TYD (O-)" -1 -biotype 489 N "N-Terminal TRP" 230 -biotype 490 CA "N-Terminal TRP" 236 -biotype 491 C "N-Terminal TRP" 177 -biotype 492 HN "N-Terminal TRP" 233 -biotype 493 O "N-Terminal TRP" 178 -biotype 494 HA "N-Terminal TRP" 85 -biotype 495 N "N-Terminal HIS (+)" 230 -biotype 496 CA "N-Terminal HIS (+)" 236 -biotype 497 C "N-Terminal HIS (+)" 177 -biotype 498 HN "N-Terminal HIS (+)" 233 -biotype 499 O "N-Terminal HIS (+)" 178 -biotype 500 HA "N-Terminal HIS (+)" 85 -biotype 501 N "N-Terminal HIS (HD)" 230 -biotype 502 CA "N-Terminal HIS (HD)" 236 -biotype 503 C "N-Terminal HIS (HD)" 177 -biotype 504 HN "N-Terminal HIS (HD)" 233 -biotype 505 O "N-Terminal HIS (HD)" 178 -biotype 506 HA "N-Terminal HIS (HD)" 85 -biotype 507 N "N-Terminal HIS (HE)" 230 -biotype 508 CA "N-Terminal HIS (HE)" 236 -biotype 509 C "N-Terminal HIS (HE)" 177 -biotype 510 HN "N-Terminal HIS (HE)" 233 -biotype 511 O "N-Terminal HIS (HE)" 178 -biotype 512 HA "N-Terminal HIS (HE)" 85 -biotype 513 N "N-Terminal ASP" 230 -biotype 514 CA "N-Terminal ASP" 236 -biotype 515 C "N-Terminal ASP" 177 -biotype 516 HN "N-Terminal ASP" 233 -biotype 517 O "N-Terminal ASP" 178 -biotype 518 HA "N-Terminal ASP" 85 -biotype 519 N "N-Terminal ASH (COOH)" -1 -biotype 520 CA "N-Terminal ASH (COOH)" -1 -biotype 521 C "N-Terminal ASH (COOH)" -1 -biotype 522 HN "N-Terminal ASH (COOH)" -1 -biotype 523 O "N-Terminal ASH (COOH)" -1 -biotype 524 HA "N-Terminal ASH (COOH)" -1 -biotype 525 N "N-Terminal ASN" 230 -biotype 526 CA "N-Terminal ASN" 236 -biotype 527 C "N-Terminal ASN" 177 -biotype 528 HN "N-Terminal ASN" 233 -biotype 529 O "N-Terminal ASN" 178 -biotype 530 HA "N-Terminal ASN" 85 -biotype 531 N "N-Terminal GLU" 230 -biotype 532 CA "N-Terminal GLU" 236 -biotype 533 C "N-Terminal GLU" 177 -biotype 534 HN "N-Terminal GLU" 233 -biotype 535 O "N-Terminal GLU" 178 -biotype 536 HA "N-Terminal GLU" 85 -biotype 537 N "N-Terminal GLH (COOH)" -1 -biotype 538 CA "N-Terminal GLH (COOH)" -1 -biotype 539 C "N-Terminal GLH (COOH)" -1 -biotype 540 HN "N-Terminal GLH (COOH)" -1 -biotype 541 O "N-Terminal GLH (COOH)" -1 -biotype 542 HA "N-Terminal GLH (COOH)" -1 -biotype 543 N "N-Terminal GLN" 230 -biotype 544 CA "N-Terminal GLN" 236 -biotype 545 C "N-Terminal GLN" 177 -biotype 546 HN "N-Terminal GLN" 233 -biotype 547 O "N-Terminal GLN" 178 -biotype 548 HA "N-Terminal GLN" 85 -biotype 549 N "N-Terminal MET" 230 -biotype 550 CA "N-Terminal MET" 236 -biotype 551 C "N-Terminal MET" 177 -biotype 552 HN "N-Terminal MET" 233 -biotype 553 O "N-Terminal MET" 178 -biotype 554 HA "N-Terminal MET" 85 -biotype 555 N "N-Terminal LYS" 230 -biotype 556 CA "N-Terminal LYS" 236 -biotype 557 C "N-Terminal LYS" 177 -biotype 558 HN "N-Terminal LYS" 233 -biotype 559 O "N-Terminal LYS" 178 -biotype 560 HA "N-Terminal LYS" 85 -biotype 561 N "N-Terminal LYD (NH2)" -1 -biotype 562 CA "N-Terminal LYD (NH2)" -1 -biotype 563 C "N-Terminal LYD (NH2)" -1 -biotype 564 HN "N-Terminal LYD (NH2)" -1 -biotype 565 O "N-Terminal LYD (NH2)" -1 -biotype 566 HA "N-Terminal LYD (NH2)" -1 -biotype 567 N "N-Terminal ARG" 230 -biotype 568 CA "N-Terminal ARG" 236 -biotype 569 C "N-Terminal ARG" 177 -biotype 570 HN "N-Terminal ARG" 233 -biotype 571 O "N-Terminal ARG" 178 -biotype 572 HA "N-Terminal ARG" 85 -biotype 573 N "N-Terminal ORN" 230 -biotype 574 CA "N-Terminal ORN" 236 -biotype 575 C "N-Terminal ORN" 177 -biotype 576 HN "N-Terminal ORN" 233 -biotype 577 O "N-Terminal ORN" 178 -biotype 578 HA "N-Terminal ORN" 85 -biotype 579 N "N-Terminal AIB" 230 -biotype 580 CA "N-Terminal AIB" 237 -biotype 581 C "N-Terminal AIB" 177 -biotype 582 HN "N-Terminal AIB" 233 -biotype 583 O "N-Terminal AIB" 178 -biotype 584 N "C-Terminal GLY" 180 -biotype 585 CA "C-Terminal GLY" 226 -biotype 586 C "C-Terminal GLY" 213 -biotype 587 HN "C-Terminal GLY" 183 -biotype 588 OXT "C-Terminal GLY" 214 -biotype 589 HA "C-Terminal GLY" 85 -biotype 590 N "C-Terminal ALA" 180 -biotype 591 CA "C-Terminal ALA" 225 -biotype 592 C "C-Terminal ALA" 213 -biotype 593 HN "C-Terminal ALA" 183 -biotype 594 OXT "C-Terminal ALA" 214 -biotype 595 HA "C-Terminal ALA" 85 -biotype 596 N "C-Terminal VAL" 180 -biotype 597 CA "C-Terminal VAL" 225 -biotype 598 C "C-Terminal VAL" 213 -biotype 599 HN "C-Terminal VAL" 183 -biotype 600 OXT "C-Terminal VAL" 214 -biotype 601 HA "C-Terminal VAL" 85 -biotype 602 N "C-Terminal LEU" 180 -biotype 603 CA "C-Terminal LEU" 225 -biotype 604 C "C-Terminal LEU" 213 -biotype 605 HN "C-Terminal LEU" 183 -biotype 606 OXT "C-Terminal LEU" 214 -biotype 607 HA "C-Terminal LEU" 85 -biotype 608 N "C-Terminal ILE" 180 -biotype 609 CA "C-Terminal ILE" 225 -biotype 610 C "C-Terminal ILE" 213 -biotype 611 HN "C-Terminal ILE" 183 -biotype 612 OXT "C-Terminal ILE" 214 -biotype 613 HA "C-Terminal ILE" 85 -biotype 614 N "C-Terminal SER" 180 -biotype 615 CA "C-Terminal SER" 225 -biotype 616 C "C-Terminal SER" 213 -biotype 617 HN "C-Terminal SER" 183 -biotype 618 OXT "C-Terminal SER" 214 -biotype 619 HA "C-Terminal SER" 85 -biotype 620 N "C-Terminal THR" 180 -biotype 621 CA "C-Terminal THR" 225 -biotype 622 C "C-Terminal THR" 213 -biotype 623 HN "C-Terminal THR" 183 -biotype 624 OXT "C-Terminal THR" 214 -biotype 625 HA "C-Terminal THR" 85 -biotype 626 N "C-Terminal CYS (SH)" 180 -biotype 627 CA "C-Terminal CYS (SH)" 225 -biotype 628 C "C-Terminal CYS (SH)" 213 -biotype 629 HN "C-Terminal CYS (SH)" 183 -biotype 630 OXT "C-Terminal CYS (SH)" 214 -biotype 631 HA "C-Terminal CYS (SH)" 85 -biotype 632 N "C-Terminal CYX (SS)" 180 -biotype 633 CA "C-Terminal CYX (SS)" 225 -biotype 634 C "C-Terminal CYX (SS)" 213 -biotype 635 HN "C-Terminal CYX (SS)" 183 -biotype 636 OXT "C-Terminal CYX (SS)" 214 -biotype 637 HA "C-Terminal CYX (SS)" 85 -biotype 638 N "C-Terminal CYD (S-)" -1 -biotype 639 CA "C-Terminal CYD (S-)" -1 -biotype 640 C "C-Terminal CYD (S-)" -1 -biotype 641 HN "C-Terminal CYD (S-)" -1 -biotype 642 OXT "C-Terminal CYD (S-)" -1 -biotype 643 HA "C-Terminal CYD (S-)" -1 -biotype 644 N "C-Terminal PRO" 181 -biotype 645 CA "C-Terminal PRO" 228 -biotype 646 C "C-Terminal PRO" 213 -biotype 647 OXT "C-Terminal PRO" 214 -biotype 648 HA "C-Terminal PRO" 85 -biotype 649 N "C-Terminal PHE" 180 -biotype 650 CA "C-Terminal PHE" 225 -biotype 651 C "C-Terminal PHE" 213 -biotype 652 HN "C-Terminal PHE" 183 -biotype 653 OXT "C-Terminal PHE" 214 -biotype 654 HA "C-Terminal PHE" 85 -biotype 655 N "C-Terminal TYR" 180 -biotype 656 CA "C-Terminal TYR" 225 -biotype 657 C "C-Terminal TYR" 213 -biotype 658 HN "C-Terminal TYR" 183 -biotype 659 OXT "C-Terminal TYR" 214 -biotype 660 HA "C-Terminal TYR" 85 -biotype 661 N "C-Terminal TYD (O-)" -1 -biotype 662 CA "C-Terminal TYD (O-)" -1 -biotype 663 C "C-Terminal TYD (O-)" -1 -biotype 664 HN "C-Terminal TYD (O-)" -1 -biotype 665 OXT "C-Terminal TYD (O-)" -1 -biotype 666 HA "C-Terminal TYD (O-)" -1 -biotype 667 N "C-Terminal TRP" 180 -biotype 668 CA "C-Terminal TRP" 225 -biotype 669 C "C-Terminal TRP" 213 -biotype 670 HN "C-Terminal TRP" 183 -biotype 671 OXT "C-Terminal TRP" 214 -biotype 672 HA "C-Terminal TRP" 85 -biotype 673 N "C-Terminal HIS (+)" 180 -biotype 674 CA "C-Terminal HIS (+)" 225 -biotype 675 C "C-Terminal HIS (+)" 213 -biotype 676 HN "C-Terminal HIS (+)" 183 -biotype 677 OXT "C-Terminal HIS (+)" 214 -biotype 678 HA "C-Terminal HIS (+)" 85 -biotype 679 N "C-Terminal HIS (HD)" 180 -biotype 680 CA "C-Terminal HIS (HD)" 225 -biotype 681 C 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"Potassium Ion" -1 -biotype 2005 MG "Magnesium Ion" -1 -biotype 2006 CA "Calcium Ion" -1 -biotype 2007 CL "Chloride Ion" -1 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt deleted file mode 100644 index 1a7cc09677..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +0,0 @@ -import "ethylene.lt" # <- defines the "Ethylene" molecule type. -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 80.00 xlo xhi - 0.0 80.00 ylo yhi - 0.0 80.00 zlo zhi -} - -# Create 1000 ethylenes and 500 benzenes - -ethylenes = new Ethylene[10].move(8.0, 0, 0) - [10].move(0, 8.0, 0) - [10].move(0, 0, 8.0) - -benzenes = new Benzene[10].move(8.0, 0, 0) - [10].move(0, 8.0, 0) - [5].move(0, 0, 16.0) - -# Now shift the positions of all of the benzene molecules, -# to reduce the chance that they overlap with the ethylene molecules. - -benzenes[*][*][*].move(4.0, 4.0, 4.0) - - -# Note: There is also an example which shows how to generate the coordinates -# using PACKMOL. (That allows us to omit the coordinates and .move() commands.) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.npt deleted file mode 100644 index 527599ba88..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.npt +++ /dev/null @@ -1,58 +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 the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "(This is not really necessary, but it seems to speed up equilibration.)" -print "---------------------------------------------------------------------------" - -fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K -fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 barr -run 2000 -unfix fxlan -unfix fxnph - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz -# temperature: 300 K, pressure: 50 barr -fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 100000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt deleted file mode 100644 index 2f3b81c186..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene/run.in.nvt +++ /dev/null @@ -1,51 +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 the file as a script using ./README_setup.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" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (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 5000 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 - -run 200000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT deleted file mode 100644 index 61b8e281ad..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.TXT +++ /dev/null @@ -1,24 +0,0 @@ - -This is an example of how to use the OPLSAA force-field in LAMMPS -(using moltemplate.sh and Jason Lambert's oplsaa_moltemplate.py conversion tool) - -This example also shows how to use moltemplate in combination with PACKMOL. -(PACKMOL is a useful program for generating atomic coordinates. In this example, - moltemplate.sh is only used to create the topology, force-field and charges, - and PACKMOL generates the coordinates, which moltemplate reads (in "step 1"). - Moltemplate can also be used for generating atomic coordinates, especially - for mixing many small molecules together, as we do in this example. However - I wanted to demonstrate how to combine PACKMOL with moltemplate.sh. - In some other scenarios, such as protein solvation, PACKMOL does a much - better job than moltemplate.) - -As of 2014-12-19, this code has not been tested for accuracy. -(See the WARNING.TXT file.) - -step 1) -To build the files which LAMMPS needs, follow the instructions in: -README_setup.sh - -step 2) -To run LAMMPS with these files, follow these instructions: -README_run.sh diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh deleted file mode 100755 index 0cf5ae7950..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh +++ /dev/null @@ -1,44 +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 the coordinates of the atoms using PACKMOL -cd packmol_files - - packmol < mix_ethylene+benzene.inp - mv -f system.xyz ../moltemplate_files/ - -cd .. - - - -# Create LAMMPS input files this way: -cd moltemplate_files - - # Create the "oplsaa.lt" file which moltemplate will need - - cd oplsaa_lt_generator/ - oplsaa_moltemplate.py oplsaa_subset.prm - mv -f oplsaa.lt .. - cd .. - - # run moltemplate - - moltemplate.sh -xyz system.xyz system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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/ - - # Optional: - # Delete the "oplsaa.lt" file: - rm -f oplsaa.lt - - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/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/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg deleted file mode 100644 index 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z;1#!CmG#@M#m!7!c6eTAq$>ppzY^`={(F*KoQJGJoAhay4|;G{qFO?rA0U}{)R~|) zx=*6-qTLu7ysO@Vu|yGu*aw5Y$LxMY&_xqlb6#0QOvnN;g~3&IUCX0k8n^}!(!`-= zg<`G&PZCm{-dwW4{6{@j0N1pkiKc6BFSTY$f>GB+QBY6gYB)no&-bB();T2X0Xa$% Z_8E$|x@U1kuTPi)sr*+0A7~zz{ttLQH(&q& diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt deleted file mode 100644 index f240a091fe..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt +++ /dev/null @@ -1,51 +0,0 @@ -import "oplsaa.lt" - -# The "oplsaa.lt" file contains force-field definitions and masses for the -# atoms in your system. See oplsaa_lt_generator/README.TXT for details. - -# Note: -# Atom type @atom:90 corresponds to "Aromatic C" -# Atom type @atom:91 corresponds to "Aromatic H-C" - -Benzene inherits OPLSAA { - - # We just need a list of atom types and bonds. - # - # You don't have to specify the charge in this example because we are - # using the OPLSAA force-field assigns this by atom-type. - # - # You also don't have to specify the coordinates, because - # you are using PACKMOL to generate them for you. - # Just leave these numbers as 0.00 for now.. - - write('Data Atoms') { - $atom:C1 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C" - $atom:C2 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C" - $atom:C3 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C" - $atom:C4 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C" - $atom:C5 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C" - $atom:C6 $mol @atom:90 0.00 0.00 0.00 0.00 # "Aromatic C" - $atom:H11 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C" - $atom:H21 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C" - $atom:H31 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C" - $atom:H41 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C" - $atom:H51 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C" - $atom:H61 $mol @atom:91 0.00 0.00 0.00 0.00 # "Aromatic H-C" - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C23 $atom:C2 $atom:C3 - $bond:C34 $atom:C3 $atom:C4 - $bond:C45 $atom:C4 $atom:C5 - $bond:C56 $atom:C5 $atom:C6 - $bond:C61 $atom:C6 $atom:C1 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C2H2 $atom:C2 $atom:H21 - $bond:C3H3 $atom:C3 $atom:H31 - $bond:C4H4 $atom:C4 $atom:H41 - $bond:C5H5 $atom:C5 $atom:H51 - $bond:C6H6 $atom:C6 $atom:H61 - } - -} # Benzene diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt deleted file mode 100644 index 45adb1faef..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt +++ /dev/null @@ -1,40 +0,0 @@ -import "oplsaa.lt" - -# The "oplsaa.lt" file contains force-field definitions and masses for the -# atoms in your system. See oplsaa_lt_generator/README.TXT for details. - -# Note: -# Atom type 88 corresponds to "Alkene H2-C=" -# Atom type 89 corresponds to "Alkene H-C=" - - - -Ethylene inherits OPLSAA { - - # atom-id mol-id atom-type charge X Y Z - - write('Data Atoms') { - $atom:C1 $mol @atom:88 0.000 -0.6695 0.000000 0.000000 - $atom:C2 $mol @atom:88 0.000 0.6695 0.000000 0.000000 - $atom:H11 $mol @atom:89 0.000 -1.234217 -0.854458 0.000000 - $atom:H12 $mol @atom:89 0.000 -1.234217 0.854458 0.000000 - $atom:H21 $mol @atom:89 0.000 1.234217 -0.854458 0.000000 - $atom:H22 $mol @atom:89 0.000 1.234217 0.854458 0.000000 - } - - write('Data Bond List') { - $bond:C12 $atom:C1 $atom:C2 - $bond:C1H1 $atom:C1 $atom:H11 - $bond:C1H2 $atom:C1 $atom:H12 - $bond:C2H1 $atom:C2 $atom:H21 - $bond:C2H2 $atom:C2 $atom:H22 - } - -} # Ethylene - - - -# Note: You don't need to supply the partial partial charges of the atoms. -# If you like, just fill the fourth column with zeros ("0.000"). -# Moltemplate and LAMMPS will automatically assign the charge later - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 6da3456025..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,110 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the -"ethylene+benzene" example. (However, these instructions should work -for other molecules too.) - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with ethylene and benzene you would delete every line -beginning with the word "atom", except for these four lines: - -# for ethylene: -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -# for benzene: -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "ethyelene.lt": - -import "oplsaa.lt" -Ethylene inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Jason Lambert and Andrew Jewett -April, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT deleted file mode 100644 index 2fc1ea29ea..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/README.TXT +++ /dev/null @@ -1,16 +0,0 @@ -MOST USERS SHOULD IGNORE THIS DIRECTORY. - -This directory contains versions of the oplsaa_subset.prm file -which nearly all of the OPLSAA force-field information removed. -However for the "ethylene+benzene" example, all of the essential -parameters are contained in these files. You can use oplsaa_moltemplate.py -with either of these files and the physics should be the same. - -However there is no reason to do this. -When you download the "oplsaa.prm" file from: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -(also http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm) -...just remove the lines beginning with "atom" for atoms you don't need. -You don't have to delete all the other irrelevant interactions. -(In fact, it is hard to do that without making a mistake. - I recommend that you leave the rest of the oplsaa.prm file alone.) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm deleted file mode 100644 index b4078f1214..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_minimal.prm +++ /dev/null @@ -1,37 +0,0 @@ - ############################# - ## Atom Type Definitions ## - ############################# - - -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - -vdw 88 3.5500 0.0760 -vdw 89 2.4200 0.0300 -vdw 90 3.5500 0.0700 -vdw 91 2.4200 0.0300 - -bond 46 47 340.00 1.0800 -bond 47 47 549.00 1.3400 -bond 48 48 469.00 1.4000 -bond 48 49 367.00 1.0800 - -angle 46 47 46 35.00 117.00 -angle 46 47 47 35.00 120.00 -angle 48 48 48 63.00 120.00 -angle 48 48 49 35.00 120.00 - -torsion 46 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 48 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 - -imptors 0 0 47 0 30.000 180.0 2 -imptors 0 0 48 0 5.000 180.0 2 - -charge 88 -0.2300 -charge 89 0.1150 -charge 90 -0.1150 -charge 91 0.1150 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm deleted file mode 100644 index 6dbc6861ac..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/minimal_versions/oplsaa_subset_simplified.prm +++ /dev/null @@ -1,49 +0,0 @@ - ############################# - ## Atom Type Definitions ## - ############################# - -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - -vdw 88 3.5500 0.0760 -vdw 89 2.4200 0.0300 -vdw 90 3.5500 0.0700 -vdw 91 2.4200 0.0300 - -bond 46 47 340.00 1.0800 -bond 47 47 549.00 1.3400 -bond 47 48 427.00 1.4330 -bond 48 48 469.00 1.4000 -bond 48 49 367.00 1.0800 - -angle 46 47 46 35.00 117.00 -angle 46 47 47 35.00 120.00 -angle 46 47 48 35.00 123.30 -angle 47 47 48 85.00 117.00 -angle 48 48 48 63.00 120.00 -angle 47 48 48 70.00 124.00 -angle 48 48 49 35.00 120.00 - -imptors 0 0 47 0 30.000 180.0 2 -imptors 0 0 48 0 5.000 180.0 2 - -torsion 47 46 47 46 0.000 0.0 1 -8.000 180.0 2 0.000 0.0 3 -torsion 0 47 47 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 47 47 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 47 47 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 47 48 48 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 47 48 48 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 0 48 48 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 47 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 - -charge 88 -0.2300 -charge 89 0.1150 -charge 90 -0.1150 -charge 91 0.1150 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index c802793ada..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,5129 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation -# (I also deleted some other lines from that file data to reduce the file size, -# but doing that is not necessary.) -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 88 47 CM "Alkene H2-C=" 6 12.011 3 -atom 89 46 HC "Alkene H-C=" 1 1.008 1 -atom 90 48 CA "Aromatic C" 6 12.011 3 -atom 91 49 HA "Aromatic H-C" 1 1.008 1 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 1 2.9400 0.0610 -vdw 2 3.9050 0.1180 -vdw 3 3.7500 0.1050 -vdw 4 2.9600 0.2100 -vdw 5 3.0000 0.1700 -vdw 6 3.9100 0.1600 -vdw 7 0.0000 0.0000 -vdw 8 3.7300 0.2940 -vdw 9 3.7750 0.2070 -vdw 10 3.9050 0.1750 -vdw 11 3.9100 0.1600 -vdw 12 3.9600 0.1450 -vdw 13 3.9050 0.1180 -vdw 14 3.8500 0.1400 -vdw 15 3.8500 0.0800 -vdw 16 3.8000 0.1150 -vdw 17 3.7500 0.1100 -vdw 18 3.8000 0.0500 -vdw 19 3.7500 0.1050 -vdw 20 3.0700 0.1700 -vdw 21 0.0000 0.0000 -vdw 22 3.7750 0.2070 -vdw 23 3.9050 0.1180 -vdw 24 3.7000 0.2500 -vdw 25 3.5500 0.2500 -vdw 26 3.5500 0.2500 -vdw 27 3.5500 0.2500 -vdw 28 0.0000 0.0000 -vdw 29 0.0000 0.0000 -vdw 30 3.7750 0.2070 -vdw 31 3.9050 0.1180 -vdw 32 3.8000 0.1700 -vdw 33 3.8000 0.1180 -vdw 34 3.8000 0.1700 -vdw 35 3.8000 0.1180 -vdw 36 3.2000 0.1700 -vdw 37 3.6500 0.1500 -vdw 38 3.7750 0.2070 -vdw 39 3.8500 0.0800 -vdw 40 3.8000 0.0500 -vdw 41 3.0000 0.1700 -vdw 42 3.8000 0.1700 -vdw 43 3.8000 0.1180 -vdw 44 3.8000 0.1180 -vdw 45 3.4000 0.3000 -vdw 46 3.8000 0.0800 -vdw 47 3.4700 0.3000 -vdw 48 3.8000 0.0500 -vdw 49 3.4700 0.2660 -vdw 50 3.5600 0.3950 -vdw 51 2.9300 0.2800 -vdw 52 3.8100 0.1600 -vdw 53 2.9600 0.2100 -vdw 54 3.2500 0.1700 -vdw 55 3.8000 0.1150 -vdw 56 3.8000 0.1700 -vdw 57 0.0000 0.0000 -vdw 58 2.5560 0.0200 -vdw 59 2.7800 0.0690 -vdw 60 3.4010 0.2339 -vdw 61 3.6240 0.3170 -vdw 62 3.9350 0.4330 -vdw 63 3.15061 0.1521 -vdw 64 0.0000 0.0000 -vdw 65 3.15365 0.1550 -vdw 66 0.0000 0.0000 -vdw 67 0.0000 0.0000 -vdw 68 3.1760 0.1500 -vdw 69 0.0000 0.0000 -vdw 70 3.2700 0.1000 -vdw 71 0.0000 0.0000 -vdw 72 0.0000 0.0000 -vdw 73 3.1200 0.1600 -vdw 74 0.0000 0.0000 -vdw 75 0.0000 0.0000 -vdw 76 3.16557 0.1554 -vdw 77 0.0000 0.0000 -vdw 78 3.4200 0.1700 -vdw 79 0.0000 0.0000 -vdw 80 3.5000 0.0660 -vdw 81 3.5000 0.0660 -vdw 82 3.5000 0.0660 -vdw 83 3.5000 0.0660 -vdw 84 3.5000 0.0660 -vdw 85 2.5000 0.0300 -vdw 86 3.5500 0.0760 -vdw 87 3.5500 0.0760 -vdw 88 3.5500 0.0760 -vdw 89 2.4200 0.0300 -vdw 90 3.5500 0.0700 -vdw 91 2.4200 0.0300 -vdw 92 3.5500 0.0700 -vdw 93 3.5000 0.0660 -vdw 94 3.5000 0.0660 -vdw 95 3.5500 0.0760 -vdw 96 3.1200 0.1700 -vdw 97 0.0000 0.0000 -vdw 98 2.5000 0.0300 -vdw 99 3.5000 0.0660 -vdw 100 3.5000 0.0660 -vdw 101 3.5000 0.0660 -vdw 102 3.5000 0.0660 -vdw 103 3.2500 0.0620 -vdw 104 3.0700 0.1700 -vdw 105 0.0000 0.0000 -vdw 106 2.9400 0.0610 -vdw 107 2.5000 0.0300 -vdw 108 3.5500 0.0700 -vdw 109 3.0700 0.1700 -vdw 110 0.0000 0.0000 -vdw 111 3.0700 0.1700 -vdw 112 0.0000 0.0000 -vdw 113 3.0700 0.1700 -vdw 114 0.0000 0.0000 -vdw 115 3.5000 0.0660 -vdw 116 3.5000 0.0660 -vdw 117 3.5000 0.0660 -vdw 118 2.5000 0.0300 -vdw 119 2.9000 0.1400 -vdw 120 3.5500 0.0760 -vdw 121 2.9000 0.1400 -vdw 122 2.9000 0.1400 -vdw 123 3.5000 0.0660 -vdw 124 3.5000 0.0660 -vdw 125 3.5000 0.0660 -vdw 126 3.5000 0.0660 -vdw 127 2.5000 0.0300 -vdw 128 2.9000 0.1400 -vdw 129 3.0700 0.1700 -vdw 130 0.0000 0.0000 -vdw 131 3.5000 0.0660 -vdw 132 2.5000 0.0300 -vdw 133 3.5000 0.0660 -vdw 134 2.5000 0.0300 -vdw 135 3.5000 0.0660 -vdw 136 2.5000 0.0300 -vdw 137 3.5000 0.0660 -vdw 138 2.5000 0.0300 -vdw 139 3.5000 0.0660 -vdw 140 3.5000 0.0660 -vdw 141 3.5500 0.0700 -vdw 142 3.5500 0.2500 -vdw 143 3.7000 0.2500 -vdw 144 3.5500 0.2500 -vdw 145 3.5500 0.2500 -vdw 146 0.0000 0.0000 -vdw 147 0.0000 0.0000 -vdw 148 3.5000 0.0660 -vdw 149 3.5000 0.0660 -vdw 150 3.5000 0.0660 -vdw 151 3.5000 0.0660 -vdw 152 3.5000 0.0660 -vdw 153 3.5000 0.0660 -vdw 154 3.5000 0.0660 -vdw 155 3.5000 0.0660 -vdw 156 3.5000 0.0660 -vdw 157 3.5000 0.0660 -vdw 158 3.5000 0.0660 -vdw 159 3.5000 0.0660 -vdw 160 3.5000 0.0660 -vdw 161 3.5000 0.0660 -vdw 162 3.5000 0.0660 -vdw 163 3.5500 0.0700 -vdw 164 3.5500 0.2500 -vdw 165 3.5000 0.0660 -vdw 166 3.5000 0.0660 -vdw 167 3.5000 0.0660 -vdw 168 3.4000 0.3000 -vdw 169 3.5500 0.0760 -vdw 170 3.5500 0.0700 -vdw 171 3.5000 0.0660 -vdw 172 3.5000 0.0660 -vdw 173 3.7500 0.1050 -vdw 174 3.7500 0.1050 -vdw 175 3.7500 0.1050 -vdw 176 3.7500 0.1050 -vdw 177 3.7500 0.1050 -vdw 178 2.9600 0.2100 -vdw 179 3.2500 0.1700 -vdw 180 3.2500 0.1700 -vdw 181 3.2500 0.1700 -vdw 182 0.0000 0.0000 -vdw 183 0.0000 0.0000 -vdw 184 3.5000 0.0660 -vdw 185 3.5000 0.0660 -vdw 186 3.5000 0.0660 -vdw 187 3.5000 0.0660 -vdw 188 3.5000 0.0660 -vdw 189 3.7500 0.1050 -vdw 190 2.9600 0.2100 -vdw 191 3.2500 0.1700 -vdw 192 0.0000 0.0000 -vdw 193 3.2500 0.1700 -vdw 194 3.7500 0.1050 -vdw 195 2.9600 0.2100 -vdw 196 0.0000 0.0000 -vdw 197 2.5000 0.0200 -vdw 198 3.5000 0.0660 -vdw 199 3.5000 0.0660 -vdw 200 3.5000 0.0660 -vdw 201 3.5000 0.0660 -vdw 202 3.5500 0.0700 -vdw 203 3.6500 0.1500 -vdw 204 3.2000 0.1700 -vdw 205 3.5500 0.0700 -vdw 206 3.4000 0.3000 -vdw 207 3.2500 0.1700 -vdw 208 3.5500 0.0700 -vdw 209 3.7500 0.1050 -vdw 210 2.9600 0.2100 -vdw 211 3.0000 0.1700 -vdw 212 0.0000 0.0000 -vdw 213 3.7500 0.1050 -vdw 214 2.9600 0.2100 -vdw 215 3.5000 0.0660 -vdw 216 3.5000 0.0660 -vdw 217 3.5000 0.0660 -vdw 218 3.5000 0.0660 -vdw 219 3.7500 0.1050 -vdw 220 2.9600 0.2100 -vdw 221 2.4200 0.0150 -vdw 222 3.7500 0.1050 -vdw 223 2.9600 0.2100 -vdw 224 2.4200 0.0150 -vdw 225 3.5000 0.0660 -vdw 226 3.5000 0.0660 -vdw 227 3.5000 0.0660 -vdw 228 3.5000 0.0660 -vdw 229 3.2500 0.1700 -vdw 230 3.2500 0.1700 -vdw 231 3.2500 0.1700 -vdw 232 0.0000 0.0000 -vdw 233 0.0000 0.0000 -vdw 234 3.5000 0.0660 -vdw 235 3.5000 0.0660 -vdw 236 3.5000 0.0660 -vdw 237 3.5000 0.0660 -vdw 238 3.5000 0.0660 -vdw 239 3.5000 0.0660 -vdw 240 3.5000 0.0660 -vdw 241 3.5000 0.0660 -vdw 242 3.5000 0.0660 -vdw 243 3.2500 0.1700 -vdw 244 0.0000 0.0000 -vdw 245 3.5500 0.0500 -vdw 246 3.2500 0.1700 -vdw 247 0.0000 0.0000 -vdw 248 3.5000 0.0660 -vdw 249 3.5000 0.0660 -vdw 250 3.5000 0.0660 -vdw 251 3.5000 0.0660 -vdw 252 3.2500 0.1700 -vdw 253 0.0000 0.0000 -vdw 254 3.2500 0.1700 -vdw 255 3.5000 0.0800 -vdw 256 3.2500 0.1700 -vdw 257 0.0000 0.0000 -vdw 258 3.5000 0.0800 -vdw 259 2.5000 0.0500 -vdw 260 3.5000 0.0800 -vdw 261 2.5000 0.0500 -vdw 262 3.2500 0.1700 -vdw 263 3.7500 0.1050 -vdw 264 3.2500 0.1700 -vdw 265 3.7500 0.1050 -vdw 266 3.5000 0.0800 -vdw 267 3.5000 0.0800 -vdw 268 0.0000 0.0000 -vdw 269 2.9600 0.2100 -vdw 270 0.0000 0.0000 -vdw 271 2.9600 0.2100 -vdw 272 2.5000 0.0500 -vdw 273 2.5000 0.0500 -vdw 274 3.5000 0.0800 -vdw 275 2.5000 0.0500 -vdw 276 3.2500 0.1700 -vdw 277 3.7500 0.1050 -vdw 278 3.2500 0.1700 -vdw 279 3.5000 0.0800 -vdw 280 3.5000 0.0800 -vdw 281 3.5000 0.0800 -vdw 282 0.0000 0.0000 -vdw 283 2.9600 0.2100 -vdw 284 3.2500 0.1700 -vdw 285 0.0000 0.0000 -vdw 286 0.0000 0.0000 -vdw 287 2.5000 0.0500 -vdw 288 2.5000 0.0500 -vdw 289 3.2500 0.1700 -vdw 290 3.5000 0.0800 -vdw 291 3.2500 0.1700 -vdw 292 3.5000 0.0800 -vdw 293 3.5000 0.0800 -vdw 294 3.5000 0.0800 -vdw 295 3.2500 0.1700 -vdw 296 3.5000 0.0800 -vdw 297 3.2500 0.1700 -vdw 298 2.5000 0.0500 -vdw 299 3.2500 0.1700 -vdw 300 0.0000 0.0000 -vdw 301 0.0000 0.0000 -vdw 302 2.5000 0.0500 -vdw 303 0.0000 0.0000 -vdw 304 3.2500 0.1700 -vdw 305 3.5000 0.0800 -vdw 306 3.2500 0.1700 -vdw 307 3.5000 0.0800 -vdw 308 3.5000 0.0800 -vdw 309 3.7500 0.1050 -vdw 310 0.0000 0.0000 -vdw 311 3.2500 0.1700 -vdw 312 0.0000 0.0000 -vdw 313 2.9600 0.2100 -vdw 314 3.5000 0.0800 -vdw 315 2.5000 0.0500 -vdw 316 3.5000 0.0800 -vdw 317 2.5000 0.0500 -vdw 318 3.5000 0.0800 -vdw 319 2.5000 0.0500 -vdw 320 3.2500 0.1700 -vdw 321 3.7500 0.1050 -vdw 322 3.2500 0.1700 -vdw 323 3.5000 0.0800 -vdw 324 3.5000 0.0800 -vdw 325 3.5000 0.0800 -vdw 326 0.0000 0.0000 -vdw 327 2.9600 0.2100 -vdw 328 0.0000 0.0000 -vdw 329 3.2500 0.1700 -vdw 330 0.0000 0.0000 -vdw 331 0.0000 0.0000 -vdw 332 2.5000 0.0500 -vdw 333 2.5000 0.0500 -vdw 334 3.5000 0.0800 -vdw 335 2.5000 0.0500 -vdw 336 3.7400 0.2000 -vdw 337 2.9600 0.2100 -vdw 338 3.0000 0.1700 -vdw 339 3.5500 0.0660 -vdw 340 3.5000 0.0800 -vdw 341 3.4000 0.3000 -vdw 342 3.5500 0.0760 -vdw 343 3.0500 0.7100 -vdw 344 4.0200 0.7100 -vdw 345 4.2800 0.7100 -vdw 346 4.8100 0.7100 -vdw 347 5.3400 0.0005 -vdw 348 2.8700 0.0005 -vdw 349 4.0700 0.0005 -vdw 350 5.1700 0.0005 -vdw 351 5.6000 0.0005 -vdw 352 6.2000 0.0005 -vdw 353 1.644471 0.875044 -vdw 354 2.412031 0.449657 -vdw 355 3.102688 0.118226 -vdw 356 3.816610 0.047096 -vdw 357 4.2000 0.3000 -vdw 358 2.5000 0.0500 -vdw 359 4.2500 0.5000 -vdw 360 4.2000 0.3000 -vdw 361 2.5000 0.0500 -vdw 362 3.1500 0.2500 -vdw 363 4.2000 0.3000 -vdw 364 2.5000 0.0500 -vdw 365 3.6500 0.1500 -vdw 366 3.4000 0.2500 -vdw 367 4.2000 0.3000 -vdw 368 2.5000 0.0500 -vdw 369 3.4000 0.2500 -vdw 370 2.5000 0.0500 -vdw 371 4.2000 0.3000 -vdw 372 2.5000 0.0500 -vdw 373 4.2000 0.3000 -vdw 374 2.5000 0.0500 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2.5000 0.0300 -vdw 419 3.2500 0.1700 -vdw 420 0.0000 0.0000 -vdw 421 3.2500 0.1700 -vdw 422 0.0000 0.0000 -vdw 423 3.5000 0.0660 -vdw 424 2.5000 0.0300 -vdw 425 3.5000 0.0660 -vdw 426 2.5000 0.0300 -vdw 427 3.5000 0.0660 -vdw 428 2.5000 0.0300 -vdw 429 3.5500 0.0700 -vdw 430 3.5500 0.0700 -vdw 431 3.5000 0.0660 -vdw 432 3.5000 0.0660 -vdw 433 3.5000 0.0660 -vdw 434 3.5500 0.2500 -vdw 435 2.9600 0.1700 -vdw 436 3.5600 0.3950 -vdw 437 3.5600 0.3950 -vdw 438 2.9300 0.2800 -vdw 439 3.5000 0.0660 -vdw 440 3.5000 0.0660 -vdw 441 3.5500 0.0700 -vdw 442 3.5500 0.0700 -vdw 443 3.5500 0.0700 -vdw 444 3.2500 0.1700 -vdw 445 0.0000 0.0000 -vdw 446 3.5000 0.0660 -vdw 447 3.5500 0.0700 -vdw 448 3.5500 0.0700 -vdw 449 3.5500 0.0700 -vdw 450 3.5500 0.0700 -vdw 451 3.5500 0.0700 -vdw 452 3.2500 0.1700 -vdw 453 3.2500 0.1700 -vdw 454 0.0000 0.0000 -vdw 455 3.5500 0.0700 -vdw 456 3.5000 0.0660 -vdw 457 3.5000 0.0660 -vdw 458 3.5500 0.0760 -vdw 459 3.5500 0.0760 -vdw 460 3.5500 0.0700 -vdw 461 3.2500 0.1700 -vdw 462 3.5500 0.0700 -vdw 463 3.5500 0.0700 -vdw 464 3.5500 0.0700 -vdw 465 2.4200 0.0300 -vdw 466 2.4200 0.0300 -vdw 467 2.4200 0.0300 -vdw 468 3.2500 0.1700 -vdw 469 3.5500 0.0700 -vdw 470 2.4200 0.0300 -vdw 471 3.2500 0.1700 -vdw 472 3.5500 0.0700 -vdw 473 3.5500 0.0700 -vdw 474 3.5500 0.0700 -vdw 475 2.4200 0.0300 -vdw 476 2.4200 0.0300 -vdw 477 2.4200 0.0300 -vdw 478 3.2500 0.1700 -vdw 479 3.5500 0.0700 -vdw 480 3.5500 0.0700 -vdw 481 2.4200 0.0300 -vdw 482 2.4200 0.0300 -vdw 483 3.2500 0.1700 -vdw 484 3.5500 0.0700 -vdw 485 3.5500 0.0700 -vdw 486 0.0000 0.0000 -vdw 487 2.4200 0.0300 -vdw 488 2.4200 0.0300 -vdw 489 3.2500 0.1700 -vdw 490 3.2500 0.1700 -vdw 491 3.5500 0.0700 -vdw 492 3.5500 0.0700 -vdw 493 3.5500 0.0700 -vdw 494 0.0000 0.0000 -vdw 495 2.4200 0.0300 -vdw 496 2.4200 0.0300 -vdw 497 2.4200 0.0300 -vdw 498 3.2500 0.1700 -vdw 499 3.5500 0.0700 -vdw 500 3.2500 0.1700 -vdw 501 3.5500 0.0700 -vdw 502 3.5500 0.0700 -vdw 503 0.0000 0.0000 -vdw 504 2.4200 0.0300 -vdw 505 2.4200 0.0300 -vdw 506 2.4200 0.0300 -vdw 507 2.9000 0.1400 -vdw 508 3.5500 0.0700 -vdw 509 3.5500 0.0760 -vdw 510 2.4200 0.0300 -vdw 511 2.4200 0.0300 -vdw 512 2.9000 0.1400 -vdw 513 3.5500 0.0700 -vdw 514 3.2500 0.1700 -vdw 515 3.5500 0.0700 -vdw 516 3.5500 0.0700 -vdw 517 2.4200 0.0300 -vdw 518 2.4200 0.0300 -vdw 519 2.4200 0.0300 -vdw 520 2.9000 0.1400 -vdw 521 3.2500 0.1700 -vdw 522 3.5500 0.0700 -vdw 523 3.5500 0.0700 -vdw 524 3.5500 0.0700 -vdw 525 2.4200 0.0300 -vdw 526 2.4200 0.0300 -vdw 527 2.4200 0.0300 -vdw 528 3.2500 0.1700 -vdw 529 3.5500 0.0700 -vdw 530 3.5500 0.0700 -vdw 531 3.5500 0.0700 -vdw 532 3.5500 0.0700 -vdw 533 3.5500 0.0700 -vdw 534 3.5500 0.0700 -vdw 535 3.5500 0.0700 -vdw 536 3.5500 0.0700 -vdw 537 0.0000 0.0000 -vdw 538 2.4200 0.0300 -vdw 539 2.4200 0.0300 -vdw 540 2.4200 0.0300 -vdw 541 2.4200 0.0300 -vdw 542 2.4200 0.0300 -vdw 543 2.4200 0.0300 -vdw 544 3.2500 0.1700 -vdw 545 3.5500 0.0700 -vdw 546 3.5500 0.0700 -vdw 547 3.5500 0.0700 -vdw 548 3.5500 0.0700 -vdw 549 3.5500 0.0700 -vdw 550 3.5500 0.0700 -vdw 551 3.5500 0.0700 -vdw 552 3.5500 0.0700 -vdw 553 3.5500 0.0700 -vdw 554 2.4200 0.0300 -vdw 555 2.4200 0.0300 -vdw 556 2.4200 0.0300 -vdw 557 2.4200 0.0300 -vdw 558 2.4200 0.0300 -vdw 559 2.4200 0.0300 -vdw 560 2.4200 0.0300 -vdw 561 3.2500 0.1700 -vdw 562 3.5500 0.0700 -vdw 563 3.2500 0.1700 -vdw 564 3.5500 0.0700 -vdw 565 3.5500 0.0700 -vdw 566 3.5500 0.0700 -vdw 567 3.2500 0.1700 -vdw 568 3.5500 0.0700 -vdw 569 3.2500 0.1700 -vdw 570 2.4200 0.0300 -vdw 571 2.4200 0.0300 -vdw 572 2.4200 0.0300 -vdw 573 0.0000 0.0000 -vdw 574 3.5500 0.2500 -vdw 575 3.5500 0.0700 -vdw 576 3.2500 0.1700 -vdw 577 3.5500 0.0700 -vdw 578 3.5500 0.0700 -vdw 579 2.4200 0.0300 -vdw 580 2.4200 0.0300 -vdw 581 2.4200 0.0300 -vdw 582 3.2500 0.1700 -vdw 583 3.5500 0.0700 -vdw 584 2.4200 0.0300 -vdw 585 3.5500 0.0700 -vdw 586 3.5000 0.0660 -vdw 587 3.2500 0.1700 -vdw 588 3.5500 0.0700 -vdw 589 3.5500 0.0700 -vdw 590 3.5500 0.0700 -vdw 591 3.5500 0.0700 -vdw 592 3.5500 0.0700 -vdw 593 3.5500 0.0700 -vdw 594 2.4200 0.0300 -vdw 595 2.4200 0.0300 -vdw 596 2.4200 0.0300 -vdw 597 2.4200 0.0300 -vdw 598 3.2500 0.1700 -vdw 599 3.5500 0.0700 -vdw 600 3.2500 0.1700 -vdw 601 3.5500 0.0700 -vdw 602 3.5500 0.0700 -vdw 603 3.5000 0.0660 -vdw 604 2.4200 0.0300 -vdw 605 2.4200 0.0300 -vdw 606 2.4200 0.0300 -vdw 607 2.5000 0.0300 -vdw 608 3.5000 0.0660 -vdw 609 3.5000 0.0660 -vdw 610 3.5000 0.0660 -vdw 611 3.5000 0.0660 -vdw 612 3.5000 0.0660 -vdw 613 3.5000 0.0660 -vdw 614 3.5000 0.0660 -vdw 615 3.5000 0.0660 -vdw 616 3.5000 0.0660 -vdw 617 3.5000 0.0660 -vdw 618 3.5000 0.0660 -vdw 619 3.5000 0.0660 -vdw 620 3.5000 0.0660 -vdw 621 3.5000 0.0660 -vdw 622 3.5000 0.0660 -vdw 623 3.5500 0.2500 -vdw 624 0.0000 0.0000 -vdw 625 3.5500 0.0700 -vdw 626 3.7500 0.1050 -vdw 627 3.2500 0.1700 -vdw 628 3.5000 0.0660 -vdw 629 3.5000 0.0660 -vdw 630 3.5000 0.0660 -vdw 631 3.5500 0.0700 -vdw 632 3.5500 0.0700 -vdw 633 3.5500 0.0700 -vdw 634 3.5500 0.0700 -vdw 635 3.5500 0.0700 -vdw 636 3.5500 0.0700 -vdw 637 3.5500 0.2500 -vdw 638 3.4730 0.0540 -vdw 639 3.3000 0.0500 -vdw 640 3.3000 0.0500 -vdw 641 3.5500 0.0760 -vdw 642 3.5000 0.0660 -vdw 643 2.5000 0.0300 -vdw 644 3.7500 0.0600 -vdw 645 3.4730 0.0540 -vdw 646 3.3000 0.0500 -vdw 647 3.3000 0.0500 -vdw 648 2.9500 0.0400 -vdw 649 3.5500 0.0760 -vdw 650 3.4000 0.3000 -vdw 651 2.4200 0.0300 -vdw 652 3.5000 0.0660 -vdw 653 3.5000 0.0660 -vdw 654 3.5000 0.0660 -vdw 655 3.5500 0.0700 -vdw 656 2.4200 0.0300 -vdw 657 3.5500 0.0700 -vdw 658 2.4200 0.0300 -vdw 659 3.5500 0.0700 -vdw 660 2.8500 0.0610 -vdw 661 3.5500 0.0700 -vdw 662 2.8500 0.0610 -vdw 663 3.4700 0.4700 -vdw 664 3.9050 0.1180 -vdw 665 3.5500 0.0700 -vdw 666 3.2500 0.0620 -vdw 667 2.9400 0.0610 -vdw 668 3.5500 0.0700 -vdw 669 2.8500 0.0610 -vdw 670 3.5500 0.0700 -vdw 671 3.4700 0.4700 -vdw 672 3.5500 0.0700 -vdw 673 3.7500 0.6000 -vdw 674 3.5000 0.0660 -vdw 675 3.5500 0.2500 -vdw 676 3.5500 0.0700 -vdw 677 3.5500 0.0700 -vdw 678 3.5500 0.0700 -vdw 679 3.5500 0.0700 -vdw 680 3.5500 0.0700 -vdw 681 2.4200 0.0300 -vdw 682 2.4200 0.0300 -vdw 683 3.5500 0.0500 -vdw 684 3.2500 0.1700 -vdw 685 0.0000 0.0000 -vdw 686 0.0000 0.0000 -vdw 687 2.4200 0.0300 -vdw 688 3.5000 0.0660 -vdw 689 3.5000 0.0660 -vdw 690 3.2500 0.1700 -vdw 691 3.2500 0.1700 -vdw 692 3.2500 0.1700 -vdw 693 3.5500 0.0500 -vdw 694 3.2000 0.1700 -vdw 695 3.3000 0.0660 -vdw 696 3.3000 0.0660 -vdw 697 3.3000 0.0660 -vdw 698 3.3000 0.0660 -vdw 699 3.3000 0.0660 -vdw 700 2.5000 0.0150 -vdw 701 3.2500 0.1200 -vdw 702 2.9600 0.1700 -vdw 703 3.5000 0.0660 -vdw 704 2.5000 0.0150 -vdw 705 3.5000 0.0660 -vdw 706 3.5000 0.0660 -vdw 707 3.5000 0.0660 -vdw 708 3.2500 0.1200 -vdw 709 3.5500 0.0700 -vdw 710 3.3000 0.0660 -vdw 711 3.2500 0.1700 -vdw 712 2.9600 0.2100 -vdw 713 3.7500 0.1050 -vdw 714 3.0000 0.1700 -vdw 715 3.5000 0.0660 -vdw 716 3.5000 0.0660 -vdw 717 3.5000 0.0660 -vdw 718 2.4200 0.0150 -vdw 719 2.4200 0.0150 -vdw 720 2.4200 0.0150 -vdw 721 2.9000 0.1400 -vdw 722 3.7400 0.2000 -vdw 723 3.5000 0.0660 -vdw 724 3.5000 0.0660 -vdw 725 2.5000 0.0300 -vdw 726 3.7400 0.2000 -vdw 727 3.1181 0.0610 -vdw 728 3.1500 0.1700 -vdw 729 2.8600 0.2100 -vdw 730 3.3000 0.1700 -vdw 731 3.3000 0.1700 -vdw 732 3.3000 0.1700 -vdw 733 3.5000 0.0660 -vdw 734 3.5000 0.0660 -vdw 735 3.5000 0.0660 -vdw 736 3.5000 0.0660 -vdw 737 3.5000 0.0660 -vdw 738 3.5000 0.0660 -vdw 739 0.0000 0.0000 -vdw 740 0.0000 0.0000 -vdw 741 2.5000 0.0150 -vdw 742 3.5000 0.0660 -vdw 743 3.5000 0.0660 -vdw 744 3.5000 0.0660 -vdw 745 3.5000 0.0660 -vdw 746 3.5500 0.0700 -vdw 747 3.5500 0.0700 -vdw 748 3.5500 0.0700 -vdw 749 3.5000 0.0660 -vdw 750 3.5000 0.0660 -vdw 751 3.5000 0.0660 -vdw 752 3.5000 0.0660 -vdw 753 3.5000 0.0660 -vdw 754 3.5000 0.0660 -vdw 755 3.3000 0.0860 -vdw 756 2.4200 0.0150 -vdw 757 3.3000 0.2100 -vdw 758 3.3000 0.1350 -vdw 759 3.3000 0.1000 -vdw 760 2.5000 0.0150 -vdw 761 3.5000 0.0660 -vdw 762 3.5000 0.0660 -vdw 763 3.5000 0.0660 -vdw 764 3.1200 0.1700 -vdw 765 0.0000 0.0000 -vdw 766 3.2500 0.1700 -vdw 767 3.2500 0.1700 -vdw 768 3.2500 0.1700 -vdw 769 3.3000 0.2100 -vdw 770 3.2500 0.1700 -vdw 771 0.0000 0.0000 -vdw 772 3.5000 0.0660 -vdw 773 3.5000 0.0660 -vdw 774 3.5000 0.0660 -vdw 775 3.5000 0.0660 -vdw 776 3.5500 0.0700 -vdw 777 3.5500 0.0760 -vdw 778 3.5500 0.0700 -vdw 779 3.5500 0.0700 -vdw 780 2.5000 0.0300 -vdw 781 3.5000 0.0660 -vdw 782 3.7500 0.1050 -vdw 783 3.2500 0.1700 -vdw 784 2.9600 0.2100 -vdw 785 0.0000 0.0000 -vdw 786 2.9400 0.0610 -vdw 787 3.5000 0.0660 -vdw 788 2.5000 0.0300 -vdw 789 3.5000 0.0660 -vdw 790 3.5000 0.0660 -vdw 791 3.5000 0.0660 -vdw 792 3.5000 0.0660 -vdw 793 3.5000 0.0660 -vdw 794 3.5000 0.0970 -vdw 795 2.9500 0.0530 -vdw 796 3.2500 0.0620 -vdw 797 2.5000 0.0300 -vdw 798 3.5000 0.0660 -vdw 799 3.5000 0.0660 -vdw 800 3.4000 0.3000 -vdw 801 3.5000 0.0660 -vdw 802 2.5000 0.0300 -vdw 803 3.5000 0.0660 -vdw 804 3.5000 0.0660 -vdw 805 3.4700 0.4700 -vdw 806 3.5000 0.0660 -vdw 807 2.5000 0.0300 -vdw 808 3.5000 0.0660 -vdw 809 3.5000 0.0660 -vdw 810 2.9400 0.0610 -vdw 811 3.4000 0.3000 -vdw 812 3.4700 0.4700 -vdw 813 3.5500 0.0700 -vdw 814 2.9000 0.1400 -vdw 815 3.5000 0.0660 -vdw 816 2.9000 0.0600 -vdw 817 3.2500 0.1700 -vdw 818 3.5500 0.0700 -vdw 819 3.5000 0.0660 -vdw 820 3.7500 0.1050 -vdw 821 3.7500 0.1050 -vdw 822 2.9600 0.2100 -vdw 823 3.2500 0.1700 -vdw 824 0.0000 0.0000 -vdw 825 3.1200 0.1700 -vdw 826 0.0000 0.0000 -vdw 827 3.5000 0.0660 -vdw 828 3.5000 0.0660 -vdw 829 3.5500 0.0700 -vdw 830 3.5500 0.0700 -vdw 831 3.5500 0.0700 -vdw 832 3.5500 0.0700 -vdw 833 3.5500 0.0700 -vdw 834 1.9600 0.0125 -vdw 835 3.5000 0.0660 -vdw 836 3.5000 0.0660 -vdw 837 3.5000 0.0660 -vdw 838 3.7500 0.6000 -vdw 839 2.5000 0.0300 -vdw 840 3.2500 0.1700 -vdw 841 3.5500 0.0700 -vdw 842 3.5500 0.0700 -vdw 843 3.2500 0.1700 -vdw 844 3.5500 0.0700 -vdw 845 3.7500 0.1050 -vdw 846 2.9600 0.2100 -vdw 847 3.2500 0.1700 -vdw 848 3.5000 0.0660 -vdw 849 3.5000 0.0660 -vdw 850 3.5000 0.0660 -vdw 851 3.5000 0.0660 -vdw 852 2.4200 0.0150 -vdw 853 3.7500 0.1050 -vdw 854 2.9600 0.2100 -vdw 855 2.4200 0.0150 -vdw 856 3.5000 0.0660 -vdw 857 3.5000 0.0660 -vdw 858 3.5000 0.0660 -vdw 859 3.5000 0.0660 -vdw 860 3.5000 0.0660 -vdw 861 3.5000 0.0660 -vdw 862 3.5000 0.0660 -vdw 863 3.5000 0.0660 -vdw 864 3.5000 0.0660 -vdw 865 3.5000 0.0660 -vdw 866 4.0000 0.1000 -vdw 867 4.0000 0.1000 -vdw 868 4.0000 0.1000 -vdw 869 4.0000 0.1000 -vdw 870 2.5000 0.0300 -vdw 871 3.5000 0.0660 -vdw 872 3.5000 0.0660 -vdw 873 3.5000 0.0660 -vdw 874 3.5000 0.0660 -vdw 875 3.0800 0.7200 -vdw 876 4.1800 0.11779 -vdw 877 4.5100 0.0900 -vdw 878 5.1500 0.0700 -vdw 879 2.7000 0.018279 -vdw 880 3.3500 0.002772 -vdw 881 4.0600 0.000328 -vdw 882 4.3200 0.000171 -vdw 883 4.8200 0.000081 -vdw 884 2.9100 0.875044 -vdw 885 3.4700 0.449657 -vdw 886 3.8200 0.118226 -vdw 887 4.1800 0.047096 -vdw 888 3.5000 0.0660 -vdw 889 3.5000 0.0660 -vdw 890 3.5000 0.0660 -vdw 891 3.5000 0.0660 -vdw 892 2.5000 0.0300 -vdw 893 3.2500 0.1700 -vdw 894 3.5500 0.0700 -vdw 895 3.2500 0.1700 -vdw 896 3.5500 0.0700 -vdw 897 3.5500 0.0760 -vdw 898 3.5500 0.0760 -vdw 899 2.4200 0.0300 -vdw 900 3.3000 0.0860 -vdw 901 3.3000 0.0860 -vdw 902 3.3000 0.0860 -vdw 903 3.3000 0.0860 -vdw 904 3.3000 0.0860 -vdw 905 2.9600 0.2100 -vdw 906 3.5000 0.0660 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 1 2 367.00 1.3800 -bond 1 3 420.00 1.3570 -bond 1 13 367.00 1.3600 -bond 1 19 450.00 1.2790 -bond 1 25 300.00 0.3000 -bond 1 47 420.00 1.3400 -bond 1 48 420.00 1.3540 -bond 1 82 420.00 1.3540 -bond 1 83 420.00 1.3540 -bond 1 84 420.00 1.3540 -bond 1 87 420.00 1.3540 -bond 1 88 420.00 1.3540 -bond 1 108 461.00 1.5700 -bond 2 2 260.00 1.5260 -bond 2 3 317.00 1.5220 -bond 2 5 386.00 1.4250 -bond 2 6 260.00 1.5260 -bond 2 10 260.00 1.5260 -bond 2 11 317.00 1.5000 -bond 2 12 317.00 1.5100 -bond 2 13 260.00 1.5260 -bond 2 14 317.00 1.5000 -bond 2 15 222.00 1.8100 -bond 2 16 222.00 1.8100 -bond 2 20 320.00 1.4250 -bond 2 24 337.00 1.4490 -bond 2 44 382.00 1.4480 -bond 2 48 317.00 1.5100 -bond 2 51 260.00 1.5260 -bond 2 53 367.00 1.4710 -bond 2 55 337.00 1.4630 -bond 2 80 317.00 1.4950 -bond 3 3 350.00 1.5100 -bond 3 4 570.00 1.2290 -bond 3 5 450.00 1.3640 -bond 3 6 317.00 1.5220 -bond 3 10 317.00 1.5220 -bond 3 12 469.00 1.4000 -bond 3 13 317.00 1.5220 -bond 3 19 400.00 1.4440 -bond 3 20 214.00 1.3270 -bond 3 21 300.00 1.7900 -bond 3 24 490.00 1.3350 -bond 3 44 317.00 1.5220 -bond 3 46 340.00 1.0900 -bond 3 47 410.00 1.4440 -bond 3 48 400.00 1.4900 -bond 3 50 385.00 1.4600 -bond 3 52 656.00 1.2500 -bond 3 56 457.00 1.3580 -bond 3 57 418.00 1.3880 -bond 3 60 447.00 1.4190 -bond 3 65 300.00 1.9800 -bond 3 84 400.00 1.4900 -bond 3 86 385.00 1.4600 -bond 3 105 424.00 1.3830 -bond 3 107 490.00 1.3350 -bond 4 25 553.00 0.3000 -bond 4 64 525.00 1.4800 -bond 4 89 570.00 1.2290 -bond 4 110 700.00 1.1710 -bond 5 6 386.00 1.4250 -bond 5 7 553.00 0.9450 -bond 5 10 386.00 1.4250 -bond 5 13 320.00 1.4100 -bond 5 20 250.00 1.4700 -bond 5 24 400.00 1.3800 -bond 5 25 340.00 0.3000 -bond 5 44 320.00 1.4500 -bond 5 47 450.00 1.3700 -bond 5 48 450.00 1.3640 -bond 5 51 320.00 1.3800 -bond 5 64 230.00 1.6100 -bond 5 79 450.00 1.6700 -bond 5 106 94.00 1.8000 -bond 5 108 374.00 1.6400 -bond 6 6 260.00 1.5260 -bond 6 10 260.00 1.5260 -bond 6 11 317.00 1.5000 -bond 6 13 260.00 1.5260 -bond 6 14 317.00 1.5000 -bond 6 15 222.00 1.8100 -bond 6 16 222.00 1.8100 -bond 6 20 320.00 1.4250 -bond 6 24 337.00 1.4490 -bond 6 44 382.00 1.4480 -bond 6 47 317.00 1.5100 -bond 6 51 260.00 1.5260 -bond 6 53 367.00 1.4710 -bond 6 55 337.00 1.4630 -bond 6 79 222.00 1.8100 -bond 6 105 337.00 1.4750 -bond 7 20 553.00 0.9450 -bond 7 25 340.00 0.1000 -bond 9 9 530.00 1.3400 -bond 9 11 530.00 1.3400 -bond 9 14 530.00 1.3400 -bond 10 10 260.00 1.5260 -bond 10 11 317.00 1.5000 -bond 10 14 317.00 1.5000 -bond 10 20 320.00 1.4250 -bond 10 24 337.00 1.4490 -bond 10 44 382.00 1.4480 -bond 10 105 337.00 1.4750 -bond 11 11 530.00 1.3400 -bond 11 13 317.00 1.5000 -bond 11 14 530.00 1.3400 -bond 11 79 222.00 1.7600 -bond 12 12 469.00 1.4000 -bond 12 48 469.00 1.4000 -bond 12 60 469.00 1.4000 -bond 12 81 469.00 1.4000 -bond 13 13 268.00 1.5290 -bond 13 14 317.00 1.5000 -bond 13 15 222.00 1.8100 -bond 13 16 222.00 1.8100 -bond 13 18 390.00 1.4300 -bond 13 19 390.00 1.4700 -bond 13 20 320.00 1.4100 -bond 13 21 245.00 1.7810 -bond 13 22 340.00 1.7900 -bond 13 24 337.00 1.4490 -bond 13 25 340.00 0.3000 -bond 13 44 382.00 1.4480 -bond 13 46 340.00 1.0900 -bond 13 47 317.00 1.5100 -bond 13 48 317.00 1.5100 -bond 13 50 317.00 1.5100 -bond 13 51 268.00 1.5290 -bond 13 53 367.00 1.4710 -bond 13 55 337.00 1.4630 -bond 13 56 337.00 1.4490 -bond 13 57 337.00 1.4750 -bond 13 60 317.00 1.5100 -bond 13 64 212.00 1.8430 -bond 13 65 245.00 1.9450 -bond 13 66 200.00 2.1900 -bond 13 79 340.00 1.7700 -bond 13 80 317.00 1.4950 -bond 13 83 317.00 1.5040 -bond 13 84 317.00 1.5040 -bond 13 85 317.00 1.5040 -bond 13 87 317.00 1.4950 -bond 13 90 337.00 1.4490 -bond 13 91 280.00 1.5100 -bond 13 95 532.80 1.4600 -bond 13 101 382.00 1.4480 -bond 13 102 375.00 1.4900 -bond 13 104 212.00 1.8200 -bond 13 105 337.00 1.4750 -bond 13 107 337.00 1.4490 -bond 13 108 187.00 1.8600 -bond 13 109 317.00 1.5100 -bond 14 14 530.00 1.3400 -bond 15 17 274.00 1.3360 -bond 15 48 250.00 1.7400 -bond 16 16 166.00 2.0380 -bond 16 19 300.00 1.6850 -bond 16 24 250.00 1.7300 -bond 16 25 340.00 0.5000 -bond 16 47 250.00 1.7600 -bond 16 48 250.00 1.7600 -bond 16 61 250.00 1.7300 -bond 16 82 250.00 1.7600 -bond 16 84 250.00 1.7400 -bond 16 91 222.00 1.8100 -bond 16 108 144.00 2.1500 -bond 17 25 340.00 0.1000 -bond 18 18 550.00 1.1200 -bond 18 19 650.00 1.1570 -bond 18 48 400.00 1.4100 -bond 18 56 550.00 1.2400 -bond 19 19 1150.00 1.2100 -bond 19 21 330.00 1.6370 -bond 19 46 420.00 1.0800 -bond 19 47 400.00 1.4260 -bond 19 48 400.00 1.4510 -bond 19 50 400.00 1.4260 -bond 19 65 330.00 1.7840 -bond 19 88 400.00 1.4510 -bond 19 91 400.00 1.4510 -bond 20 20 250.00 1.4700 -bond 20 21 200.00 1.6900 -bond 20 24 320.00 1.4500 -bond 20 25 340.00 0.3000 -bond 20 44 320.00 1.4500 -bond 20 47 450.00 1.3700 -bond 20 48 450.00 1.3640 -bond 20 51 320.00 1.3800 -bond 20 60 340.00 1.3600 -bond 20 61 462.00 1.3990 -bond 20 64 230.00 1.6100 -bond 20 82 462.00 1.3570 -bond 20 84 340.00 1.3600 -bond 20 108 374.00 1.6400 -bond 21 25 300.00 0.3000 -bond 21 47 300.00 1.7250 -bond 21 48 300.00 1.7250 -bond 21 82 300.00 1.7250 -bond 21 83 300.00 1.7250 -bond 21 84 300.00 1.7250 -bond 21 87 300.00 1.7250 -bond 21 88 300.00 1.7250 -bond 21 108 223.00 2.0200 -bond 22 23 700.00 1.5300 -bond 22 25 340.00 0.5000 -bond 23 25 340.00 0.3000 -bond 23 79 700.00 1.4400 -bond 24 25 367.00 0.3000 -bond 24 45 434.00 1.0100 -bond 24 48 427.00 1.3810 -bond 24 59 427.00 1.3810 -bond 24 79 434.00 1.6700 -bond 24 84 427.00 1.3810 -bond 24 88 427.00 1.3810 -bond 24 91 337.00 1.4490 -bond 24 103 500.00 1.2700 -bond 24 106 40.00 2.0500 -bond 25 25 340.00 0.3000 -bond 25 44 340.00 0.3000 -bond 25 45 340.00 0.1000 -bond 25 46 340.00 0.3000 -bond 25 47 340.00 0.3000 -bond 25 48 367.00 0.3000 -bond 25 49 340.00 0.3000 -bond 25 53 340.00 0.3000 -bond 25 56 367.00 0.3000 -bond 25 61 367.00 0.3000 -bond 25 65 300.00 0.3000 -bond 25 103 340.00 0.1000 -bond 31 32 600.00 0.9572 -bond 31 33 900.00 0.1500 -bond 31 106 40.00 2.0500 -bond 34 35 529.60 0.9572 -bond 36 37 600.00 0.9572 -bond 36 38 900.00 0.1750 -bond 39 40 600.00 0.9572 -bond 39 41 900.00 0.7000 -bond 42 43 600.00 1.0000 -bond 44 44 350.00 1.4450 -bond 44 45 434.00 1.0100 -bond 44 48 481.00 1.3400 -bond 44 79 340.00 1.7700 -bond 44 91 382.00 1.4480 -bond 44 108 266.00 1.7400 -bond 45 53 434.00 1.0100 -bond 45 55 434.00 1.0100 -bond 45 56 434.00 1.0100 -bond 45 57 434.00 1.0100 -bond 45 101 434.00 1.0100 -bond 45 105 434.00 1.0100 -bond 45 108 166.00 1.4800 -bond 46 47 340.00 1.0800 -bond 46 50 340.00 1.0800 -bond 46 51 340.00 1.0900 -bond 46 80 340.00 1.0800 -bond 46 91 340.00 1.0880 -bond 46 95 532.80 1.0840 -bond 46 108 166.00 1.4800 -bond 46 109 340.00 1.0800 -bond 47 47 549.00 1.3400 -bond 47 48 427.00 1.4330 -bond 47 50 549.00 1.3400 -bond 47 57 448.00 1.3650 -bond 47 58 367.00 1.0800 -bond 47 65 300.00 1.9000 -bond 47 66 250.00 2.0800 -bond 47 86 385.00 1.4600 -bond 47 91 317.00 1.5100 -bond 47 105 448.00 1.3650 -bond 47 110 700.00 1.3050 -bond 48 48 469.00 1.4000 -bond 48 49 367.00 1.0800 -bond 48 50 427.00 1.4330 -bond 48 53 400.00 1.4500 -bond 48 55 481.00 1.3400 -bond 48 56 483.00 1.3390 -bond 48 57 427.00 1.3810 -bond 48 60 469.00 1.4040 -bond 48 61 414.00 1.3910 -bond 48 64 220.00 1.7800 -bond 48 65 300.00 1.8700 -bond 48 66 250.00 2.0800 -bond 48 79 340.00 1.7700 -bond 48 81 469.00 1.4000 -bond 48 84 546.00 1.3670 -bond 48 86 469.00 1.4000 -bond 48 88 469.00 1.4210 -bond 48 91 317.00 1.4900 -bond 48 101 382.00 1.3850 -bond 48 102 400.00 1.4600 -bond 48 109 427.00 1.4330 -bond 49 59 367.00 1.0800 -bond 49 62 340.00 1.0800 -bond 49 82 367.00 1.0800 -bond 49 83 367.00 1.0800 -bond 49 84 367.00 1.0800 -bond 49 85 367.00 1.0800 -bond 49 87 367.00 1.0800 -bond 49 88 367.00 1.0800 -bond 50 50 385.00 1.4600 -bond 50 56 457.00 1.2900 -bond 50 84 549.00 1.3650 -bond 50 109 385.00 1.4600 -bond 51 105 337.00 1.4750 -bond 52 64 525.00 1.4800 -bond 53 54 434.00 1.0100 -bond 54 55 434.00 1.0100 -bond 55 59 481.00 1.3400 -bond 55 82 481.00 1.3400 -bond 56 56 500.00 1.3200 -bond 56 59 502.00 1.3240 -bond 56 60 461.00 1.3540 -bond 56 82 461.00 1.3540 -bond 56 86 483.00 1.3390 -bond 56 103 550.00 1.2100 -bond 56 109 457.00 1.2900 -bond 57 60 436.00 1.3740 -bond 57 61 400.00 1.3490 -bond 57 62 440.00 1.3710 -bond 57 81 428.00 1.3800 -bond 57 82 477.00 1.3430 -bond 57 84 427.00 1.3810 -bond 57 85 427.00 1.3810 -bond 57 86 385.00 1.4400 -bond 58 83 367.00 1.0800 -bond 58 84 367.00 1.0800 -bond 59 63 367.00 1.0800 -bond 60 60 520.00 1.3700 -bond 60 61 414.00 1.3910 -bond 60 80 388.00 1.4590 -bond 60 81 447.00 1.4190 -bond 60 87 469.00 1.4240 -bond 60 105 436.00 1.3740 -bond 61 61 400.00 1.2800 -bond 61 62 529.00 1.3040 -bond 61 82 488.00 1.3350 -bond 61 83 410.00 1.3940 -bond 61 84 410.00 1.3940 -bond 61 88 410.00 1.3200 -bond 62 63 367.00 1.0800 -bond 62 105 440.00 1.3710 -bond 63 82 367.00 1.0800 -bond 64 108 108.00 2.2500 -bond 65 82 300.00 1.8700 -bond 65 83 300.00 1.8700 -bond 65 84 300.00 1.8700 -bond 65 87 300.00 1.8700 -bond 65 88 300.00 1.8700 -bond 65 108 151.00 2.1900 -bond 66 82 250.00 2.0800 -bond 66 83 250.00 2.0800 -bond 66 84 250.00 2.0800 -bond 66 87 250.00 2.0800 -bond 66 88 250.00 2.0800 -bond 66 108 108.00 2.4400 -bond 77 78 500.00 1.8000 -bond 80 84 546.00 1.3520 -bond 82 86 385.00 1.4600 -bond 82 87 520.00 1.3700 -bond 83 84 520.00 1.3700 -bond 83 86 385.00 1.4600 -bond 84 84 512.00 1.3750 -bond 84 86 385.00 1.4600 -bond 84 87 546.00 1.3670 -bond 84 88 520.00 1.3700 -bond 85 85 520.00 1.3700 -bond 86 86 385.00 1.4600 -bond 86 87 385.00 1.4600 -bond 86 88 385.00 1.4600 -bond 87 87 469.00 1.4240 -bond 87 88 469.00 1.4240 -bond 89 90 490.00 1.3350 -bond 89 91 317.00 1.5220 -bond 90 91 337.00 1.4490 -bond 91 91 260.00 1.5200 -bond 102 103 550.00 1.2250 -bond 108 108 94.00 2.3200 -bond 109 109 549.00 1.3450 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 25 1 25 33.00 109.47 -angle 1 2 2 50.00 109.50 -angle 2 2 2 63.00 112.40 -angle 2 2 3 63.00 112.40 -angle 2 2 5 80.00 109.50 -angle 2 2 6 63.00 112.40 -angle 6 2 6 63.00 112.40 -angle 5 2 6 80.00 109.50 -angle 2 2 10 63.00 112.40 -angle 3 2 10 63.00 112.40 -angle 6 2 10 63.00 112.40 -angle 10 2 10 63.00 112.40 -angle 5 2 10 80.00 109.50 -angle 10 2 12 63.00 114.00 -angle 6 2 13 63.00 112.40 -angle 10 2 15 50.00 108.60 -angle 2 2 16 50.00 114.70 -angle 10 2 16 50.00 114.70 -angle 2 2 20 80.00 109.50 -angle 6 2 20 80.00 109.50 -angle 10 2 20 80.00 109.50 -angle 3 2 24 80.00 110.30 -angle 2 2 24 80.00 111.20 -angle 2 2 44 56.20 109.47 -angle 6 2 44 56.20 109.47 -angle 10 2 44 56.20 109.47 -angle 13 2 44 56.20 109.47 -angle 3 2 44 80.00 111.20 -angle 2 2 48 63.00 112.40 -angle 10 2 48 63.00 114.00 -angle 2 2 51 63.00 112.40 -angle 6 2 51 63.00 112.40 -angle 2 2 53 80.00 111.20 -angle 2 2 55 80.00 111.20 -angle 10 2 80 63.00 115.60 -angle 2 3 4 80.00 120.40 -angle 1 3 4 80.00 121.00 -angle 3 3 4 80.00 121.40 -angle 4 3 4 80.00 126.00 -angle 4 3 5 80.00 121.00 -angle 4 3 6 80.00 120.40 -angle 5 3 10 70.00 115.00 -angle 4 3 10 80.00 120.40 -angle 5 3 12 70.00 120.00 -angle 12 3 12 85.00 120.00 -angle 5 3 13 70.00 108.00 -angle 13 3 13 70.00 116.00 -angle 1 3 13 80.00 111.00 -angle 3 3 13 80.00 117.20 -angle 4 3 13 80.00 120.40 -angle 10 3 20 81.00 111.40 -angle 13 3 20 81.00 111.40 -angle 4 3 20 83.00 123.40 -angle 13 3 21 75.00 109.00 -angle 4 3 21 75.00 119.00 -angle 24 3 24 70.00 114.20 -angle 2 3 24 70.00 116.60 -angle 3 3 24 70.00 116.60 -angle 6 3 24 70.00 116.60 -angle 10 3 24 70.00 116.60 -angle 13 3 24 70.00 116.60 -angle 4 3 24 80.00 122.90 -angle 20 3 24 81.00 111.40 -angle 13 3 44 70.00 116.00 -angle 4 3 44 80.00 120.40 -angle 13 3 46 35.00 115.00 -angle 46 3 46 35.00 115.00 -angle 4 3 46 35.00 123.00 -angle 24 3 46 40.00 114.00 -angle 5 3 46 40.00 115.00 -angle 20 3 46 40.00 115.00 -angle 24 3 47 70.00 115.50 -angle 4 3 47 80.00 125.30 -angle 46 3 48 35.00 115.00 -angle 24 3 48 70.00 115.50 -angle 13 3 48 70.00 116.00 -angle 5 3 48 70.00 120.00 -angle 4 3 48 80.00 120.40 -angle 20 3 48 81.00 111.40 -angle 48 3 48 85.00 120.00 -angle 13 3 50 70.00 116.00 -angle 46 3 50 80.00 116.00 -angle 4 3 50 80.00 124.00 -angle 10 3 52 65.00 117.00 -angle 2 3 52 70.00 117.00 -angle 6 3 52 70.00 117.00 -angle 13 3 52 70.00 117.00 -angle 48 3 52 70.00 117.00 -angle 4 3 52 80.00 126.00 -angle 52 3 52 80.00 126.00 -angle 46 3 56 35.00 116.00 -angle 46 3 56 35.00 122.00 -angle 4 3 56 80.00 122.50 -angle 47 3 57 70.00 114.10 -angle 56 3 57 70.00 118.60 -angle 57 3 57 70.00 118.60 -angle 4 3 57 80.00 120.60 -angle 24 3 60 70.00 111.30 -angle 57 3 60 70.00 111.30 -angle 4 3 60 80.00 128.80 -angle 13 3 65 75.00 109.00 -angle 4 3 65 75.00 119.00 -angle 44 3 84 70.00 116.00 -angle 4 3 84 80.00 120.40 -angle 4 3 87 80.00 128.20 -angle 57 3 105 70.00 115.40 -angle 56 3 105 70.00 118.60 -angle 4 3 105 80.00 120.90 -angle 13 3 107 70.00 116.60 -angle 4 3 107 80.00 122.90 -angle 25 4 25 10.00 117.00 -angle 3 4 25 35.00 113.00 -angle 3 5 7 35.00 113.00 -angle 2 5 7 55.00 108.50 -angle 6 5 7 55.00 108.50 -angle 7 5 10 55.00 108.50 -angle 7 5 13 55.00 108.50 -angle 7 5 24 49.00 105.40 -angle 25 5 25 5.00 109.47 -angle 7 5 25 10.00 109.47 -angle 13 5 25 10.00 109.47 -angle 7 5 47 35.00 109.00 -angle 25 5 48 10.00 109.47 -angle 7 5 48 35.00 113.00 -angle 7 5 51 55.00 108.50 -angle 7 5 64 55.00 108.50 -angle 13 5 64 100.00 120.50 -angle 7 5 79 74.00 110.00 -angle 7 5 106 100.00 126.00 -angle 5 7 25 10.00 109.47 -angle 25 7 25 33.00 109.47 -angle 2 10 2 63.00 112.40 -angle 2 10 3 63.00 111.10 -angle 2 10 5 80.00 109.50 -angle 3 10 6 63.00 111.10 -angle 6 10 6 63.00 111.50 -angle 2 10 6 63.00 112.40 -angle 5 10 6 80.00 109.50 -angle 3 10 10 63.00 111.10 -angle 2 10 10 63.00 111.50 -angle 6 10 10 63.00 111.50 -angle 10 10 10 63.00 111.50 -angle 5 10 10 80.00 109.50 -angle 2 10 20 80.00 109.50 -angle 6 10 20 80.00 109.50 -angle 10 10 20 80.00 109.50 -angle 3 10 24 63.00 110.10 -angle 6 10 24 80.00 109.50 -angle 2 10 24 80.00 109.70 -angle 10 10 24 80.00 109.70 -angle 2 10 44 56.20 109.47 -angle 6 10 44 56.20 109.47 -angle 10 10 44 56.20 109.47 -angle 13 10 44 56.20 109.47 -angle 3 10 44 80.00 109.70 -angle 2 10 48 63.00 112.40 -angle 20 10 48 80.00 109.50 -angle 2 10 105 80.00 109.50 -angle 10 10 105 80.00 109.50 -angle 20 10 105 80.00 109.50 -angle 2 11 2 70.00 124.00 -angle 2 11 6 70.00 124.00 -angle 6 11 6 70.00 124.00 -angle 2 11 9 70.00 118.00 -angle 6 11 9 70.00 118.00 -angle 9 11 10 70.00 118.00 -angle 2 11 10 70.00 124.00 -angle 6 11 10 70.00 124.00 -angle 10 11 10 70.00 124.00 -angle 2 11 11 70.00 118.00 -angle 6 11 11 70.00 118.00 -angle 9 11 11 70.00 118.00 -angle 10 11 11 70.00 118.00 -angle 11 11 11 70.00 118.00 -angle 9 11 13 70.00 118.00 -angle 11 11 13 70.00 118.00 -angle 2 11 13 70.00 124.00 -angle 6 11 13 70.00 124.00 -angle 10 11 13 70.00 124.00 -angle 13 11 13 70.00 124.00 -angle 9 11 14 70.00 118.00 -angle 11 11 14 70.00 118.00 -angle 9 11 79 70.00 118.00 -angle 2 12 12 70.00 120.00 -angle 3 12 12 85.00 120.00 -angle 12 12 12 85.00 120.00 -angle 12 12 48 85.00 120.00 -angle 12 12 60 85.00 120.00 -angle 12 12 81 85.00 120.00 -angle 1 13 1 77.00 109.10 -angle 2 13 2 40.00 109.50 -angle 1 13 3 50.00 109.50 -angle 2 13 3 63.00 111.10 -angle 3 13 3 63.00 111.10 -angle 2 13 6 40.00 109.50 -angle 6 13 6 40.00 109.50 -angle 3 13 6 63.00 109.50 -angle 1 13 13 50.00 109.50 -angle 5 13 13 50.00 109.50 -angle 13 13 13 58.35 112.70 -angle 3 13 13 63.00 111.10 -angle 13 13 15 50.00 108.60 -angle 13 13 16 50.00 114.70 -angle 13 13 19 58.35 112.70 -angle 3 13 20 50.00 109.50 -angle 13 13 20 50.00 109.50 -angle 3 13 21 69.00 109.80 -angle 13 13 21 69.00 109.80 -angle 21 13 21 78.00 111.70 -angle 13 13 22 50.00 108.60 -angle 20 13 24 50.00 109.50 -angle 3 13 24 63.00 110.10 -angle 2 13 24 80.00 109.70 -angle 13 13 24 80.00 109.70 -angle 16 13 44 50.00 114.70 -angle 2 13 44 56.20 109.47 -angle 6 13 44 56.20 109.47 -angle 10 13 44 56.20 109.47 -angle 13 13 44 56.20 109.47 -angle 3 13 44 80.00 111.20 -angle 46 13 46 33.00 107.80 -angle 18 13 46 35.00 108.50 -angle 19 13 46 35.00 108.50 -angle 2 13 46 35.00 109.50 -angle 3 13 46 35.00 109.50 -angle 5 13 46 35.00 109.50 -angle 15 13 46 35.00 109.50 -angle 16 13 46 35.00 109.50 -angle 20 13 46 35.00 109.50 -angle 22 13 46 35.00 109.50 -angle 24 13 46 35.00 109.50 -angle 44 13 46 35.00 109.50 -angle 13 13 46 37.50 110.70 -angle 1 13 46 40.00 107.00 -angle 21 13 46 51.00 107.60 -angle 46 13 47 35.00 109.50 -angle 1 13 47 50.00 109.50 -angle 13 13 47 63.00 111.10 -angle 47 13 47 63.00 112.40 -angle 46 13 48 35.00 109.50 -angle 47 13 48 40.00 109.50 -angle 48 13 48 40.00 109.50 -angle 1 13 48 50.00 109.50 -angle 5 13 48 50.00 109.50 -angle 20 13 48 50.00 109.50 -angle 16 13 48 50.00 114.70 -angle 3 13 48 63.00 112.00 -angle 2 13 48 63.00 114.00 -angle 13 13 48 63.00 114.00 -angle 44 13 48 80.00 111.20 -angle 46 13 50 35.00 109.50 -angle 46 13 51 37.50 110.70 -angle 5 13 51 50.00 109.50 -angle 13 13 51 58.35 112.70 -angle 46 13 53 35.00 109.50 -angle 3 13 53 80.00 111.20 -angle 13 13 53 80.00 111.20 -angle 46 13 55 35.00 109.50 -angle 13 13 55 80.00 111.20 -angle 46 13 56 35.00 109.50 -angle 3 13 56 63.00 110.10 -angle 13 13 56 65.00 109.00 -angle 46 13 57 35.00 109.50 -angle 48 13 57 80.00 111.20 -angle 46 13 60 35.00 109.50 -angle 13 13 60 63.00 114.00 -angle 46 13 64 41.00 109.50 -angle 13 13 64 43.00 109.50 -angle 48 13 64 43.00 109.50 -angle 46 13 65 51.00 107.60 -angle 3 13 65 69.00 109.80 -angle 13 13 65 69.00 110.00 -angle 48 13 65 69.00 110.00 -angle 65 13 65 78.00 111.70 -angle 46 13 66 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20 60.00 100.00 -angle 20 108 20 60.00 110.00 -angle 13 108 21 35.00 110.50 -angle 45 108 45 35.00 109.50 -angle 13 108 45 35.00 110.50 -angle 46 108 46 35.00 109.50 -angle 13 108 46 35.00 110.50 -angle 13 108 65 35.00 110.50 -angle 13 108 66 35.00 110.50 -angle 13 108 108 50.00 112.00 -angle 46 109 48 35.00 123.30 -angle 46 109 50 35.00 120.00 -angle 13 109 50 70.00 124.00 -angle 46 109 109 35.00 120.00 -angle 13 109 109 70.00 124.00 -angle 50 109 109 70.00 124.00 -angle 48 109 109 85.00 117.00 -angle 4 110 47 160.00 180.00 -angle 47 110 47 160.00 180.00 - - - ################################ - ## ## - ## Urey-Bradley Parameters ## - ## ## - ################################ - - -ureybrad 35 34 35 38.25 1.5537 - - - ##################################### - ## ## - ## Improper Torsional Parameters ## - ## ## - ##################################### - - -imptors 0 0 3 4 21.000 180.0 2 -imptors 0 0 3 52 21.000 180.0 2 -imptors 0 0 24 0 5.000 180.0 2 -imptors 0 0 47 0 30.000 180.0 2 -imptors 0 0 48 0 5.000 180.0 2 - - - ############################ - ## ## - ## Torsional Parameters ## - ## ## - ############################ - - - ################################################################### - ## ## - ## Alternative Torsional Parameter Values for Use with OPLS-AA ## - ## ## - ## For some torsions, OPLS-AA has multiple possible parameter ## - ## values; the list below shows functional groups for which ## - ## these alternate (commented) values should be preferred; the ## - ## values are in the same order as in the full parameter list ## - ## ## - ## 4 3 3 36 generic (default) ## - ## 4 3 3 36 dicarbonyls ## - ## 36 3 3 36 hydrocarbon (default) ## - ## 36 3 3 36 dicarbonyls ## - ## 13 3 5 7 carboxylic acid (default) ## - ## 13 3 5 7 1,2-diacid monoanion ## - ## 4 3 13 13 peptide (default) ## - ## 4 3 13 13 propanamide ## - ## 4 3 13 13 carboxylic acid ## - ## 4 3 13 13 dicarboxylic acid ## - ## 4 3 13 13 aldyhyde, ketone, acyl halide ## - ## 4 3 13 13 1,2-diacid monoanion ## - ## 5 3 13 13 carboxylic acid (default) ## - ## 5 3 13 13 dicarboxylic acid ## - ## 35 3 13 13 peptide psi' (default) ## - ## 35 3 13 13 propanamide ## - ## 35 3 13 13 beta-3-peptide, last psi ## - ## 4 3 29 13 esters (default) ## - ## 4 3 29 13 benzoic esters ## - ## 7 5 13 13 alcohols (default) ## - ## 7 5 13 13 trifluoroethanol ## - ## 7 5 13 13 hexopyranoses ## - ## 7 5 13 36 alcohols (default) ## - ## 7 5 13 36 axial cyclohexanol ## - ## 7 5 13 36 trifluoroethanol ## - ## 0 13 13 13 alcohols, ethers (default) ## - ## 0 13 13 13 hexopyranoses ## - ## 3 13 13 3 dicarboxylic acid (default) ## - ## 3 13 13 3 1,2-diacid monoanion ## - ## 3 13 13 13 butanamide (default) ## - ## 3 13 13 13 carboxylate ion ## - ## 3 13 13 13 aldyhyde, ketone, acyl halide ## - ## 3 13 13 36 all carbonyls (default) ## - ## 3 13 13 36 dicarboxylic acid ## - ## 3 13 13 36 aldehyde, ketone, acyl halide ## - ## 5 13 13 5 diols only (default) ## - ## 5 13 13 5 triols only ## - ## 5 13 13 5 hexopyranoses ## - ## 13 13 13 13 hydrocarbon (default) ## - ## 13 13 13 13 perfluoroalkane ## - ## 13 13 13 35 peptide chi-1 (default) ## - ## 13 13 13 35 N-propylformamide ## - ## 36 13 13 69 generic (default) ## - ## 36 13 13 69 sulfone ## - ## 13 13 33 13 amine (default) ## - ## 13 13 33 13 exocyclic amine ## - ## 13 13 33 13 exocyclic 1,4-diamine ## - ## 13 13 33 34 amine (default) ## - ## 13 13 33 34 azetidine, 4-ring ## - ## 13 13 33 34 pyrrolidine, 5-ring ## - ## 13 13 33 34 cyclic amine ## - ## 13 13 33 34 cyclic 1,4-diamine ## - ## 13 13 35 3 peptide phi' (default) ## - ## 13 13 35 3 N-ethylformamide ## - ## 13 13 35 3 beta-3-peptide, first theta tors ## - ## 13 13 35 13 proline, CD-N-CA-CB (default) ## - ## 13 13 35 13 proline, CG-CD-N-CA ## - ## 36 13 35 3 peptide phi'' (default) ## - ## 36 13 35 3 N-methylformamide ## - ## 13 13 47 0 imidazole, indole, purine (default) ## - ## 13 13 47 0 nucleoside chi ## - ## 13 13 47 52 nucleoside (default) ## - ## 13 13 47 52 imidazole, indole, purine ## - ## 29 13 47 0 imidazole, indole, purine (default) ## - ## 29 13 47 0 nucleoside chi ## - ## 29 13 95 52 nucleoside (default) ## - ## 29 13 95 52 imidazole, indole, purine ## - ## 13 13 97 13 generic (default) ## - ## 13 13 97 13 generic ## - ## 17 15 38 0 aromatic thiol (default) ## - ## 17 15 38 0 aromatic thiol, N-C-S-H ## - ## 13 29 54 42 phosphonates (default) ## - ## 13 29 54 42 dimethyl phosphate ## - ## 34 35 72 16 diaryl amine (default) ## - ## 34 35 72 16 aniline-like ## - ## 34 35 72 29 diaryl amine (default) ## - ## 34 35 72 29 aniline-like ## - ## 13 40 40 37 diene (default) ## - ## 13 40 40 37 2-methyl-1,3-butadiene ## - ## 0 46 72 0 generic (default) ## - ## 0 46 72 0 generic ## - ## 0 47 72 0 generic (default) ## - ## 0 47 72 0 generic ## - ## 0 47 74 0 generic (default) ## - ## 0 47 74 0 generic ## - ## 0 47 74 0 generic ## - ## 0 51 72 0 generic (default) ## - ## 0 51 72 0 HA-CR-NB-?? or N?-CR-NB-?? ## - ## 0 72 77 0 generic (default) ## - ## 0 72 77 0 biphenyl-like, N-C-C-C ## - ## ## - ################################################################### - - -torsion 0 2 2 2 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 0 2 2 6 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 1 2 2 2 -2.000 0.0 1 0.700 180.0 2 3.000 0.0 3 -torsion 1 2 2 6 -2.000 0.0 1 0.700 180.0 2 3.000 0.0 3 -torsion 2 2 2 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 6 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 10 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 13 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 2 65 -2.000 0.0 1 0.500 180.0 2 3.250 0.0 3 -torsion 6 2 2 6 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 6 2 2 65 -2.000 0.0 1 0.500 180.0 2 3.250 0.0 3 -torsion 10 2 2 10 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 6 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 10 2 5 7 0.300 0.0 1 0.000 180.0 2 1.300 0.0 3 -torsion 0 2 10 2 -2.500 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 10 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 2 2 13 2 -3.400 0.0 1 1.250 180.0 2 3.100 0.0 3 -torsion 6 2 20 2 -7.400 0.0 1 3.000 180.0 2 1.800 0.0 3 -torsion 6 2 20 6 -8.400 0.0 1 3.000 180.0 2 1.800 0.0 3 -torsion 4 3 3 4 1.600 0.0 1 3.200 180.0 2 0.000 0.0 3 -torsion 4 3 3 13 0.000 0.0 1 0.500 180.0 2 0.000 0.0 3 -torsion 4 3 3 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 3 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 4 3 3 36 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 13 3 3 13 0.700 0.0 1 -1.500 180.0 2 0.000 0.0 3 -torsion 13 3 3 24 -0.500 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 13 3 3 46 0.800 0.0 1 -0.760 180.0 2 0.000 0.0 3 -torsion 24 3 3 46 -0.900 0.0 1 0.300 180.0 2 0.000 0.0 3 -torsion 46 3 3 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -#torsion 36 3 3 36 0.800 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 3 5 7 3.000 0.0 1 5.500 180.0 2 0.000 0.0 3 -torsion 4 3 5 7 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 13 3 5 7 1.500 0.0 1 5.500 180.0 2 0.000 0.0 3 -#torsion 13 3 5 7 3.200 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 24 3 5 7 -2.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 46 3 5 7 1.500 0.0 1 5.500 180.0 2 0.000 0.0 3 -torsion 48 3 5 7 4.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 1 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 3 3 13 46 0.000 0.0 1 0.000 180.0 2 0.085 0.0 3 -torsion 4 3 13 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 0.000 0.0 1 1.166 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 0.000 0.0 1 0.546 180.0 2 0.000 0.0 3 -#torsion 4 3 13 13 -0.750 0.0 1 -0.550 180.0 2 -0.250 0.0 3 -#torsion 4 3 13 13 -0.277 0.0 1 1.228 180.0 2 -0.694 0.0 3 -#torsion 4 3 13 13 -1.000 0.0 1 -1.900 180.0 2 -0.900 0.0 3 -torsion 4 3 13 21 -0.650 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 44 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 4 3 13 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 13 48 0.000 0.0 1 0.546 180.0 2 0.000 0.0 3 -torsion 5 3 13 13 0.000 0.0 1 1.412 180.0 2 0.000 0.0 3 -#torsion 5 3 13 13 1.000 0.0 1 0.546 180.0 2 0.450 0.0 3 -torsion 5 3 13 44 5.260 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 5 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 3 13 13 1.454 0.0 1 -0.144 180.0 2 -0.775 0.0 3 -torsion 13 3 13 46 0.000 0.0 1 0.000 180.0 2 0.275 0.0 3 -torsion 20 3 13 13 0.000 0.0 1 0.000 180.0 2 -0.553 0.0 3 -torsion 20 3 13 46 0.000 0.0 1 0.000 180.0 2 0.132 0.0 3 -torsion 21 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 21 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 24 3 13 13 1.173 0.0 1 0.189 180.0 2 -1.200 0.0 3 -#torsion 35 3 13 13 3.250 0.0 1 -0.402 180.0 2 -0.136 0.0 3 -#torsion 35 3 13 13 3.260 0.0 1 0.440 180.0 2 0.600 0.0 3 -torsion 24 3 13 21 0.650 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 3 13 24 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 -torsion 24 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 48 3 13 46 0.000 0.0 1 0.000 180.0 2 0.275 0.0 3 -torsion 52 3 13 13 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 52 3 13 44 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 52 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 65 3 13 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 65 3 13 46 0.000 0.0 1 0.000 180.0 2 0.360 0.0 3 -torsion 107 3 13 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 20 13 0.000 0.0 1 5.124 180.0 2 0.000 0.0 3 -#torsion 4 3 29 13 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 4 3 20 48 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 13 3 20 13 4.669 0.0 1 5.124 180.0 2 0.000 0.0 3 -torsion 13 3 20 48 1.500 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 24 3 20 13 -2.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 46 3 20 13 4.669 0.0 1 5.124 180.0 2 0.000 0.0 3 -torsion 48 3 20 13 4.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 3 3 24 13 0.400 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 3 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 24 5 0.000 0.0 1 6.603 180.0 2 0.000 0.0 3 -torsion 4 3 24 13 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 24 47 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 24 48 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 3 24 91 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 5 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 5 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 24 5 4.542 0.0 1 6.603 180.0 2 1.045 0.0 3 -torsion 13 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 13 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 20 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 20 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 24 3 24 3 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 24 3 24 13 4.600 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 46 3 24 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 46 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 47 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 48 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 48 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 48 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 48 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 84 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 84 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 84 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 87 3 24 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 87 3 24 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 87 3 24 84 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 87 3 24 87 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 0 3 47 13 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 4 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 47 47 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 47 47 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 24 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 3 47 47 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 107 3 47 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 107 3 47 47 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 5 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 13 3 48 48 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 20 3 48 48 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 24 3 48 48 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 46 3 48 48 0.000 0.0 1 0.200 180.0 2 0.000 0.0 3 -torsion 0 3 50 13 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 4 3 50 47 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 50 47 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 13 3 50 47 0.800 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 13 3 56 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 3 56 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 3 56 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 3 56 45 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 0 3 60 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 -torsion 4 3 60 0 0.000 0.0 1 7.000 180.0 2 0.000 0.0 3 -torsion 4 3 82 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 3 82 57 2.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 4 3 82 61 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 82 3 82 57 -2.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 82 3 82 61 0.000 0.0 1 1.000 180.0 2 0.000 0.0 3 -torsion 4 3 84 20 -0.750 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 4 3 84 87 0.750 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 84 3 84 20 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 84 3 84 87 0.000 0.0 1 1.500 180.0 2 0.000 0.0 3 -torsion 48 3 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 3 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 4 3 87 84 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 4 3 87 87 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 24 3 87 84 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 24 3 87 87 0.000 0.0 1 1.100 180.0 2 0.000 0.0 3 -torsion 4 3 107 13 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 13 3 107 13 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 3 109 109 2.500 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 5 3 109 109 3.200 0.0 1 -3.000 180.0 2 0.000 0.0 3 -torsion 0 4 106 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 10 2 0.300 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 7 5 10 6 0.300 0.0 1 0.000 180.0 2 0.500 0.0 3 -torsion 7 5 13 2 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 7 5 13 6 0.000 0.0 1 0.000 180.0 2 0.200 0.0 3 -torsion 7 5 13 13 -0.356 0.0 1 -0.174 180.0 2 0.492 0.0 3 -#torsion 7 5 13 13 4.478 0.0 1 -2.175 180.0 2 0.000 0.0 3 -#torsion 7 5 13 13 2.674 0.0 1 -2.883 180.0 2 1.026 0.0 3 -torsion 7 5 13 46 0.000 0.0 1 0.000 180.0 2 0.352 0.0 3 -#torsion 7 5 13 36 -2.589 0.0 1 -1.123 180.0 2 0.270 0.0 3 -#torsion 7 5 13 36 0.000 0.0 1 0.000 180.0 2 0.476 0.0 3 -torsion 7 5 13 47 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 13 48 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 13 50 -0.900 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 44 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 7 5 44 45 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 7 5 24 3 5.519 0.0 1 -6.700 180.0 2 0.581 0.0 3 -torsion 7 5 24 45 2.722 0.0 1 -5.154 180.0 2 0.000 0.0 3 -torsion 7 5 47 47 0.000 0.0 1 1.682 180.0 2 0.000 0.0 3 -torsion 7 5 48 48 0.000 0.0 1 1.682 180.0 2 0.000 0.0 3 -torsion 7 5 51 20 -1.257 0.0 1 -1.806 180.0 2 0.003 0.0 3 -torsion 7 5 56 3 3.000 0.0 1 3.000 180.0 2 0.000 0.0 3 -torsion 7 5 64 4 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 64 5 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 79 13 -0.750 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 79 23 0.750 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 7 5 79 48 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 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180.0 2 0.258 0.0 3 -torsion 13 13 13 19 0.000 0.0 1 -0.650 180.0 2 0.000 0.0 3 -torsion 13 13 13 21 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 44 2.392 0.0 1 -0.674 180.0 2 0.550 0.0 3 -torsion 13 13 13 24 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -#torsion 13 13 13 35 1.964 0.0 1 0.000 180.0 2 0.659 0.0 3 -torsion 13 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 13 13 51 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 -torsion 13 13 13 53 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 -torsion 13 13 13 65 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 66 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 13 13 13 79 1.262 0.0 1 -0.198 180.0 2 0.465 0.0 3 -torsion 13 13 13 107 1.964 0.0 1 0.000 180.0 2 0.659 0.0 3 -torsion 13 13 13 108 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 15 13 13 46 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -torsion 16 13 13 46 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -torsion 19 13 13 46 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 -torsion 20 13 13 20 -0.550 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 20 13 13 46 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 -torsion 21 13 13 21 -0.250 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 21 13 13 44 2.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 21 13 13 46 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 44 13 13 44 11.035 0.0 1 -0.968 180.0 2 0.270 0.0 3 -torsion 44 13 13 46 -1.013 0.0 1 -0.709 180.0 2 0.473 0.0 3 -torsion 44 13 13 48 -0.800 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 13 13 46 0.000 0.0 1 0.000 180.0 2 0.464 0.0 3 -torsion 24 13 13 48 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 24 13 13 80 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 46 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 13 13 47 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 -torsion 46 13 13 48 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 51 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 13 13 53 0.000 0.0 1 0.000 180.0 2 0.384 0.0 3 -torsion 46 13 13 55 0.000 0.0 1 0.000 180.0 2 -0.582 0.0 3 -torsion 46 13 13 59 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 62 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 65 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 46 13 13 66 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 46 13 13 79 0.000 0.0 1 0.000 180.0 2 0.452 0.0 3 -#torsion 36 13 13 69 0.000 0.0 1 0.000 180.0 2 0.350 0.0 3 -torsion 46 13 13 80 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 82 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 83 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 84 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 87 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 88 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 46 13 13 102 0.000 0.0 1 0.000 180.0 2 -0.225 0.0 3 -torsion 46 13 13 104 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 13 13 107 0.000 0.0 1 0.000 180.0 2 0.464 0.0 3 -torsion 46 13 13 108 0.000 0.0 1 0.000 180.0 2 0.450 0.0 3 -torsion 46 13 13 109 0.000 0.0 1 0.000 180.0 2 0.366 0.0 3 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0.0 1 -0.417 180.0 2 0.418 0.0 3 -#torsion 13 13 33 34 1.522 0.0 1 -0.417 180.0 2 0.418 0.0 3 -torsion 46 13 44 13 0.000 0.0 1 0.000 180.0 2 0.560 0.0 3 -torsion 46 13 44 45 0.000 0.0 1 0.000 180.0 2 0.400 0.0 3 -torsion 46 13 44 48 0.000 0.0 1 0.000 180.0 2 0.560 0.0 3 -torsion 0 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 24 3 -2.365 0.0 1 0.912 180.0 2 -0.850 0.0 3 -torsion 3 13 24 13 -1.737 0.0 1 1.251 180.0 2 -3.501 0.0 3 -torsion 3 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 24 3 0.000 0.0 1 0.462 180.0 2 0.000 0.0 3 -#torsion 13 13 35 3 -1.396 0.0 1 -0.427 180.0 2 0.000 0.0 3 -#torsion 13 13 35 3 1.130 0.0 1 -1.420 180.0 2 0.440 0.0 3 -torsion 13 13 24 13 4.753 0.0 1 -0.734 180.0 2 0.000 0.0 3 -#torsion 13 13 35 13 2.859 0.0 1 2.058 180.0 2 -11.266 0.0 3 -torsion 13 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 24 59 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 24 79 2.929 0.0 1 -2.533 180.0 2 0.497 0.0 3 -torsion 13 13 24 91 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 46 13 24 3 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -#torsion 36 13 35 3 0.000 0.0 1 0.000 180.0 2 -0.139 0.0 3 -torsion 46 13 24 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 13 24 45 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 13 24 48 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 13 24 79 1.362 0.0 1 -1.457 180.0 2 0.149 0.0 3 -torsion 48 13 24 59 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 47 13 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 -torsion 0 13 47 46 0.000 0.0 1 0.000 180.0 2 0.468 0.0 3 -torsion 0 13 47 47 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 13 47 50 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 1 13 47 47 0.500 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 47 13 2.817 0.0 1 -0.169 180.0 2 0.543 0.0 3 -torsion 13 13 47 47 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 -torsion 13 13 47 50 0.346 0.0 1 0.405 180.0 2 -0.904 0.0 3 -torsion 46 13 47 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 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0.0 3 -torsion 48 48 48 66 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 48 109 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 50 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 60 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 65 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 66 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 48 109 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 56 48 48 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 48 50 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 48 48 50 47 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 56 48 50 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 56 48 50 47 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 48 48 53 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 48 48 53 54 0.000 0.0 1 0.000 180.0 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2 0.000 0.0 3 -torsion 49 48 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 56 48 86 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 56 48 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 48 88 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 56 48 101 13 0.000 0.0 1 3.651 180.0 2 0.000 0.0 3 -torsion 48 48 102 103 0.000 0.0 1 1.150 180.0 2 0.000 0.0 3 -torsion 48 48 109 13 0.205 0.0 1 -0.531 180.0 2 0.000 0.0 3 -torsion 48 48 109 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 48 48 109 109 1.241 0.0 1 3.353 180.0 2 -0.286 0.0 3 -torsion 0 50 50 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 3 50 50 3 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 13 50 50 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 50 50 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 50 50 47 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -#torsion 13 40 40 37 0.900 0.0 1 0.230 180.0 2 -0.505 0.0 3 -torsion 46 50 50 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 50 50 47 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 50 50 47 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 -torsion 13 50 109 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 13 50 109 109 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 46 50 109 13 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 50 109 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 50 109 109 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 50 109 13 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 50 109 46 0.000 0.0 1 0.000 180.0 2 -0.372 0.0 3 -torsion 47 50 109 109 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 -torsion 13 53 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 48 53 82 61 0.000 0.0 1 2.100 180.0 2 0.000 0.0 3 -torsion 45 55 59 0 0.000 0.0 1 2.030 180.0 2 0.000 0.0 3 -torsion 13 56 56 13 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 13 56 56 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 56 56 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 56 59 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 56 59 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 56 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 56 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 56 82 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 46 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 48 56 86 48 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 56 86 86 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 57 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 45 57 60 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 57 61 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 57 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 57 81 0 0.000 0.0 1 3.050 180.0 2 0.000 0.0 3 -torsion 0 57 82 0 0.000 0.0 1 4.650 180.0 2 0.000 0.0 3 -#torsion 0 47 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 57 82 49 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 45 57 82 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 57 84 0 0.000 0.0 1 2.800 180.0 2 0.000 0.0 3 -#torsion 0 47 74 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -#torsion 0 47 74 0 0.000 0.0 1 3.000 180.0 2 0.000 0.0 3 -torsion 45 57 84 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 61 57 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 84 57 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 60 60 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 60 61 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 60 80 0 0.000 0.0 1 3.350 180.0 2 0.000 0.0 3 -torsion 0 60 81 0 0.000 0.0 1 6.000 180.0 2 0.000 0.0 3 -torsion 0 60 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 60 87 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 60 60 87 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 61 61 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 61 62 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 61 82 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 51 72 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 61 82 49 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 83 61 82 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 88 61 82 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 88 61 82 20 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 61 83 0 0.000 0.0 1 4.800 180.0 2 0.000 0.0 3 -torsion 82 61 83 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 82 61 83 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 61 84 0 0.000 0.0 1 10.000 180.0 2 0.000 0.0 3 -torsion 0 61 88 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 82 61 88 84 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 80 84 0 0.000 0.0 1 13.050 180.0 2 0.000 0.0 3 -torsion 0 82 84 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 16 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 20 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 57 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 61 82 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 82 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -#torsion 0 72 77 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 83 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 83 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 49 83 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 49 83 84 16 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 49 83 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 61 83 84 16 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 61 83 84 20 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 61 83 84 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 83 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 61 83 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 61 83 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 84 83 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 84 84 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 16 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 49 84 84 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 0 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 16 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 20 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 57 84 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 84 87 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 84 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 84 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 84 88 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 16 84 88 49 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 -torsion 16 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 20 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 84 88 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 49 84 88 61 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 48 86 86 48 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 48 86 86 56 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 48 86 87 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 48 86 88 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 48 86 88 61 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 56 86 88 0 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 87 87 20 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 87 87 57 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 0 87 87 87 0.000 0.0 1 2.170 180.0 2 0.000 0.0 3 -torsion 49 87 87 49 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 4 89 90 13 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 89 90 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 4 89 90 48 0.000 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 4 89 90 91 0.000 0.0 1 20.000 180.0 2 0.000 0.0 3 -torsion 91 89 90 13 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 91 89 90 45 0.000 0.0 1 4.900 180.0 2 0.000 0.0 3 -torsion 91 89 90 48 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 91 89 90 91 2.300 0.0 1 6.089 180.0 2 0.000 0.0 3 -torsion 0 89 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 89 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 4 89 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 90 89 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 90 89 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 90 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 90 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 90 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 91 91 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 91 91 24 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 91 91 13 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 91 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 91 91 46 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 46 91 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 91 91 91 91 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 0 109 109 0 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 13 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 13 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 109 109 46 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 46 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 48 109 109 48 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 48 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 48 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 50 109 109 50 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 50 109 109 109 0.000 0.0 1 14.000 180.0 2 0.000 0.0 3 -torsion 109 109 109 109 1.423 0.0 1 4.055 180.0 2 0.858 0.0 3 - - - ################################################################ - ## ## - ## Additional Torsional Parameter Values Used with OPLS-AA ## - ## ## - ## The torsions listed below were added to official OPLS-AA ## - ## to complete the set needed for proteins; the values were ## - ## obtained by analogy from the closest OPLS-AA torsions; ## - ## most of the added values are for HIP or N-terminal AAs; ## - ## ## - ################################################################ - - -torsion 24 3 13 53 1.816 0.0 1 1.222 180.0 2 1.581 0.0 3 -torsion 52 3 13 24 0.000 0.0 1 0.820 180.0 2 0.000 0.0 3 -torsion 3 13 13 53 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 13 83 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 3 13 13 84 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 3 13 13 85 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 -torsion 5 13 13 53 6.280 0.0 1 -1.467 180.0 2 2.030 0.0 3 -torsion 15 13 13 53 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 -torsion 16 13 13 53 1.428 0.0 1 0.086 180.0 2 0.029 0.0 3 -torsion 13 13 13 55 2.732 0.0 1 -0.229 180.0 2 0.485 0.0 3 -torsion 24 13 13 83 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 53 13 13 83 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 13 13 84 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 53 13 13 84 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 24 13 13 85 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 -torsion 46 13 13 85 0.000 0.0 1 0.000 180.0 2 0.462 0.0 3 -torsion 53 13 13 85 1.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 3 13 53 13 1.438 0.0 1 -0.124 180.0 2 0.264 0.0 3 -torsion 3 13 53 54 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 -torsion 13 13 53 54 0.000 0.0 1 0.000 180.0 2 0.347 0.0 3 -torsion 46 13 55 54 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 85 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 85 57 1.700 0.0 1 -0.600 180.0 2 0.000 0.0 3 -torsion 46 13 85 0 0.000 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 55 48 55 54 0.000 0.0 1 3.900 180.0 2 0.000 0.0 3 -torsion 0 48 81 0 0.000 0.0 1 7.250 180.0 2 0.000 0.0 3 -torsion 0 57 85 0 0.000 0.0 1 5.000 180.0 2 0.000 0.0 3 -torsion 0 85 85 0 0.000 0.0 1 10.750 180.0 2 0.000 0.0 3 - - - ################################################################ - ## ## - ## Additional Torsional Parameter Values Used with OPLS-AA ## - ## ## - ## The torsions listed below were added to official OPLS-AA ## - ## to complete the values needed for selected organics ## - ## ## - ################################################################ - - -torsion 13 13 13 20 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 -torsion 13 13 13 47 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 1 -0.2200 -charge 2 0.2200 -charge 3 0.5500 -charge 4 -0.5000 -charge 5 -0.5800 -charge 6 0.0800 -charge 7 0.4500 -charge 8 0.0000 -charge 9 0.0000 -charge 10 0.0000 -charge 11 0.0000 -charge 12 0.0000 -charge 13 0.0000 -charge 14 0.0000 -charge 15 0.0000 -charge 16 0.0000 -charge 17 0.0000 -charge 18 0.0000 -charge 19 0.0000 -charge 20 -0.7000 -charge 21 0.4350 -charge 22 0.2650 -charge 23 0.2650 -charge 24 -0.4700 -charge 25 -0.4500 -charge 26 -0.4700 -charge 27 -0.3000 -charge 28 0.2350 -charge 29 0.2700 -charge 30 0.1800 -charge 31 0.1800 -charge 32 0.2350 -charge 33 0.2350 -charge 34 0.3000 -charge 35 0.3000 -charge 36 -0.4300 -charge 37 0.2800 -charge 38 0.1500 -charge 39 0.2650 -charge 40 0.2650 -charge 41 -0.5000 -charge 42 0.2500 -charge 43 0.2500 -charge 44 0.5000 -charge 45 -0.2500 -charge 46 0.4200 -charge 47 -0.1400 -charge 48 0.2480 -charge 49 -0.0620 -charge 50 0.1390 -charge 51 -0.4590 -charge 52 0.1600 -charge 53 -0.5000 -charge 54 -0.5700 -charge 55 0.5000 -charge 56 0.2850 -charge 57 0.0000 -charge 58 0.0000 -charge 59 0.0000 -charge 60 0.0000 -charge 61 0.0000 -charge 62 0.0000 -charge 63 -0.8340 -charge 64 0.4170 -charge 65 0.0000 -charge 66 0.5200 -charge 67 -1.0400 -charge 68 -0.8220 -charge 69 0.4110 -charge 70 0.0000 -charge 71 0.5110 -charge 72 -1.0220 -charge 73 0.0000 -charge 74 0.2410 -charge 75 -0.2410 -charge 76 -0.8200 -charge 77 0.4100 -charge 78 -1.0200 -charge 79 0.3400 -charge 80 -0.1800 -charge 81 -0.1200 -charge 82 -0.0600 -charge 83 -0.2400 -charge 84 0.0000 -charge 85 0.0600 -charge 86 0.0000 -charge 87 -0.1150 -charge 88 -0.2300 -charge 89 0.1150 -charge 90 -0.1150 -charge 91 0.1150 -charge 92 0.0000 -charge 93 -0.0650 -charge 94 -0.0050 -charge 95 -0.1150 -charge 96 -0.6830 -charge 97 0.4180 -charge 98 0.0400 -charge 99 0.1450 -charge 100 0.2050 -charge 101 0.2650 -charge 102 0.1263 -charge 103 0.5323 -charge 104 -0.6351 -charge 105 0.4286 -charge 106 -0.2057 -charge 107 0.0825 -charge 108 0.1500 -charge 109 -0.5850 -charge 110 0.4350 -charge 111 -0.7000 -charge 112 0.4350 -charge 113 -0.7300 -charge 114 0.4650 -charge 115 0.1450 -charge 116 0.2050 -charge 117 0.2650 -charge 118 0.0600 -charge 119 -0.1700 -charge 120 0.0000 -charge 121 -0.2850 -charge 122 -0.4000 -charge 123 0.1100 -charge 124 0.1400 -charge 125 0.1700 -charge 126 0.2000 -charge 127 0.0300 -charge 128 -0.4000 -charge 129 -0.7000 -charge 130 0.4350 -charge 131 0.2000 -charge 132 0.1000 -charge 133 0.2650 -charge 134 0.1000 -charge 135 0.3000 -charge 136 0.1000 -charge 137 0.3650 -charge 138 0.1000 -charge 139 0.4000 -charge 140 0.4650 -charge 141 0.0850 -charge 142 -0.3350 -charge 143 -0.4700 -charge 144 -0.4350 -charge 145 -0.2175 -charge 146 0.1550 -charge 147 0.2350 -charge 148 0.0600 -charge 149 0.1200 -charge 150 0.1800 -charge 151 0.0375 -charge 152 0.0975 -charge 153 0.1575 -charge 154 0.2175 -charge 155 0.0375 -charge 156 0.0975 -charge 157 0.1575 -charge 158 0.2175 -charge 159 0.0000 -charge 160 0.2000 -charge 161 0.2600 -charge 162 0.3200 -charge 163 -0.0550 -charge 164 -0.3200 -charge 165 0.0800 -charge 166 0.1400 -charge 167 0.2000 -charge 168 -0.1200 -charge 169 0.0050 -charge 170 0.1025 -charge 171 0.1400 -charge 172 0.2000 -charge 173 0.7000 -charge 174 0.5650 -charge 175 0.5850 -charge 176 0.6150 -charge 177 0.5000 -charge 178 -0.5000 -charge 179 -0.7600 -charge 180 -0.5000 -charge 181 -0.1400 -charge 182 0.3800 -charge 183 0.3000 -charge 184 0.0200 -charge 185 -0.1100 -charge 186 0.0800 -charge 187 -0.0500 -charge 188 0.0100 -charge 189 0.1420 -charge 190 -0.3900 -charge 191 -0.5420 -charge 192 0.3330 -charge 193 -0.4900 -charge 194 0.4200 -charge 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0.1000 -charge 814 -0.2500 -charge 815 0.6000 -charge 816 -0.1500 -charge 817 -0.0250 -charge 818 -0.0450 -charge 819 0.1450 -charge 820 0.8880 -charge 821 1.0030 -charge 822 -0.6580 -charge 823 -0.6340 -charge 824 0.4110 -charge 825 -0.4420 -charge 826 0.4350 -charge 827 0.2250 -charge 828 0.2550 -charge 829 -0.0340 -charge 830 0.0030 -charge 831 0.3000 -charge 832 -0.0400 -charge 833 -0.0575 -charge 834 2.0000 -charge 835 -0.0700 -charge 836 0.0300 -charge 837 0.1300 -charge 838 -0.1300 -charge 839 0.1000 -charge 840 -0.6850 -charge 841 0.1550 -charge 842 -0.1000 -charge 843 -0.4270 -charge 844 0.2180 -charge 845 0.6000 -charge 846 -0.6000 -charge 847 -0.3600 -charge 848 0.0000 -charge 849 0.0600 -charge 850 0.1200 -charge 851 0.1800 -charge 852 0.0600 -charge 853 0.5700 -charge 854 -0.5700 -charge 855 0.0000 -charge 856 0.0200 -charge 857 -0.0400 -charge 858 0.0000 -charge 859 0.0600 -charge 860 -0.0700 -charge 861 -0.1400 -charge 862 0.1700 -charge 863 0.1100 -charge 864 0.1500 -charge 865 0.1700 -charge 866 1.0000 -charge 867 0.8500 -charge 868 0.7000 -charge 869 0.5500 -charge 870 -0.1000 -charge 871 -0.4300 -charge 872 -0.3700 -charge 873 -0.3100 -charge 874 -0.2500 -charge 875 -1.0000 -charge 876 -1.0000 -charge 877 -1.0000 -charge 878 -1.0000 -charge 879 1.0000 -charge 880 1.0000 -charge 881 1.0000 -charge 882 1.0000 -charge 883 1.0000 -charge 884 2.0000 -charge 885 2.0000 -charge 886 2.0000 -charge 887 2.0000 -charge 888 -0.0500 -charge 889 0.0500 -charge 890 0.1500 -charge 891 0.2500 -charge 892 0.1000 -charge 893 0.1150 -charge 894 0.1350 -charge 895 0.0150 -charge 896 0.1550 -charge 897 0.0000 -charge 898 -0.1150 -charge 899 0.1500 -charge 900 -0.2500 -charge 901 -0.1000 -charge 902 0.0500 -charge 903 -0.1000 -charge 904 0.2000 -charge 905 -0.2500 -charge 906 0.0880 - - - ######################################## - ## ## - ## Biopolymer Atom Type Conversions ## - ## ## - ######################################## - - -biotype 1 N "Glycine" 180 -biotype 2 CA "Glycine" 165 -biotype 3 C "Glycine" 177 -biotype 4 HN "Glycine" 183 -biotype 5 O "Glycine" 178 -biotype 6 HA "Glycine" 85 -biotype 7 N "Alanine" 180 -biotype 8 CA "Alanine" 166 -biotype 9 C "Alanine" 177 -biotype 10 HN "Alanine" 183 -biotype 11 O "Alanine" 178 -biotype 12 HA "Alanine" 85 -biotype 13 CB "Alanine" 80 -biotype 14 HB "Alanine" 85 -biotype 15 N "Valine" 180 -biotype 16 CA "Valine" 166 -biotype 17 C "Valine" 177 -biotype 18 HN "Valine" 183 -biotype 19 O "Valine" 178 -biotype 20 HA "Valine" 85 -biotype 21 CB "Valine" 82 -biotype 22 HB "Valine" 85 -biotype 23 CG1 "Valine" 80 -biotype 24 HG1 "Valine" 85 -biotype 25 CG2 "Valine" 80 -biotype 26 HG2 "Valine" 85 -biotype 27 N "Leucine" 180 -biotype 28 CA "Leucine" 166 -biotype 29 C "Leucine" 177 -biotype 30 HN "Leucine" 183 -biotype 31 O "Leucine" 178 -biotype 32 HA "Leucine" 85 -biotype 33 CB "Leucine" 81 -biotype 34 HB "Leucine" 85 -biotype 35 CG "Leucine" 82 -biotype 36 HG "Leucine" 85 -biotype 37 CD1 "Leucine" 80 -biotype 38 HD1 "Leucine" 85 -biotype 39 CD2 "Leucine" 80 -biotype 40 HD2 "Leucine" 85 -biotype 41 N "Isoleucine" 180 -biotype 42 CA "Isoleucine" 166 -biotype 43 C "Isoleucine" 177 -biotype 44 HN "Isoleucine" 183 -biotype 45 O "Isoleucine" 178 -biotype 46 HA "Isoleucine" 85 -biotype 47 CB "Isoleucine" 82 -biotype 48 HB "Isoleucine" 85 -biotype 49 CG1 "Isoleucine" 80 -biotype 50 HG1 "Isoleucine" 85 -biotype 51 CG2 "Isoleucine" 81 -biotype 52 HG2 "Isoleucine" 85 -biotype 53 CD "Isoleucine" 80 -biotype 54 HD "Isoleucine" 85 -biotype 55 N "Serine" 180 -biotype 56 CA "Serine" 166 -biotype 57 C "Serine" 177 -biotype 58 HN "Serine" 183 -biotype 59 O "Serine" 178 -biotype 60 HA "Serine" 85 -biotype 61 CB "Serine" 99 -biotype 62 HB "Serine" 85 -biotype 63 OG "Serine" 96 -biotype 64 HG "Serine" 97 -biotype 65 N "Threonine" 180 -biotype 66 CA "Threonine" 166 -biotype 67 C "Threonine" 177 -biotype 68 HN "Threonine" 183 -biotype 69 O "Threonine" 178 -biotype 70 HA "Threonine" 85 -biotype 71 CB "Threonine" 100 -biotype 72 HB "Threonine" 85 -biotype 73 OG1 "Threonine" 96 -biotype 74 HG1 "Threonine" 97 -biotype 75 CG2 "Threonine" 80 -biotype 76 HG2 "Threonine" 85 -biotype 77 N "Cysteine (SH)" 180 -biotype 78 CA "Cysteine (SH)" 166 -biotype 79 C "Cysteine (SH)" 177 -biotype 80 HN "Cysteine (SH)" 183 -biotype 81 O "Cysteine (SH)" 178 -biotype 82 HA "Cysteine (SH)" 85 -biotype 83 CB "Cysteine (SH)" 148 -biotype 84 HB "Cysteine (SH)" 85 -biotype 85 SG "Cysteine (SH)" 142 -biotype 86 HG "Cysteine (SH)" 146 -biotype 87 N "Cystine (SS)" 180 -biotype 88 CA "Cystine (SS)" 166 -biotype 89 C "Cystine (SS)" 177 -biotype 90 HN "Cystine (SS)" 183 -biotype 91 O "Cystine (SS)" 178 -biotype 92 HA "Cystine (SS)" 85 -biotype 93 CB "Cystine (SS)" 156 -biotype 94 HB "Cystine (SS)" 85 -biotype 95 SG "Cystine (SS)" 145 -biotype 96 N "Cysteine (S-)" -1 -biotype 97 CA "Cysteine (S-)" -1 -biotype 98 C "Cysteine (S-)" -1 -biotype 99 HN "Cysteine (S-)" -1 -biotype 100 O "Cysteine (S-)" -1 -biotype 101 HA "Cysteine (S-)" -1 -biotype 102 CB "Cysteine (S-)" -1 -biotype 103 HB "Cysteine (S-)" -1 -biotype 104 SG "Cysteine (S-)" -1 -biotype 105 N "Proline" 181 -biotype 106 CA "Proline" 188 -biotype 107 C "Proline" 177 -biotype 108 O "Proline" 178 -biotype 109 HA "Proline" 85 -biotype 110 CB "Proline" 81 -biotype 111 HB "Proline" 85 -biotype 112 CG "Proline" 81 -biotype 113 HG "Proline" 85 -biotype 114 CD "Proline" 187 -biotype 115 HD "Proline" 85 -biotype 116 N "Phenylalanine" 180 -biotype 117 CA "Phenylalanine" 166 -biotype 118 C "Phenylalanine" 177 -biotype 119 HN "Phenylalanine" 183 -biotype 120 O "Phenylalanine" 178 -biotype 121 HA "Phenylalanine" 85 -biotype 122 CB "Phenylalanine" 94 -biotype 123 HB "Phenylalanine" 85 -biotype 124 CG "Phenylalanine" 90 -biotype 125 CD "Phenylalanine" 90 -biotype 126 HD "Phenylalanine" 91 -biotype 127 CE "Phenylalanine" 90 -biotype 128 HE "Phenylalanine" 91 -biotype 129 CZ "Phenylalanine" 90 -biotype 130 HZ "Phenylalanine" 91 -biotype 131 N "Tyrosine" 180 -biotype 132 CA "Tyrosine" 166 -biotype 133 C "Tyrosine" 177 -biotype 134 HN "Tyrosine" 183 -biotype 135 O "Tyrosine" 178 -biotype 136 HA "Tyrosine" 85 -biotype 137 CB "Tyrosine" 94 -biotype 138 HB "Tyrosine" 85 -biotype 139 CG "Tyrosine" 90 -biotype 140 CD "Tyrosine" 90 -biotype 141 HD "Tyrosine" 91 -biotype 142 CE "Tyrosine" 90 -biotype 143 HE "Tyrosine" 91 -biotype 144 CZ "Tyrosine" 108 -biotype 145 OH "Tyrosine" 109 -biotype 146 HH "Tyrosine" 110 -biotype 147 N "Tyrosine (O-)" -1 -biotype 148 CA "Tyrosine (O-)" -1 -biotype 149 C "Tyrosine (O-)" -1 -biotype 150 HN "Tyrosine (O-)" -1 -biotype 151 O "Tyrosine (O-)" -1 -biotype 152 HA "Tyrosine (O-)" -1 -biotype 153 CB "Tyrosine (O-)" -1 -biotype 154 HB "Tyrosine (O-)" -1 -biotype 155 CG "Tyrosine (O-)" -1 -biotype 156 CD "Tyrosine (O-)" -1 -biotype 157 HD "Tyrosine (O-)" -1 -biotype 158 CE "Tyrosine (O-)" -1 -biotype 159 HE "Tyrosine (O-)" -1 -biotype 160 CZ "Tyrosine (O-)" -1 -biotype 161 OH "Tyrosine (O-)" -1 -biotype 162 N "Tryptophan" 180 -biotype 163 CA "Tryptophan" 166 -biotype 164 C "Tryptophan" 177 -biotype 165 HN "Tryptophan" 183 -biotype 166 O "Tryptophan" 178 -biotype 167 HA "Tryptophan" 85 -biotype 168 CB "Tryptophan" 81 -biotype 169 HB "Tryptophan" 85 -biotype 170 CG "Tryptophan" 441 -biotype 171 CD1 "Tryptophan" 455 -biotype 172 HD1 "Tryptophan" 91 -biotype 173 CD2 "Tryptophan" 442 -biotype 174 NE1 "Tryptophan" 444 -biotype 175 HE1 "Tryptophan" 445 -biotype 176 CE2 "Tryptophan" 443 -biotype 177 CE3 "Tryptophan" 90 -biotype 178 HE3 "Tryptophan" 91 -biotype 179 CZ2 "Tryptophan" 90 -biotype 180 HZ2 "Tryptophan" 91 -biotype 181 CZ3 "Tryptophan" 90 -biotype 182 HZ3 "Tryptophan" 91 -biotype 183 CH2 "Tryptophan" 90 -biotype 184 HH2 "Tryptophan" 91 -biotype 185 N "Histidine (+)" 180 -biotype 186 CA "Histidine (+)" 166 -biotype 187 C "Histidine (+)" 177 -biotype 188 HN "Histidine (+)" 183 -biotype 189 O "Histidine (+)" 178 -biotype 190 HA "Histidine (+)" 85 -biotype 191 CB "Histidine (+)" 446 -biotype 192 HB "Histidine (+)" 85 -biotype 193 CG "Histidine (+)" 451 -biotype 194 ND1 "Histidine (+)" 453 -biotype 195 HD1 "Histidine (+)" 454 -biotype 196 CD2 "Histidine (+)" 451 -biotype 197 HD2 "Histidine (+)" 91 -biotype 198 CE1 "Histidine (+)" 450 -biotype 199 HE1 "Histidine (+)" 91 -biotype 200 NE2 "Histidine (+)" 453 -biotype 201 HE2 "Histidine (+)" 454 -biotype 202 N "Histidine (HD)" 180 -biotype 203 CA "Histidine (HD)" 166 -biotype 204 C "Histidine (HD)" 177 -biotype 205 HN "Histidine (HD)" 183 -biotype 206 O "Histidine (HD)" 178 -biotype 207 HA "Histidine (HD)" 85 -biotype 208 CB "Histidine (HD)" 446 -biotype 209 HB "Histidine (HD)" 85 -biotype 210 CG "Histidine (HD)" 449 -biotype 211 ND1 "Histidine (HD)" 444 -biotype 212 HD1 "Histidine (HD)" 445 -biotype 213 CD2 "Histidine (HD)" 448 -biotype 214 HD2 "Histidine (HD)" 91 -biotype 215 CE1 "Histidine (HD)" 447 -biotype 216 HE1 "Histidine (HD)" 91 -biotype 217 NE2 "Histidine (HD)" 452 -biotype 218 N "Histidine (HE)" 180 -biotype 219 CA "Histidine (HE)" 166 -biotype 220 C "Histidine (HE)" 177 -biotype 221 HN "Histidine (HE)" 183 -biotype 222 O "Histidine (HE)" 178 -biotype 223 HA "Histidine (HE)" 85 -biotype 224 CB "Histidine (HE)" 446 -biotype 225 HB "Histidine (HE)" 85 -biotype 226 CG "Histidine (HE)" 448 -biotype 227 ND1 "Histidine (HE)" 452 -biotype 228 CD2 "Histidine (HE)" 449 -biotype 229 HD2 "Histidine (HE)" 91 -biotype 230 CE1 "Histidine (HE)" 447 -biotype 231 HE1 "Histidine (HE)" 91 -biotype 232 NE2 "Histidine (HE)" 444 -biotype 233 HE2 "Histidine (HE)" 445 -biotype 234 N "Aspartic Acid" 180 -biotype 235 CA "Aspartic Acid" 166 -biotype 236 C "Aspartic Acid" 177 -biotype 237 HN "Aspartic Acid" 183 -biotype 238 O "Aspartic Acid" 178 -biotype 239 HA "Aspartic Acid" 85 -biotype 240 CB "Aspartic Acid" 216 -biotype 241 HB "Aspartic Acid" 85 -biotype 242 CG "Aspartic Acid" 213 -biotype 243 OD "Aspartic Acid" 214 -biotype 244 N "Aspartic Acid (COOH)" -1 -biotype 245 CA "Aspartic Acid (COOH)" -1 -biotype 246 C "Aspartic Acid (COOH)" -1 -biotype 247 HN "Aspartic Acid (COOH)" -1 -biotype 248 O "Aspartic Acid (COOH)" -1 -biotype 249 HA "Aspartic Acid (COOH)" -1 -biotype 250 CB "Aspartic Acid (COOH)" -1 -biotype 251 HB "Aspartic Acid (COOH)" -1 -biotype 252 CG "Aspartic Acid (COOH)" -1 -biotype 253 OD1 "Aspartic Acid (COOH)" -1 -biotype 254 OD2 "Aspartic Acid (COOH)" -1 -biotype 255 HD2 "Aspartic Acid (COOH)" -1 -biotype 256 N "Asparagine" 180 -biotype 257 CA "Asparagine" 166 -biotype 258 C "Asparagine" 177 -biotype 259 HN "Asparagine" 183 -biotype 260 O "Asparagine" 178 -biotype 261 HA "Asparagine" 85 -biotype 262 CB "Asparagine" 81 -biotype 263 HB "Asparagine" 85 -biotype 264 CG "Asparagine" 177 -biotype 265 OD1 "Asparagine" 178 -biotype 266 ND2 "Asparagine" 179 -biotype 267 HD2 "Asparagine" 182 -biotype 268 N "Glutamic Acid" 180 -biotype 269 CA "Glutamic Acid" 166 -biotype 270 C "Glutamic Acid" 177 -biotype 271 HN "Glutamic Acid" 183 -biotype 272 O "Glutamic Acid" 178 -biotype 273 HA "Glutamic Acid" 85 -biotype 274 CB "Glutamic Acid" 81 -biotype 275 HB "Glutamic Acid" 85 -biotype 276 CG "Glutamic Acid" 216 -biotype 277 HG "Glutamic Acid" 85 -biotype 278 CD "Glutamic Acid" 213 -biotype 279 OE "Glutamic Acid" 214 -biotype 280 N "Glutamic Acid (COOH)" -1 -biotype 281 CA "Glutamic Acid (COOH)" -1 -biotype 282 C "Glutamic Acid (COOH)" -1 -biotype 283 HN "Glutamic Acid (COOH)" -1 -biotype 284 O "Glutamic Acid (COOH)" -1 -biotype 285 HA "Glutamic Acid (COOH)" -1 -biotype 286 CB "Glutamic Acid (COOH)" -1 -biotype 287 HB "Glutamic Acid (COOH)" -1 -biotype 288 CG "Glutamic Acid (COOH)" -1 -biotype 289 HG "Glutamic Acid (COOH)" -1 -biotype 290 CD "Glutamic Acid (COOH)" -1 -biotype 291 OE1 "Glutamic Acid (COOH)" -1 -biotype 292 OE2 "Glutamic Acid (COOH)" -1 -biotype 293 HE2 "Glutamic Acid (COOH)" -1 -biotype 294 N "Glutamine" 180 -biotype 295 CA "Glutamine" 166 -biotype 296 C "Glutamine" 177 -biotype 297 HN "Glutamine" 183 -biotype 298 O "Glutamine" 178 -biotype 299 HA "Glutamine" 85 -biotype 300 CB "Glutamine" 81 -biotype 301 HB "Glutamine" 85 -biotype 302 CG "Glutamine" 81 -biotype 303 HG "Glutamine" 85 -biotype 304 CD "Glutamine" 177 -biotype 305 OE1 "Glutamine" 178 -biotype 306 NE2 "Glutamine" 179 -biotype 307 HE2 "Glutamine" 182 -biotype 308 N "Methionine" 180 -biotype 309 CA "Methionine" 166 -biotype 310 C "Methionine" 177 -biotype 311 HN "Methionine" 183 -biotype 312 O "Methionine" 178 -biotype 313 HA "Methionine" 85 -biotype 314 CB "Methionine" 81 -biotype 315 HB "Methionine" 85 -biotype 316 CG "Methionine" 152 -biotype 317 HG "Methionine" 85 -biotype 318 SD "Methionine" 144 -biotype 319 CE "Methionine" 151 -biotype 320 HE "Methionine" 85 -biotype 321 N "Lysine" 180 -biotype 322 CA "Lysine" 166 -biotype 323 C "Lysine" 177 -biotype 324 HN "Lysine" 183 -biotype 325 O "Lysine" 178 -biotype 326 HA "Lysine" 85 -biotype 327 CB "Lysine" 81 -biotype 328 HB "Lysine" 85 -biotype 329 CG "Lysine" 81 -biotype 330 HG "Lysine" 85 -biotype 331 CD "Lysine" 81 -biotype 332 HD "Lysine" 85 -biotype 333 CE "Lysine" 235 -biotype 334 HE "Lysine" 85 -biotype 335 NZ "Lysine" 230 -biotype 336 HZ "Lysine" 233 -biotype 337 N "Lysine (NH2)" -1 -biotype 338 CA "Lysine (NH2)" -1 -biotype 339 C "Lysine (NH2)" -1 -biotype 340 HN "Lysine (NH2)" -1 -biotype 341 O "Lysine (NH2)" -1 -biotype 342 HA "Lysine (NH2)" -1 -biotype 343 CB "Lysine (NH2)" -1 -biotype 344 HB "Lysine (NH2)" -1 -biotype 345 CG "Lysine (NH2)" -1 -biotype 346 HG "Lysine (NH2)" -1 -biotype 347 CD "Lysine (NH2)" -1 -biotype 348 HD "Lysine (NH2)" -1 -biotype 349 CE "Lysine (NH2)" -1 -biotype 350 HE "Lysine (NH2)" -1 -biotype 351 NZ "Lysine (NH2)" -1 -biotype 352 HZ "Lysine (NH2)" -1 -biotype 353 N "Arginine" 180 -biotype 354 CA "Arginine" 166 -biotype 355 C "Arginine" 177 -biotype 356 HN "Arginine" 183 -biotype 357 O "Arginine" 178 -biotype 358 HA "Arginine" 85 -biotype 359 CB "Arginine" 81 -biotype 360 HB "Arginine" 85 -biotype 361 CG "Arginine" 251 -biotype 362 HG "Arginine" 85 -biotype 363 CD "Arginine" 250 -biotype 364 HD "Arginine" 85 -biotype 365 NE "Arginine" 246 -biotype 366 HE "Arginine" 247 -biotype 367 CZ "Arginine" 245 -biotype 368 NH "Arginine" 243 -biotype 369 HH "Arginine" 244 -biotype 370 N "Ornithine" 180 -biotype 371 CA "Ornithine" 166 -biotype 372 C "Ornithine" 177 -biotype 373 HN "Ornithine" 183 -biotype 374 O "Ornithine" 178 -biotype 375 HA "Ornithine" 85 -biotype 376 CB "Ornithine" 81 -biotype 377 HB "Ornithine" 85 -biotype 378 CG "Ornithine" 81 -biotype 379 HG "Ornithine" 85 -biotype 380 CD "Ornithine" 235 -biotype 381 HD "Ornithine" 85 -biotype 382 NE "Ornithine" 230 -biotype 383 HE "Ornithine" 233 -biotype 384 N "MethylAlanine (AIB)" 180 -biotype 385 CA "MethylAlanine (AIB)" 167 -biotype 386 C "MethylAlanine (AIB)" 177 -biotype 387 HN "MethylAlanine (AIB)" 183 -biotype 388 O "MethylAlanine (AIB)" 178 -biotype 389 CB "MethylAlanine (AIB)" 80 -biotype 390 HB "MethylAlanine (AIB)" 85 -biotype 391 N "Pyroglutamic Acid" 180 -biotype 392 CA "Pyroglutamic Acid" 166 -biotype 393 C "Pyroglutamic Acid" 177 -biotype 394 HN "Pyroglutamic Acid" 183 -biotype 395 O "Pyroglutamic Acid" 178 -biotype 396 HA "Pyroglutamic Acid" 85 -biotype 397 CB "Pyroglutamic Acid" 81 -biotype 398 HB "Pyroglutamic Acid" 85 -biotype 399 CG "Pyroglutamic Acid" 216 -biotype 400 HG "Pyroglutamic Acid" 85 -biotype 401 CD "Pyroglutamic Acid" 177 -biotype 402 OE "Pyroglutamic Acid" 178 -biotype 403 N "N-Terminal GLY" 230 -biotype 404 CA "N-Terminal GLY" 235 -biotype 405 C "N-Terminal GLY" 177 -biotype 406 HN "N-Terminal GLY" 233 -biotype 407 O "N-Terminal GLY" 178 -biotype 408 HA "N-Terminal GLY" 85 -biotype 409 N "N-Terminal ALA" 230 -biotype 410 CA "N-Terminal ALA" 236 -biotype 411 C "N-Terminal ALA" 177 -biotype 412 HN "N-Terminal ALA" 233 -biotype 413 O "N-Terminal ALA" 178 -biotype 414 HA "N-Terminal ALA" 85 -biotype 415 N "N-Terminal VAL" 230 -biotype 416 CA "N-Terminal VAL" 236 -biotype 417 C "N-Terminal VAL" 177 -biotype 418 HN "N-Terminal VAL" 233 -biotype 419 O "N-Terminal VAL" 178 -biotype 420 HA "N-Terminal VAL" 85 -biotype 421 N "N-Terminal LEU" 230 -biotype 422 CA "N-Terminal LEU" 236 -biotype 423 C "N-Terminal LEU" 177 -biotype 424 HN "N-Terminal LEU" 233 -biotype 425 O "N-Terminal LEU" 178 -biotype 426 HA "N-Terminal LEU" 85 -biotype 427 N "N-Terminal ILE" 230 -biotype 428 CA "N-Terminal ILE" 236 -biotype 429 C "N-Terminal ILE" 177 -biotype 430 HN "N-Terminal ILE" 233 -biotype 431 O "N-Terminal ILE" 178 -biotype 432 HA "N-Terminal ILE" 85 -biotype 433 N "N-Terminal SER" 230 -biotype 434 CA "N-Terminal SER" 236 -biotype 435 C "N-Terminal SER" 177 -biotype 436 HN "N-Terminal SER" 233 -biotype 437 O "N-Terminal SER" 178 -biotype 438 HA "N-Terminal SER" 85 -biotype 439 N "N-Terminal THR" 230 -biotype 440 CA "N-Terminal THR" 236 -biotype 441 C "N-Terminal THR" 177 -biotype 442 HN "N-Terminal THR" 233 -biotype 443 O "N-Terminal THR" 178 -biotype 444 HA "N-Terminal THR" 85 -biotype 445 N "N-Terminal CYS (SH)" 230 -biotype 446 CA "N-Terminal CYS (SH)" 236 -biotype 447 C "N-Terminal CYS (SH)" 177 -biotype 448 HN "N-Terminal CYS (SH)" 233 -biotype 449 O "N-Terminal CYS (SH)" 178 -biotype 450 HA "N-Terminal CYS (SH)" 85 -biotype 451 N "N-Terminal CYX (SS)" 230 -biotype 452 CA "N-Terminal CYX (SS)" 236 -biotype 453 C "N-Terminal CYX (SS)" 177 -biotype 454 HN "N-Terminal CYX (SS)" 233 -biotype 455 O "N-Terminal CYX (SS)" 178 -biotype 456 HA "N-Terminal CYX (SS)" 85 -biotype 457 N "N-Terminal CYD (S-)" -1 -biotype 458 CA "N-Terminal CYD (S-)" -1 -biotype 459 C "N-Terminal CYD (S-)" -1 -biotype 460 HN "N-Terminal CYD (S-)" -1 -biotype 461 O "N-Terminal CYD (S-)" -1 -biotype 462 HA "N-Terminal CYD (S-)" -1 -biotype 463 N "N-Terminal PRO" 252 -biotype 464 CA "N-Terminal PRO" 238 -biotype 465 C "N-Terminal PRO" 177 -biotype 466 HN "N-Terminal PRO" 253 -biotype 467 O "N-Terminal PRO" 178 -biotype 468 HA "N-Terminal PRO" 85 -biotype 469 CD "N-Terminal PRO" 239 -biotype 470 HD "N-Terminal PRO" 85 -biotype 471 N "N-Terminal PHE" 230 -biotype 472 CA "N-Terminal PHE" 236 -biotype 473 C "N-Terminal PHE" 177 -biotype 474 HN "N-Terminal PHE" 233 -biotype 475 O "N-Terminal PHE" 178 -biotype 476 HA "N-Terminal PHE" 85 -biotype 477 N "N-Terminal TYR" 230 -biotype 478 CA "N-Terminal TYR" 236 -biotype 479 C "N-Terminal TYR" 177 -biotype 480 HN "N-Terminal TYR" 233 -biotype 481 O "N-Terminal TYR" 178 -biotype 482 HA "N-Terminal TYR" 85 -biotype 483 N "N-Terminal TYD (O-)" -1 -biotype 484 CA "N-Terminal TYD (O-)" -1 -biotype 485 C "N-Terminal TYD (O-)" -1 -biotype 486 HN "N-Terminal TYD (O-)" -1 -biotype 487 O "N-Terminal TYD (O-)" -1 -biotype 488 HA "N-Terminal TYD (O-)" -1 -biotype 489 N "N-Terminal TRP" 230 -biotype 490 CA "N-Terminal TRP" 236 -biotype 491 C "N-Terminal TRP" 177 -biotype 492 HN "N-Terminal TRP" 233 -biotype 493 O "N-Terminal TRP" 178 -biotype 494 HA "N-Terminal TRP" 85 -biotype 495 N "N-Terminal HIS (+)" 230 -biotype 496 CA "N-Terminal HIS (+)" 236 -biotype 497 C "N-Terminal HIS (+)" 177 -biotype 498 HN "N-Terminal HIS (+)" 233 -biotype 499 O "N-Terminal HIS (+)" 178 -biotype 500 HA "N-Terminal HIS (+)" 85 -biotype 501 N "N-Terminal HIS (HD)" 230 -biotype 502 CA "N-Terminal HIS (HD)" 236 -biotype 503 C "N-Terminal HIS (HD)" 177 -biotype 504 HN "N-Terminal HIS (HD)" 233 -biotype 505 O "N-Terminal HIS (HD)" 178 -biotype 506 HA "N-Terminal HIS (HD)" 85 -biotype 507 N "N-Terminal HIS (HE)" 230 -biotype 508 CA "N-Terminal HIS (HE)" 236 -biotype 509 C "N-Terminal HIS (HE)" 177 -biotype 510 HN "N-Terminal HIS (HE)" 233 -biotype 511 O "N-Terminal HIS (HE)" 178 -biotype 512 HA "N-Terminal HIS (HE)" 85 -biotype 513 N "N-Terminal ASP" 230 -biotype 514 CA "N-Terminal ASP" 236 -biotype 515 C "N-Terminal ASP" 177 -biotype 516 HN "N-Terminal ASP" 233 -biotype 517 O "N-Terminal ASP" 178 -biotype 518 HA "N-Terminal ASP" 85 -biotype 519 N "N-Terminal ASH (COOH)" -1 -biotype 520 CA "N-Terminal ASH (COOH)" -1 -biotype 521 C "N-Terminal ASH (COOH)" -1 -biotype 522 HN "N-Terminal ASH (COOH)" -1 -biotype 523 O "N-Terminal ASH (COOH)" -1 -biotype 524 HA "N-Terminal ASH (COOH)" -1 -biotype 525 N "N-Terminal ASN" 230 -biotype 526 CA "N-Terminal ASN" 236 -biotype 527 C "N-Terminal ASN" 177 -biotype 528 HN "N-Terminal ASN" 233 -biotype 529 O "N-Terminal ASN" 178 -biotype 530 HA "N-Terminal ASN" 85 -biotype 531 N "N-Terminal GLU" 230 -biotype 532 CA "N-Terminal GLU" 236 -biotype 533 C "N-Terminal GLU" 177 -biotype 534 HN "N-Terminal GLU" 233 -biotype 535 O "N-Terminal GLU" 178 -biotype 536 HA "N-Terminal GLU" 85 -biotype 537 N "N-Terminal GLH (COOH)" -1 -biotype 538 CA "N-Terminal GLH (COOH)" -1 -biotype 539 C "N-Terminal GLH (COOH)" -1 -biotype 540 HN "N-Terminal GLH (COOH)" -1 -biotype 541 O "N-Terminal GLH (COOH)" -1 -biotype 542 HA "N-Terminal GLH (COOH)" -1 -biotype 543 N "N-Terminal GLN" 230 -biotype 544 CA "N-Terminal GLN" 236 -biotype 545 C "N-Terminal GLN" 177 -biotype 546 HN "N-Terminal GLN" 233 -biotype 547 O "N-Terminal GLN" 178 -biotype 548 HA "N-Terminal GLN" 85 -biotype 549 N "N-Terminal MET" 230 -biotype 550 CA "N-Terminal MET" 236 -biotype 551 C "N-Terminal MET" 177 -biotype 552 HN "N-Terminal MET" 233 -biotype 553 O "N-Terminal MET" 178 -biotype 554 HA "N-Terminal MET" 85 -biotype 555 N "N-Terminal LYS" 230 -biotype 556 CA "N-Terminal LYS" 236 -biotype 557 C "N-Terminal LYS" 177 -biotype 558 HN "N-Terminal LYS" 233 -biotype 559 O "N-Terminal LYS" 178 -biotype 560 HA "N-Terminal LYS" 85 -biotype 561 N "N-Terminal LYD (NH2)" -1 -biotype 562 CA "N-Terminal LYD (NH2)" -1 -biotype 563 C "N-Terminal LYD (NH2)" -1 -biotype 564 HN "N-Terminal LYD (NH2)" -1 -biotype 565 O "N-Terminal LYD (NH2)" -1 -biotype 566 HA "N-Terminal LYD (NH2)" -1 -biotype 567 N "N-Terminal ARG" 230 -biotype 568 CA "N-Terminal ARG" 236 -biotype 569 C "N-Terminal ARG" 177 -biotype 570 HN "N-Terminal ARG" 233 -biotype 571 O "N-Terminal ARG" 178 -biotype 572 HA "N-Terminal ARG" 85 -biotype 573 N "N-Terminal ORN" 230 -biotype 574 CA "N-Terminal ORN" 236 -biotype 575 C "N-Terminal ORN" 177 -biotype 576 HN "N-Terminal ORN" 233 -biotype 577 O "N-Terminal ORN" 178 -biotype 578 HA "N-Terminal ORN" 85 -biotype 579 N "N-Terminal AIB" 230 -biotype 580 CA "N-Terminal AIB" 237 -biotype 581 C "N-Terminal AIB" 177 -biotype 582 HN "N-Terminal AIB" 233 -biotype 583 O "N-Terminal AIB" 178 -biotype 584 N "C-Terminal GLY" 180 -biotype 585 CA "C-Terminal GLY" 226 -biotype 586 C "C-Terminal GLY" 213 -biotype 587 HN "C-Terminal GLY" 183 -biotype 588 OXT "C-Terminal GLY" 214 -biotype 589 HA "C-Terminal GLY" 85 -biotype 590 N "C-Terminal ALA" 180 -biotype 591 CA "C-Terminal ALA" 225 -biotype 592 C "C-Terminal ALA" 213 -biotype 593 HN "C-Terminal ALA" 183 -biotype 594 OXT "C-Terminal ALA" 214 -biotype 595 HA "C-Terminal ALA" 85 -biotype 596 N "C-Terminal VAL" 180 -biotype 597 CA "C-Terminal VAL" 225 -biotype 598 C "C-Terminal VAL" 213 -biotype 599 HN "C-Terminal VAL" 183 -biotype 600 OXT "C-Terminal VAL" 214 -biotype 601 HA "C-Terminal VAL" 85 -biotype 602 N "C-Terminal LEU" 180 -biotype 603 CA "C-Terminal LEU" 225 -biotype 604 C "C-Terminal LEU" 213 -biotype 605 HN "C-Terminal LEU" 183 -biotype 606 OXT "C-Terminal LEU" 214 -biotype 607 HA "C-Terminal LEU" 85 -biotype 608 N "C-Terminal ILE" 180 -biotype 609 CA "C-Terminal ILE" 225 -biotype 610 C "C-Terminal ILE" 213 -biotype 611 HN "C-Terminal ILE" 183 -biotype 612 OXT "C-Terminal ILE" 214 -biotype 613 HA "C-Terminal ILE" 85 -biotype 614 N "C-Terminal SER" 180 -biotype 615 CA "C-Terminal SER" 225 -biotype 616 C "C-Terminal SER" 213 -biotype 617 HN "C-Terminal SER" 183 -biotype 618 OXT "C-Terminal SER" 214 -biotype 619 HA "C-Terminal SER" 85 -biotype 620 N "C-Terminal THR" 180 -biotype 621 CA "C-Terminal THR" 225 -biotype 622 C "C-Terminal THR" 213 -biotype 623 HN "C-Terminal THR" 183 -biotype 624 OXT "C-Terminal THR" 214 -biotype 625 HA "C-Terminal THR" 85 -biotype 626 N "C-Terminal CYS (SH)" 180 -biotype 627 CA "C-Terminal CYS (SH)" 225 -biotype 628 C "C-Terminal CYS (SH)" 213 -biotype 629 HN "C-Terminal CYS (SH)" 183 -biotype 630 OXT "C-Terminal CYS (SH)" 214 -biotype 631 HA "C-Terminal CYS (SH)" 85 -biotype 632 N "C-Terminal CYX (SS)" 180 -biotype 633 CA "C-Terminal CYX (SS)" 225 -biotype 634 C "C-Terminal CYX (SS)" 213 -biotype 635 HN "C-Terminal CYX (SS)" 183 -biotype 636 OXT "C-Terminal CYX (SS)" 214 -biotype 637 HA "C-Terminal CYX (SS)" 85 -biotype 638 N "C-Terminal CYD (S-)" -1 -biotype 639 CA "C-Terminal CYD (S-)" -1 -biotype 640 C "C-Terminal CYD (S-)" -1 -biotype 641 HN "C-Terminal CYD (S-)" -1 -biotype 642 OXT "C-Terminal CYD (S-)" -1 -biotype 643 HA "C-Terminal CYD (S-)" -1 -biotype 644 N "C-Terminal PRO" 181 -biotype 645 CA "C-Terminal PRO" 228 -biotype 646 C "C-Terminal PRO" 213 -biotype 647 OXT "C-Terminal PRO" 214 -biotype 648 HA "C-Terminal PRO" 85 -biotype 649 N "C-Terminal PHE" 180 -biotype 650 CA "C-Terminal PHE" 225 -biotype 651 C "C-Terminal PHE" 213 -biotype 652 HN "C-Terminal PHE" 183 -biotype 653 OXT "C-Terminal PHE" 214 -biotype 654 HA "C-Terminal PHE" 85 -biotype 655 N "C-Terminal TYR" 180 -biotype 656 CA "C-Terminal TYR" 225 -biotype 657 C "C-Terminal TYR" 213 -biotype 658 HN "C-Terminal TYR" 183 -biotype 659 OXT "C-Terminal TYR" 214 -biotype 660 HA "C-Terminal TYR" 85 -biotype 661 N "C-Terminal TYD (O-)" -1 -biotype 662 CA "C-Terminal TYD (O-)" -1 -biotype 663 C "C-Terminal TYD (O-)" -1 -biotype 664 HN "C-Terminal TYD (O-)" -1 -biotype 665 OXT "C-Terminal TYD (O-)" -1 -biotype 666 HA "C-Terminal TYD (O-)" -1 -biotype 667 N "C-Terminal TRP" 180 -biotype 668 CA "C-Terminal TRP" 225 -biotype 669 C "C-Terminal TRP" 213 -biotype 670 HN "C-Terminal TRP" 183 -biotype 671 OXT "C-Terminal TRP" 214 -biotype 672 HA "C-Terminal TRP" 85 -biotype 673 N "C-Terminal HIS (+)" 180 -biotype 674 CA "C-Terminal HIS (+)" 225 -biotype 675 C "C-Terminal HIS (+)" 213 -biotype 676 HN "C-Terminal HIS (+)" 183 -biotype 677 OXT "C-Terminal HIS (+)" 214 -biotype 678 HA "C-Terminal HIS (+)" 85 -biotype 679 N "C-Terminal HIS (HD)" 180 -biotype 680 CA "C-Terminal HIS (HD)" 225 -biotype 681 C "C-Terminal HIS (HD)" 213 -biotype 682 HN "C-Terminal HIS (HD)" 183 -biotype 683 OXT "C-Terminal HIS (HD)" 214 -biotype 684 HA "C-Terminal HIS (HD)" 85 -biotype 685 N "C-Terminal HIS (HE)" 180 -biotype 686 CA "C-Terminal HIS (HE)" 225 -biotype 687 C "C-Terminal HIS (HE)" 213 -biotype 688 HN "C-Terminal HIS (HE)" 183 -biotype 689 OXT "C-Terminal HIS (HE)" 214 -biotype 690 HA "C-Terminal HIS (HE)" 85 -biotype 691 N "C-Terminal ASP" 180 -biotype 692 CA "C-Terminal ASP" 225 -biotype 693 C "C-Terminal ASP" 213 -biotype 694 HN "C-Terminal ASP" 183 -biotype 695 OXT "C-Terminal ASP" 214 -biotype 696 HA "C-Terminal ASP" 85 -biotype 697 N "C-Terminal ASH (COOH)" -1 -biotype 698 CA "C-Terminal ASH (COOH)" -1 -biotype 699 C "C-Terminal ASH (COOH)" -1 -biotype 700 HN "C-Terminal ASH (COOH)" -1 -biotype 701 OXT "C-Terminal ASH (COOH)" -1 -biotype 702 HA "C-Terminal ASH (COOH)" -1 -biotype 703 N "C-Terminal ASN" 180 -biotype 704 CA "C-Terminal ASN" 225 -biotype 705 C "C-Terminal ASN" 213 -biotype 706 HN "C-Terminal ASN" 183 -biotype 707 OXT "C-Terminal ASN" 214 -biotype 708 HA "C-Terminal ASN" 85 -biotype 709 N "C-Terminal GLU" 180 -biotype 710 CA "C-Terminal GLU" 225 -biotype 711 C "C-Terminal GLU" 213 -biotype 712 HN "C-Terminal GLU" 183 -biotype 713 OXT "C-Terminal GLU" 214 -biotype 714 HA "C-Terminal GLU" 85 -biotype 715 N "C-Terminal GLH (COOH)" -1 -biotype 716 CA "C-Terminal GLH (COOH)" -1 -biotype 717 C "C-Terminal GLH (COOH)" -1 -biotype 718 HN "C-Terminal GLH (COOH)" -1 -biotype 719 OXT "C-Terminal GLH (COOH)" -1 -biotype 720 HA "C-Terminal GLH (COOH)" -1 -biotype 721 N "C-Terminal GLN" 180 -biotype 722 CA "C-Terminal GLN" 225 -biotype 723 C "C-Terminal GLN" 213 -biotype 724 HN "C-Terminal GLN" 183 -biotype 725 OXT "C-Terminal GLN" 214 -biotype 726 HA "C-Terminal GLN" 85 -biotype 727 N "C-Terminal MET" 180 -biotype 728 CA "C-Terminal MET" 225 -biotype 729 C "C-Terminal MET" 213 -biotype 730 HN "C-Terminal MET" 183 -biotype 731 OXT "C-Terminal MET" 214 -biotype 732 HA "C-Terminal MET" 85 -biotype 733 N "C-Terminal LYS" 180 -biotype 734 CA "C-Terminal LYS" 225 -biotype 735 C "C-Terminal LYS" 213 -biotype 736 HN "C-Terminal LYS" 183 -biotype 737 OXT "C-Terminal LYS" 214 -biotype 738 HA "C-Terminal LYS" 85 -biotype 739 N "C-Terminal LYD (NH2)" -1 -biotype 740 CA "C-Terminal LYD (NH2)" -1 -biotype 741 C "C-Terminal LYD (NH2)" -1 -biotype 742 HN "C-Terminal LYD (NH2)" -1 -biotype 743 OXT "C-Terminal LYD (NH2)" -1 -biotype 744 HA "C-Terminal LYD (NH2)" -1 -biotype 745 N "C-Terminal ARG" 180 -biotype 746 CA "C-Terminal ARG" 225 -biotype 747 C "C-Terminal ARG" 213 -biotype 748 HN "C-Terminal ARG" 183 -biotype 749 OXT "C-Terminal ARG" 214 -biotype 750 HA "C-Terminal ARG" 85 -biotype 751 N "C-Terminal ORN" 180 -biotype 752 CA "C-Terminal ORN" 225 -biotype 753 C "C-Terminal ORN" 213 -biotype 754 HN "C-Terminal ORN" 183 -biotype 755 OXT "C-Terminal ORN" 214 -biotype 756 HA "C-Terminal ORN" 85 -biotype 757 N "C-Terminal AIB" 180 -biotype 758 CA "C-Terminal AIB" 227 -biotype 759 C "C-Terminal AIB" 213 -biotype 760 HN "C-Terminal AIB" 183 -biotype 761 OXT "C-Terminal AIB" 214 -biotype 762 N "Deprotonated N-Terminus" -1 -biotype 763 H "Deprotonated N-Terminus" -1 -biotype 764 C "Formyl N-Terminus" 177 -biotype 765 H "Formyl N-Terminus" 221 -biotype 766 O "Formyl N-Terminus" 178 -biotype 767 CH3 "Acetyl N-Terminus" 80 -biotype 768 H "Acetyl N-Terminus" 85 -biotype 769 C "Acetyl N-Terminus" 177 -biotype 770 O "Acetyl N-Terminus" 178 -biotype 771 C "Protonated C-Terminus" -1 -biotype 772 O "Protonated C-Terminus" -1 -biotype 773 OH "Protonated C-Terminus" -1 -biotype 774 HO "Protonated C-Terminus" -1 -biotype 775 N "Amide C-Terminus" 179 -biotype 776 HN "Amide C-Terminus" 182 -biotype 777 N "N-MeAmide C-Terminus" 180 -biotype 778 HN "N-MeAmide C-Terminus" 183 -biotype 779 CH3 "N-MeAmide C-Terminus" 184 -biotype 780 H "N-MeAmide C-Terminus" 85 -biotype 2001 O "Water" 63 -biotype 2002 H "Water" 64 -biotype 2003 NA "Sodium Ion" -1 -biotype 2004 K "Potassium Ion" -1 -biotype 2005 MG "Magnesium Ion" -1 -biotype 2006 CA "Calcium Ion" -1 -biotype 2007 CL "Chloride Ion" -1 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt deleted file mode 100644 index fae58d65c9..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt +++ /dev/null @@ -1,21 +0,0 @@ -import "ethylene.lt" # <- defines the "Ethylene" molecule type. -import "benzene.lt" # <- defines the "Benzene" molecule type. - - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 80.00 xlo xhi - 0.0 80.00 ylo yhi - 0.0 80.00 zlo zhi -} - - -# Create 1000 ethylenes and 500 benzenes -# List them in the same order they appear in the PACKMOL .inp file(s). - -ethylenes = new Ethylene[1000] -benzenes = new Benzene[500] - -# Note: We can omit the .move() and .rot() commands which normally appear -# after the "new" command because we will be using a separate program -# (PACKMOL) to generate the coordinates of these molecules. diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz deleted file mode 100644 index d64a95504d..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.xyz +++ /dev/null @@ -1,12002 +0,0 @@ - 12000 - Built with Packmol - C1 22.651014 24.498564 11.614060 - C2 22.571262 24.140589 10.326266 - H11 23.515857 24.451603 12.160727 - H12 21.853441 24.847475 12.153636 - H21 23.368835 23.791678 9.786690 - H22 21.706418 24.187550 9.779599 - C1 21.435403 10.177603 61.812264 - C2 20.874880 11.369561 61.571491 - H11 22.444012 10.040471 61.925867 - H12 20.899589 9.309329 61.901752 - H21 21.410694 12.237834 61.482003 - H22 19.866271 11.506692 61.457888 - C1 50.424240 2.165264 4.144155 - C2 51.118136 2.597830 3.083817 - H11 49.739110 2.740029 4.643402 - H12 50.524074 1.225635 4.539293 - H21 51.018302 3.537459 2.688679 - H22 51.803265 2.023065 2.584570 - C1 69.502684 36.682180 15.542915 - C2 70.510550 36.378868 14.715189 - H11 68.606679 37.063658 15.225656 - H12 69.548565 36.556544 16.558353 - H21 70.464670 36.504504 13.699751 - H22 71.406555 35.997391 15.032448 - C1 63.290190 42.633189 15.920572 - C2 63.657324 41.430907 15.459430 - H11 63.819808 43.491766 15.743500 - H12 62.450898 42.788725 16.486611 - H21 64.496616 41.275370 14.893390 - H22 63.127707 40.572330 15.636501 - C1 51.014039 43.520922 29.546351 - C2 51.721815 42.741456 30.373640 - H11 51.246058 43.652102 28.557431 - H12 50.185018 44.047214 29.837460 - H21 52.550836 42.215165 30.082531 - H22 51.489796 42.610276 31.362560 - C1 21.041209 33.203742 56.448080 - C2 20.018646 33.390439 57.292136 - H11 21.505740 33.966278 55.946329 - H12 21.439201 32.283731 56.237879 - H21 19.620655 34.310451 57.502338 - H22 19.554115 32.627903 57.793888 - C1 19.380903 57.909273 60.136394 - C2 18.507842 56.895938 60.198342 - H11 20.339380 57.808490 59.789740 - H12 19.158845 58.864795 60.430795 - H21 18.729900 55.940416 59.903941 - H22 17.549365 56.996721 60.544995 - C1 69.943496 73.076888 53.702677 - C2 70.336463 72.141689 54.576692 - H11 70.543548 73.846082 53.390775 - H12 69.011982 73.096524 53.277355 - H21 71.267977 72.122052 55.002014 - H22 69.736411 71.372495 54.888594 - C1 53.216166 34.782224 61.298469 - C2 52.832439 34.524767 62.555207 - H11 54.194493 34.781481 60.995353 - H12 52.561509 35.000129 60.541538 - H21 53.487097 34.306861 63.312139 - H22 51.854112 34.525510 62.858323 - C1 37.787302 28.010773 79.082839 - C2 39.036254 28.109043 78.610206 - H11 37.327390 27.117487 79.281648 - H12 37.193735 28.821168 79.282692 - H21 39.629821 27.298648 78.410353 - H22 39.496167 29.002329 78.411398 - C1 57.917058 25.635725 48.236420 - C2 58.654068 24.999341 49.155524 - H11 56.959578 25.958090 48.404698 - H12 58.252876 25.850142 47.292887 - H21 58.318251 24.784924 50.099058 - H22 59.611548 24.676976 48.987247 - C1 48.704501 39.022829 79.368761 - C2 48.146767 39.263710 78.175518 - H11 48.670604 38.111147 79.834261 - H12 49.208841 39.731331 79.909751 - H21 47.642426 38.555209 77.634528 - H22 48.180664 40.175392 77.710018 - C1 49.290389 30.217190 60.388264 - C2 49.629489 31.508662 60.288103 - H11 48.386460 29.845304 60.082294 - H12 49.908290 29.499731 60.778719 - H21 49.011589 32.226121 59.897648 - H22 50.533418 31.880547 60.594072 - C1 70.285207 40.468345 63.514615 - C2 69.451519 39.423750 63.596504 - H11 69.973795 41.443456 63.549032 - H12 71.299829 40.374340 63.411125 - H21 68.436897 39.517755 63.699994 - H22 69.762931 38.448639 63.562087 - C1 74.639200 8.945741 65.383745 - C2 74.083871 8.050095 64.557700 - H11 75.439088 9.531374 65.126417 - H12 74.307728 9.115576 66.337833 - H21 74.415344 7.880259 63.603611 - H22 73.283984 7.464462 64.815028 - C1 39.172540 71.787133 27.530358 - C2 38.962281 73.109074 27.495972 - H11 38.439875 71.093963 27.352253 - H12 40.082557 71.365257 27.737466 - H21 38.052264 73.530950 27.288863 - H22 39.694946 73.802244 27.674077 - C1 65.444930 70.845785 18.893696 - C2 64.680569 70.650896 17.811711 - H11 65.752408 70.089077 19.511639 - H12 65.782184 71.766880 19.188396 - H21 64.343315 69.729802 17.517010 - H22 64.373091 71.407604 17.193767 - C1 71.315072 36.001969 8.560061 - C2 70.304030 35.509365 7.833388 - H11 72.136503 35.452946 8.829930 - H12 71.346447 36.966500 8.903134 - H21 70.272655 34.544833 7.490315 - H22 69.482599 36.058388 7.563519 - C1 54.191566 63.992227 58.039470 - C2 53.632368 65.208827 58.049583 - H11 53.651049 63.122259 58.038625 - H12 55.203761 63.836004 58.031784 - H21 52.620173 65.365050 58.057269 - H22 54.172885 66.078795 58.050428 - C1 21.609595 5.135661 55.089620 - C2 22.533981 6.060397 55.378228 - H11 21.510842 4.255922 55.604702 - H12 20.928637 5.235394 54.331099 - H21 23.214939 5.960664 56.136748 - H22 22.632735 6.940137 54.863145 - C1 26.879519 23.479073 55.696825 - C2 28.211869 23.566739 55.596432 - H11 26.250395 24.278425 55.577480 - H12 26.384818 22.605776 55.900851 - H21 28.706570 24.440036 55.392406 - H22 28.840993 22.767387 55.715778 - C1 62.158924 30.644098 72.300606 - C2 62.692496 31.260098 71.238172 - H11 61.873130 29.660573 72.298548 - H12 61.994654 31.108033 73.198817 - H21 62.856766 30.796162 70.339961 - H22 62.978290 32.243623 71.240230 - C1 34.188367 42.393096 23.904692 - C2 35.516091 42.311539 23.751663 - H11 33.656449 43.257919 23.769975 - H12 33.600361 41.597065 24.168489 - H21 36.104096 43.107570 23.487866 - H22 36.048008 41.446716 23.886380 - C1 13.879265 36.414981 75.272748 - C2 14.490672 36.171191 76.438796 - H11 12.892360 36.678130 75.196763 - H12 14.350455 36.357468 74.365182 - H21 14.019482 36.228704 77.346362 - H22 15.477578 35.908042 76.514781 - C1 44.333608 42.745532 32.963104 - C2 44.076743 42.033211 31.858777 - H11 45.280528 42.958100 33.290460 - H12 43.603353 43.133802 33.567238 - H21 44.806998 41.644941 31.254643 - H22 43.129823 41.820643 31.531421 - C1 75.807431 43.681223 40.332840 - C2 77.077645 43.265414 40.413954 - H11 75.523624 44.538495 39.849578 - H12 75.019823 43.174681 40.747683 - H21 77.865252 43.771955 39.999111 - H22 77.361452 42.408142 40.897216 - C1 36.461650 32.287602 26.835698 - C2 36.105596 33.336254 27.588342 - H11 36.493989 31.325833 27.186354 - H12 36.729639 32.364841 25.850193 - H21 35.837607 33.259015 28.573847 - H22 36.073257 34.298023 27.237686 - C1 75.437961 4.371036 70.982983 - C2 75.130503 5.594304 70.533531 - H11 75.172120 3.508321 70.499191 - H12 75.963140 4.201937 71.845883 - H21 74.605325 5.763404 69.670631 - H22 75.396344 6.457019 71.017323 - C1 34.736383 32.471107 61.860615 - C2 34.821355 33.435200 62.785939 - H11 35.097807 31.522737 61.998350 - H12 34.303285 32.606273 60.942377 - H21 35.254452 33.300034 63.704177 - H22 34.459930 34.383570 62.648204 - C1 68.248696 55.181995 56.218730 - C2 68.784952 54.133299 55.581873 - H11 67.581696 55.093055 56.990872 - H12 68.463370 56.155501 55.983770 - H21 68.570279 53.159793 55.816832 - H22 69.451953 54.222239 54.809730 - C1 48.511144 28.944432 68.606003 - C2 49.283761 28.207780 69.414291 - H11 47.677799 28.580112 68.135035 - H12 48.692795 29.930111 68.395188 - H21 49.102110 27.222100 69.625106 - H22 50.117106 28.572100 69.885259 - C1 4.556463 34.366964 31.086230 - C2 5.876827 34.198783 30.940365 - H11 4.023215 33.991611 31.876015 - H12 3.975997 34.884176 30.419481 - H21 6.457293 33.681571 31.607114 - H22 6.410075 34.574136 30.150580 - C1 41.710507 53.347212 43.580312 - C2 42.113206 54.581297 43.908620 - H11 42.002082 52.505061 44.085059 - H12 41.079257 53.148423 42.798640 - H21 42.744456 54.780086 44.690293 - H22 41.821631 55.423448 43.403874 - C1 19.790783 55.013910 20.328197 - C2 19.749862 54.158503 21.357530 - H11 18.993747 55.588771 20.039630 - H12 20.622337 55.160576 19.748532 - H21 18.918308 54.011837 21.937195 - H22 20.546898 53.583642 21.646097 - C1 8.143656 42.683712 21.395637 - C2 7.904280 41.425572 21.004863 - H11 7.868391 43.506262 20.850986 - H12 8.620832 42.922392 22.269901 - H21 7.427104 41.186892 20.130598 - H22 8.179545 40.603022 21.549514 - C1 9.076078 43.978357 59.924781 - C2 9.312663 45.122264 60.579323 - H11 8.367832 43.297774 60.214950 - H12 9.584765 43.694066 59.082510 - H21 8.803975 45.406555 61.421594 - H22 10.020908 45.802847 60.289154 - C1 31.249523 75.052516 20.231411 - C2 31.106461 76.226093 20.860038 - H11 32.144117 74.560344 20.150962 - H12 30.475600 74.554787 19.781619 - H21 31.880384 76.723822 21.309830 - H22 30.211867 76.718265 20.940487 - C1 31.940010 12.491378 39.160561 - C2 32.143367 13.201051 38.043453 - H11 31.078081 11.971730 39.350423 - H12 32.630410 12.412423 39.912970 - H21 31.452968 13.280006 37.291045 - H22 33.005297 13.720700 37.853592 - C1 46.972771 51.543538 54.957717 - C2 46.844195 50.581632 54.035153 - H11 47.793218 52.152582 55.027981 - H12 46.260778 51.745854 55.665628 - H21 47.556188 50.379316 53.327242 - H22 46.023748 49.972588 53.964889 - C1 65.969573 7.657589 41.010763 - C2 66.656346 7.452924 39.879668 - H11 65.724543 8.587900 41.362169 - H12 65.635316 6.899912 41.613425 - H21 66.990603 8.210601 39.277006 - H22 66.901376 6.522614 39.528262 - C1 55.336302 23.513249 17.058916 - C2 56.662450 23.421190 17.219469 - H11 54.894492 23.895307 16.217584 - H12 54.659519 23.208842 17.764823 - H21 57.339234 23.725597 16.513563 - H22 57.104260 23.039132 18.060801 - C1 36.704235 71.388396 71.225248 - C2 37.607597 70.654065 71.886773 - H11 36.837072 71.715379 70.263770 - H12 35.809420 71.680814 71.628735 - H21 38.502412 70.361647 71.483286 - H22 37.474759 70.327081 72.848251 - C1 75.533482 46.415410 48.760132 - C2 74.283642 45.935057 48.769209 - H11 76.050938 46.659252 49.609711 - H12 76.070254 46.576742 47.902898 - H21 73.746870 45.773726 49.626444 - H22 73.766186 45.691216 47.919630 - C1 54.786475 15.518643 62.020361 - C2 53.702166 14.733077 62.011445 - H11 55.745099 15.158028 62.020090 - H12 54.742456 16.541876 62.028152 - H21 53.746185 13.709844 62.003653 - H22 52.743541 15.093692 62.011715 - C1 6.297111 63.847009 32.798995 - C2 5.501701 63.847905 33.876141 - H11 6.312061 64.602314 32.107406 - H12 6.953083 63.090948 32.582021 - H21 4.845729 64.603965 34.093114 - H22 5.486751 63.092600 34.567729 - C1 62.019414 36.410072 52.321586 - C2 61.921326 37.744923 52.283207 - H11 61.209686 35.785845 52.382293 - H12 62.911877 35.908365 52.293252 - H21 61.028863 38.246630 52.311541 - H22 62.731054 38.369150 52.222500 - C1 18.418230 12.239910 47.031087 - C2 19.309493 12.986024 46.366342 - H11 17.844099 12.597496 47.800184 - H12 18.240589 11.252985 46.822697 - H21 19.487134 13.972949 46.574732 - H22 19.883624 12.628438 45.597245 - C1 6.851760 43.192701 43.853277 - C2 6.657568 44.004696 42.806436 - H11 7.243749 42.249999 43.771665 - H12 6.623569 43.450493 44.817889 - H21 6.885758 43.746904 41.841824 - H22 6.265579 44.947398 42.888048 - C1 9.924466 47.871793 46.926570 - C2 9.131751 48.344163 47.896823 - H11 9.717285 47.023845 46.390786 - H12 10.800294 48.321301 46.643955 - H21 8.255923 47.894655 48.179438 - H22 9.338932 49.192111 48.432607 - C1 70.293803 20.435201 36.006011 - C2 71.600713 20.322409 35.737336 - H11 69.579831 19.819402 35.605963 - H12 69.905409 21.146140 36.632685 - H21 71.989107 19.611470 35.110662 - H22 72.314685 20.938209 36.137385 - C1 60.627380 72.544908 66.536898 - C2 61.434029 71.511158 66.265607 - H11 60.947547 73.408775 66.984370 - H12 59.626813 72.553001 66.318257 - H21 62.434596 71.503066 66.484248 - H22 61.113862 70.647291 65.818135 - C1 72.707987 20.069413 78.398098 - C2 72.425227 20.873574 79.430712 - H11 73.641169 19.989441 77.983636 - H12 72.013309 19.471082 77.941559 - H21 73.119904 21.471905 79.887251 - H22 71.492044 20.953546 79.845174 - C1 72.426183 34.041616 74.908482 - C2 72.565284 34.863666 75.956243 - H11 71.732900 33.288725 74.869537 - H12 73.002137 34.101115 74.063650 - H21 71.989330 34.804168 76.801075 - H22 73.258568 35.616558 75.995188 - C1 45.744062 6.374741 34.180465 - C2 45.256451 6.813170 35.347914 - H11 46.490595 6.850927 33.665743 - H12 45.408825 5.528744 33.710456 - H21 45.591688 7.659167 35.817923 - H22 44.509918 6.336984 35.862636 - C1 59.376459 64.619177 32.610172 - C2 59.060510 63.320204 32.686106 - H11 58.709524 65.374293 32.794568 - H12 60.309894 64.959733 32.361727 - H21 58.127075 62.979649 32.934551 - H22 59.727444 62.565088 32.501710 - C1 69.738652 21.177781 56.714948 - C2 68.513696 20.693270 56.474840 - H11 70.244623 21.782963 56.061686 - H12 70.265921 20.981279 57.570739 - H21 67.986427 20.889772 55.619049 - H22 68.007725 20.088088 57.128102 - C1 65.365438 56.864613 2.461825 - C2 64.032599 56.992904 2.462764 - H11 65.845691 55.959980 2.462252 - H12 66.009423 57.661033 2.460604 - H21 63.388614 56.196483 2.463985 - H22 63.552346 57.897537 2.462337 - C1 12.824370 17.163565 22.149983 - C2 11.863155 17.986843 21.712718 - H11 12.635988 16.251345 22.575861 - H12 13.823528 17.381358 22.092936 - H21 10.863998 17.769050 21.769765 - H22 12.051537 18.899062 21.286840 - C1 31.582065 25.069299 57.525882 - C2 30.433862 25.663623 57.874205 - H11 32.248339 25.473665 56.861375 - H12 31.884290 24.163625 57.896583 - H21 30.131637 26.569297 57.503504 - H22 29.767588 25.259256 58.538712 - C1 14.805579 39.218967 22.159828 - C2 14.053961 40.322004 22.266126 - H11 15.605464 39.139663 21.525084 - H12 14.639678 38.367870 22.704909 - H21 14.219862 41.173102 21.721044 - H22 13.254076 40.401308 22.900869 - C1 26.688171 52.639484 35.523273 - C2 26.084610 52.414977 34.349292 - H11 27.653431 52.362134 35.724154 - H12 26.232009 53.106205 36.312635 - H21 26.540772 51.948256 33.559931 - H22 25.119350 52.692328 34.148412 - C1 55.610491 17.028389 57.811480 - C2 54.538325 16.226281 57.813793 - H11 56.562635 16.697858 57.629342 - H12 55.562709 18.035490 57.991668 - H21 54.586108 15.219180 57.633605 - H22 53.586181 16.556812 57.995931 - C1 41.380111 57.320149 74.764966 - C2 41.115191 56.376565 73.852613 - H11 40.680011 57.689788 75.414760 - H12 42.303668 57.746414 74.884734 - H21 40.191634 55.950300 73.732845 - H22 41.815291 56.006926 73.202820 - C1 71.480990 76.707299 66.210683 - C2 70.832050 75.536373 66.183674 - H11 72.499987 76.789767 66.148647 - H12 71.009369 77.612497 66.295501 - H21 71.303672 74.631176 66.098856 - H22 69.813054 75.453905 66.245710 - C1 59.265586 33.360837 4.782339 - C2 58.910264 33.642294 6.042279 - H11 60.144779 32.898126 4.533497 - H12 58.686105 33.586142 3.968433 - H21 59.489745 33.416990 6.856185 - H22 58.031071 34.105005 6.291121 - C1 43.268413 7.036586 17.767022 - C2 44.283133 7.909535 17.801991 - H11 42.282959 7.315538 17.775389 - H12 43.397960 6.021309 17.729159 - H21 44.153586 8.924813 17.839854 - H22 45.268587 7.630583 17.793624 - C1 14.303342 27.294886 78.058828 - C2 14.521918 25.976940 78.149183 - H11 13.930112 27.749233 77.220214 - H12 14.492205 27.952215 78.821228 - H21 14.333055 25.319612 77.386783 - H22 14.895148 25.522594 78.987796 - C1 56.503415 56.687620 20.535795 - C2 57.095322 57.887329 20.478662 - H11 56.683148 55.936620 19.862965 - H12 55.824416 56.426675 21.256815 - H21 57.774322 58.148274 19.757641 - H22 56.915590 58.638329 21.151491 - C1 26.325906 49.428751 6.752187 - C2 27.180578 49.773921 7.723431 - H11 25.560819 50.030285 6.433123 - H12 26.370084 48.536068 6.252018 - H21 27.136400 50.666603 8.223601 - H22 27.945665 49.172386 8.042495 - C1 68.356046 43.034127 49.281166 - C2 67.417903 42.154275 49.653551 - H11 69.243631 42.763629 48.847545 - H12 68.259775 44.046773 49.400684 - H21 67.514174 41.141630 49.534032 - H22 66.530318 42.424774 50.087171 - C1 58.750514 42.571025 9.951302 - C2 57.824206 41.901750 9.253487 - H11 58.536366 43.132401 10.780761 - H12 59.745995 42.574176 9.710444 - H21 56.828726 41.898599 9.494345 - H22 58.038354 41.340375 8.424028 - C1 78.096825 53.647615 56.170255 - C2 79.364665 53.762964 56.585223 - H11 77.653085 54.304099 55.521312 - H12 77.471154 52.893834 56.469178 - H21 79.990336 54.516745 56.286301 - H22 79.808405 53.106480 57.234166 - C1 75.443737 59.804447 59.852465 - C2 76.241925 59.946597 58.786815 - H11 74.496978 59.417114 59.801234 - H12 75.717232 60.071878 60.802563 - H21 75.968430 59.679166 57.836718 - H22 77.188684 60.333930 58.838047 - C1 72.964247 59.764211 68.198770 - C2 73.150980 60.805344 67.377738 - H11 73.302131 58.818540 67.997415 - H12 72.468856 59.831697 69.092659 - H21 73.646372 60.737859 66.483849 - H22 72.813096 61.751015 67.579093 - C1 3.780965 73.674108 18.276575 - C2 4.564058 72.615775 18.032407 - H11 2.868422 73.607194 18.736782 - H12 4.032977 74.633717 18.022321 - H21 4.312045 71.656167 18.286661 - H22 5.476601 72.682689 17.572200 - C1 51.326576 58.862193 60.033663 - C2 51.741900 57.749348 60.651726 - H11 50.393992 58.965574 59.623051 - H12 51.908839 59.697487 59.922945 - H21 51.159637 56.914054 60.762445 - H22 52.674484 57.645967 61.062339 - C1 70.918299 76.144497 3.411404 - C2 70.194075 75.217220 4.050605 - H11 70.536809 77.041836 3.097953 - H12 71.910665 76.029307 3.185694 - H21 69.201709 75.332410 4.276315 - H22 70.575565 74.319881 4.364056 - C1 23.286637 78.333899 45.532595 - C2 22.519205 78.753421 44.518706 - H11 22.950452 78.244662 46.495933 - H12 24.270143 78.069274 45.424463 - H21 21.535699 79.018046 44.626838 - H22 22.855390 78.842659 43.555368 - C1 54.053727 10.327201 40.973268 - C2 52.881685 10.416903 40.332025 - H11 54.450157 11.086960 41.534172 - H12 54.645903 9.491779 40.953246 - H21 52.289509 11.252325 40.352046 - H22 52.485256 9.657144 39.771121 - C1 55.723353 79.416682 76.098682 - C2 55.264541 79.365550 74.841781 - H11 56.539882 79.967357 76.379822 - H12 55.293827 78.909136 76.877725 - H21 55.694067 79.873096 74.062738 - H22 54.448012 78.814874 74.560641 - C1 14.375622 12.614939 44.307875 - C2 14.258224 11.281096 44.308595 - H11 15.131610 13.115559 44.784178 - H12 13.718656 13.239404 43.830964 - H21 14.915190 10.656631 44.785506 - H22 13.502236 10.780476 43.832292 - C1 20.301209 50.147413 12.467328 - C2 20.444032 48.967084 13.083238 - H11 20.701901 50.356994 11.548347 - H12 19.780047 50.933429 12.866794 - H21 20.965193 48.181068 12.683772 - H22 20.043339 48.757503 14.002219 - C1 22.305273 2.647366 41.472460 - C2 23.072121 3.515715 42.143903 - H11 22.673695 1.980522 40.787925 - H12 21.290023 2.581764 41.590640 - H21 24.087371 3.581316 42.025723 - H22 22.703699 4.182558 42.828439 - C1 53.544893 76.514586 76.075925 - C2 54.824801 76.127304 76.144988 - H11 52.822480 75.990069 75.573925 - H12 53.187716 77.365772 76.519672 - H21 55.181978 75.276118 75.701241 - H22 55.547215 76.651821 76.646988 - C1 50.682521 64.403223 74.198805 - C2 51.993393 64.651164 74.084521 - H11 50.303883 63.537608 74.594214 - H12 49.955450 65.059702 73.899793 - H21 52.720463 63.994685 74.383532 - H22 52.372031 65.516779 73.689112 - C1 30.077840 22.246797 59.754006 - C2 30.599371 21.013943 59.785634 - H11 29.071151 22.434702 59.770519 - H12 30.644623 23.098791 59.710815 - H21 30.032588 20.161949 59.828825 - H22 31.606060 20.826038 59.769120 - C1 9.783127 13.436311 17.658675 - C2 10.498487 12.305336 17.613106 - H11 8.759840 13.459141 17.621725 - H12 10.203015 14.367447 17.734060 - H21 10.078600 11.374200 17.537720 - H22 11.521775 12.282506 17.650055 - C1 9.353180 56.897278 35.092399 - C2 10.070813 57.602344 34.208767 - H11 8.577974 56.282372 34.827916 - H12 9.523068 56.917467 36.102218 - H21 9.900925 57.582154 33.198948 - H22 10.846018 58.217250 34.473251 - C1 8.597927 16.386744 38.202692 - C2 9.843071 16.711715 37.832650 - H11 8.370232 15.546188 38.741788 - H12 7.775353 16.953190 37.975721 - H21 10.665645 16.145269 38.059621 - H22 10.070765 17.552271 37.293554 - C1 71.235390 48.768090 39.194293 - C2 72.148338 47.934918 38.679249 - H11 71.066065 48.868802 40.199375 - H12 70.634651 49.370153 38.623646 - H21 72.749076 47.332856 39.249897 - H22 72.317663 47.834206 37.674167 - C1 1.707082 14.980152 40.607648 - C2 1.193022 13.756774 40.428735 - H11 1.153533 15.839737 40.546815 - H12 2.694236 15.152475 40.819393 - H21 0.205868 13.584452 40.216990 - H22 1.746571 12.897189 40.489568 - C1 41.744490 72.977878 22.255746 - C2 40.597602 73.580207 22.594522 - H11 42.530085 72.855218 22.901345 - H12 41.926284 72.592478 21.324391 - H21 40.415809 73.965607 23.525877 - H22 39.812008 73.702866 21.948923 - C1 4.018437 61.583014 75.997459 - C2 5.213520 61.683915 76.592872 - H11 3.634021 60.700068 75.648698 - H12 3.394812 62.380851 75.843995 - H21 5.837145 60.886078 76.746337 - H22 5.597936 62.566861 76.941633 - C1 77.185779 47.435685 70.227115 - C2 78.134261 47.947743 71.021533 - H11 76.548026 46.688935 70.518044 - H12 77.023496 47.750520 69.266101 - H21 78.296544 47.632908 71.982547 - H22 78.772013 48.694493 70.730603 - C1 67.886928 53.565391 18.883431 - C2 68.250619 54.777472 18.445813 - H11 66.914888 53.298940 19.065493 - H12 68.552197 52.809463 19.070495 - H21 67.585349 55.533400 18.258749 - H22 69.222659 55.043924 18.263751 - C1 36.745375 30.126906 68.613282 - C2 37.959645 30.538107 68.226781 - H11 35.877164 30.598983 68.344286 - H12 36.589359 29.307986 69.208288 - H21 38.115660 31.357027 67.631775 - H22 38.827855 30.066031 68.495777 - C1 30.031294 14.147621 30.810674 - C2 31.011016 13.242710 30.691500 - H11 30.193215 15.158945 30.807616 - H12 29.042987 13.899581 30.914255 - H21 31.999323 13.490750 30.587919 - H22 30.849095 12.231386 30.694558 - C1 16.794125 67.795458 57.969397 - C2 16.222307 67.996273 56.775404 - H11 16.440392 68.201833 58.840452 - H12 17.630181 67.219698 58.105464 - H21 15.386252 68.572034 56.639337 - H22 16.576040 67.589898 55.904350 - C1 66.450388 22.180511 61.877453 - C2 67.181728 23.253402 61.550390 - H11 65.528541 22.238992 62.319925 - H12 66.755357 21.217058 61.710855 - H21 66.876758 24.216855 61.716988 - H22 68.103575 23.194921 61.107918 - C1 3.895195 25.075174 62.467106 - C2 3.219485 26.222662 62.607133 - H11 3.446251 24.175824 62.270582 - H12 4.914095 25.006629 62.545518 - H21 2.200585 26.291207 62.528722 - H22 3.668429 27.122013 62.803657 - C1 50.640164 12.762978 39.560173 - C2 50.888838 14.068377 39.395813 - H11 50.211541 12.371627 40.404051 - H12 50.859034 12.053236 38.854930 - H21 50.669968 14.778119 40.101055 - H22 51.317461 14.459728 38.551934 - C1 55.589764 48.094060 21.756450 - C2 54.634165 47.163254 21.640905 - H11 55.395196 49.096741 21.832468 - H12 56.590371 47.876506 21.777894 - H21 53.633558 47.380808 21.619462 - H22 54.828732 46.160573 21.564887 - C1 57.459520 34.282991 45.843543 - C2 56.846495 33.099790 45.974526 - H11 58.474262 34.386002 45.750311 - H12 56.961859 35.178000 45.826291 - H21 57.344156 32.204782 45.991779 - H22 55.831754 32.996779 46.067758 - C1 10.253400 51.913840 49.969905 - C2 11.199522 51.376845 49.189258 - H11 9.629771 51.359599 50.563965 - H12 10.078985 52.921032 50.034314 - H21 11.373938 50.369654 49.124849 - H22 11.823152 51.931086 48.595198 - C1 3.382905 33.011196 18.270560 - C2 2.236200 32.320097 18.289825 - H11 4.291950 32.603627 18.508316 - H12 3.441095 34.001700 18.016555 - H21 2.178010 31.329593 18.543831 - H22 1.327155 32.727666 18.052069 - C1 11.638102 9.528396 43.030297 - C2 11.889634 10.049488 41.822773 - H11 11.124937 10.025530 43.764139 - H12 11.939101 8.591725 43.314992 - H21 11.588635 10.986158 41.538078 - H22 12.402799 9.552353 41.088932 - C1 44.281259 47.686892 11.628774 - C2 43.874065 47.967718 10.384486 - H11 43.684031 47.241034 12.331293 - H12 45.221952 47.895876 11.975799 - H21 42.933372 47.758734 10.037460 - H22 44.471293 48.413575 9.681967 - C1 25.508582 3.850226 26.739930 - C2 25.751064 3.230802 25.577847 - H11 25.178711 3.365908 27.579944 - H12 25.633923 4.857023 26.880122 - H21 25.625724 2.224005 25.437655 - H22 26.080936 3.715121 24.737832 - C1 78.839274 73.496762 25.790325 - C2 79.016321 72.652886 24.765898 - H11 78.037790 73.452428 26.426455 - H12 79.491421 74.252897 26.018289 - H21 78.364174 71.896751 24.537934 - H22 79.817805 72.697220 24.129768 - C1 59.793133 12.974603 29.277873 - C2 58.655937 12.742922 28.610018 - H11 60.567354 12.305668 29.323833 - H12 59.978127 13.838959 29.795241 - H21 58.470943 11.878566 28.092650 - H22 57.881717 13.411857 28.564057 - C1 63.810243 30.481974 61.953660 - C2 63.837353 31.757129 62.361295 - H11 62.945121 29.970349 61.756666 - H12 64.652499 29.918018 61.806819 - H21 62.995097 32.321085 62.508137 - H22 64.702475 32.268754 62.558289 - C1 66.278987 15.977907 70.856468 - C2 65.249655 16.505776 71.530821 - H11 67.243303 15.985056 71.201498 - H12 66.182902 15.525506 69.942627 - H21 65.345740 16.958177 72.444661 - H22 64.285338 16.498627 71.185790 - C1 44.783442 17.083909 21.393342 - C2 45.177943 15.853094 21.743177 - H11 45.112547 17.564258 20.550752 - H12 44.121580 17.641741 21.940850 - H21 45.839805 15.295262 21.195669 - H22 44.848837 15.372745 22.585767 - C1 5.527036 30.262819 7.175848 - C2 6.553646 30.165252 8.029940 - H11 5.449998 30.998190 6.467118 - H12 4.738139 29.609743 7.164158 - H21 7.342544 30.818327 8.041630 - H22 6.630684 29.429880 8.738670 - C1 11.620715 29.633348 67.431599 - C2 10.575185 28.855358 67.124159 - H11 11.540881 30.635779 67.625924 - H12 12.582444 29.287144 67.496596 - H21 9.613456 29.201561 67.059161 - H22 10.655019 27.852926 66.929834 - C1 31.259990 34.997736 48.465829 - C2 30.166825 35.770005 48.504718 - H11 31.227922 33.974230 48.445546 - H12 32.214131 35.369840 48.453309 - H21 29.212684 35.397902 48.517237 - H22 30.198893 36.793511 48.525000 - C1 75.069988 27.538186 68.426131 - C2 75.965497 26.718829 68.991498 - H11 74.121478 27.248166 68.170745 - H12 75.263145 28.519325 68.204635 - H21 75.772340 25.737690 69.212994 - H22 76.914006 27.008848 69.246884 - C1 1.460434 47.828474 69.217470 - C2 1.750062 49.037641 69.714412 - H11 1.310775 47.648778 68.220316 - H12 1.365795 46.988249 69.795457 - H21 1.844701 49.877866 69.136425 - H22 1.899721 49.217337 70.711565 - C1 30.970161 67.933396 13.612688 - C2 32.129504 68.563539 13.385175 - H11 30.467278 67.400302 12.897200 - H12 30.495147 67.934969 14.520082 - H21 32.604518 68.561965 12.477781 - H22 32.632387 69.096633 14.100664 - C1 7.301989 64.177370 56.561084 - C2 7.861392 64.085861 57.774185 - H11 6.853283 65.028012 56.208841 - H12 7.278844 63.403916 55.890087 - H21 7.884536 64.859315 58.445182 - H22 8.310098 63.235219 58.126428 - C1 16.547675 17.143252 78.402737 - C2 17.659406 17.889022 78.431093 - H11 15.640847 17.467908 78.750968 - H12 16.516770 16.189547 78.030588 - H21 17.690312 18.842727 78.803242 - H22 18.566234 17.564367 78.082862 - C1 37.215973 76.096868 66.794271 - C2 37.228767 76.305839 68.116802 - H11 36.827323 75.254990 66.359305 - H12 37.593832 76.762482 66.113694 - H21 36.850908 75.640225 68.797379 - H22 37.617417 77.147717 68.551768 - C1 33.651436 7.550502 38.099534 - C2 33.290583 8.823148 37.891983 - H11 33.678080 6.843171 37.359279 - H12 33.929168 7.184368 39.014856 - H21 33.012851 9.189282 36.976660 - H22 33.263938 9.530479 38.632237 - C1 61.440229 46.076559 79.999705 - C2 61.697127 44.762434 79.999615 - H11 60.493299 46.466850 79.999735 - H12 62.170467 46.794720 79.999751 - H21 60.966888 44.044273 79.999569 - H22 62.644057 44.372143 79.999584 - C1 21.123083 38.113446 56.826592 - C2 21.442727 36.818106 56.939918 - H11 20.956757 38.577615 55.928880 - H12 21.019791 38.741885 57.628714 - H21 21.546019 36.189668 56.137796 - H22 21.609053 36.353938 57.837630 - C1 10.836828 5.388075 17.438268 - C2 11.023542 6.711205 17.524213 - H11 9.912259 4.950352 17.387532 - H12 11.603905 4.709752 17.416511 - H21 10.256465 7.389529 17.545970 - H22 11.948111 7.148929 17.574949 - C1 73.674495 27.881726 23.301971 - C2 73.411565 26.609048 22.979359 - H11 74.615930 28.229630 23.506099 - H12 72.954841 28.607314 23.369963 - H21 74.131219 25.883459 22.911367 - H22 72.470130 26.261144 22.775231 - C1 64.554761 53.384535 30.416963 - C2 63.427075 52.970025 29.825840 - H11 64.574942 54.073558 31.174489 - H12 65.485772 53.045149 30.158045 - H21 62.496064 53.309412 30.084759 - H22 63.406893 52.281003 29.068315 - C1 8.789058 56.838742 18.849630 - C2 10.071176 56.907104 18.469603 - H11 8.079493 56.296660 18.347963 - H12 8.417167 57.323160 19.671847 - H21 10.443066 56.422686 17.647387 - H22 10.780740 57.449186 18.971270 - C1 18.936105 21.700420 39.050863 - C2 18.449272 20.559983 39.556152 - H11 18.428477 22.589718 39.072440 - H12 19.854373 21.773070 38.603079 - H21 17.531005 20.487333 40.003936 - H22 18.956901 19.670684 39.534575 - C1 75.369273 27.303807 47.018527 - C2 76.481183 28.036478 47.159135 - H11 75.349972 26.283752 47.108628 - H12 74.450688 27.705862 46.809824 - H21 77.399768 27.634423 47.367838 - H22 76.500484 29.056533 47.069034 - C1 76.424442 67.348977 53.571538 - C2 76.903514 68.583509 53.373189 - H11 76.559536 66.823631 54.440310 - H12 75.885255 66.833007 52.870071 - H21 77.442701 69.099479 54.074656 - H22 76.768420 69.108854 52.504417 - C1 12.410429 17.367652 65.229367 - C2 11.490397 16.412748 65.415428 - H11 13.416784 17.181826 65.187863 - H12 12.180114 18.358930 65.113930 - H21 11.720712 15.421469 65.530865 - H22 10.484042 16.598573 65.456932 - C1 40.437803 28.197151 43.088515 - C2 39.504808 27.281927 43.379728 - H11 40.280512 29.206638 43.160624 - H12 41.382067 27.959648 42.770771 - H21 38.560544 27.519431 43.697473 - H22 39.662098 26.272440 43.307619 - C1 50.583752 9.384702 57.537620 - C2 49.909086 10.319485 58.218742 - H11 51.374615 9.595276 56.921830 - H12 50.361963 8.385647 57.578890 - H21 50.130874 11.318540 58.177472 - H22 49.118222 10.108911 58.834533 - C1 35.297249 27.058100 24.425475 - C2 35.379700 27.628456 23.216832 - H11 35.615339 27.511759 25.286879 - H12 34.909612 26.123352 24.583550 - H21 35.767337 28.563203 23.058757 - H22 35.061609 27.174797 22.355428 - C1 9.057954 59.812220 30.878483 - C2 9.952214 60.805169 30.963763 - H11 8.214943 59.760162 31.457815 - H12 9.146665 59.026735 30.227216 - H21 9.863503 61.590653 31.615030 - H22 10.795225 60.857227 30.384430 - C1 64.264910 45.131375 37.444382 - C2 62.940588 45.313512 37.521311 - H11 64.788392 45.157701 36.564452 - H12 64.858481 44.951418 38.259424 - H21 62.347017 45.493469 36.706269 - H22 62.417106 45.287186 38.401241 - C1 73.238788 71.098449 75.867721 - C2 73.942590 70.051949 75.417808 - H11 72.542555 71.031123 76.615873 - H12 73.341370 72.048488 75.499067 - H21 73.840007 69.101910 75.786462 - H22 74.638822 70.119276 74.669656 - C1 22.247762 21.166930 39.876861 - C2 22.365440 19.846903 39.685542 - H11 23.005353 21.832992 39.699601 - H12 21.390912 21.614297 40.215497 - H21 23.222290 19.399536 39.346906 - H22 21.607849 19.180840 39.862801 - C1 70.412368 22.135464 62.932053 - C2 70.890249 23.384374 62.862939 - H11 69.455954 21.912045 63.222497 - H12 70.965696 21.305440 62.699905 - H21 70.336921 24.214398 63.095087 - H22 71.846663 23.607793 62.572495 - C1 33.850059 52.236067 2.683994 - C2 34.994545 51.657842 3.069647 - H11 33.662953 53.238330 2.781278 - H12 33.071802 51.721531 2.261416 - H21 35.772803 52.172378 3.492225 - H22 35.181651 50.655579 2.972363 - C1 69.400443 28.996292 46.933132 - C2 70.269746 28.195635 46.303701 - H11 69.437272 29.190691 47.938048 - H12 68.630366 29.477240 46.459134 - H21 71.039823 27.714687 46.777698 - H22 70.232917 28.001237 45.298785 - C1 43.138653 26.844237 52.190202 - C2 42.734952 28.083276 52.497983 - H11 44.094740 26.508484 52.339101 - H12 42.523083 26.134872 51.781693 - H21 43.350522 28.792640 52.906492 - H22 41.778865 28.419029 52.349084 - C1 9.371917 24.191934 26.600410 - C2 8.199979 24.838715 26.566407 - H11 10.203331 24.554326 27.076253 - H12 9.529023 23.283987 26.153247 - H21 8.042874 25.746661 27.013570 - H22 7.368566 24.476322 26.090564 - C1 56.252599 47.983714 14.967848 - C2 55.033838 48.505648 14.780427 - H11 56.414104 47.059999 15.379759 - H12 57.119107 48.467182 14.714025 - H21 54.167329 48.022180 15.034250 - H22 54.872332 49.429363 14.368515 - C1 6.405554 9.071805 3.998137 - C2 6.584095 10.361011 4.312768 - H11 5.609761 8.515809 4.324612 - H12 7.050749 8.540368 3.406273 - H21 5.938901 10.892447 4.904631 - H22 7.379888 10.917007 3.986292 - C1 44.591321 55.923366 30.973432 - C2 45.409231 55.922173 32.033594 - H11 44.523278 56.703713 30.313559 - H12 43.969464 55.144026 30.739069 - H21 46.031088 56.701514 32.267957 - H22 45.477274 55.141826 32.693467 - C1 76.641808 15.453264 32.115717 - C2 76.056652 16.076640 31.085224 - H11 76.202758 15.347819 33.035021 - H12 77.574431 15.032897 32.065623 - H21 75.124029 16.497007 31.135317 - H22 76.495702 16.182086 30.165920 - C1 44.854407 48.087508 67.454874 - C2 45.138988 48.124530 68.762759 - H11 44.661593 47.221478 66.943191 - H12 44.807178 48.922309 66.863368 - H21 45.186217 47.289728 69.354265 - H22 45.331802 48.990560 69.274442 - C1 77.250316 67.186794 67.413320 - C2 78.586798 67.119350 67.460103 - H11 76.723174 68.052908 67.558137 - H12 76.650149 66.377570 67.229042 - H21 79.186965 67.928575 67.644381 - H22 79.113941 66.253237 67.315286 - C1 11.305480 57.840073 6.683451 - C2 10.293221 58.704251 6.829908 - H11 11.180559 56.870543 6.377820 - H12 12.284232 58.080677 6.865546 - H21 9.314469 58.463647 6.647813 - H22 10.418142 59.673782 7.135538 - C1 53.147911 33.946128 20.473520 - C2 53.781973 32.776552 20.625103 - H11 53.633074 34.840080 20.353229 - H12 52.127922 34.038703 20.465954 - H21 54.801961 32.683977 20.632669 - H22 53.296810 31.882600 20.745395 - C1 41.221917 18.463562 42.126773 - C2 40.023606 17.866511 42.104390 - H11 41.603800 18.932602 42.953315 - H12 41.850799 18.498129 41.319112 - H21 39.394724 17.831944 42.912051 - H22 39.641724 17.397470 41.277848 - C1 15.049006 19.804583 4.553996 - C2 13.916935 19.104330 4.409144 - H11 15.977696 19.426063 4.346003 - H12 15.075206 20.773759 4.884169 - H21 13.890734 18.135153 4.078971 - H22 12.988244 19.482849 4.617137 - C1 2.678233 4.847308 75.450133 - C2 3.163721 6.093888 75.507243 - H11 3.264051 4.019010 75.309618 - H12 1.682911 4.624127 75.542477 - H21 4.159044 6.317068 75.414899 - H22 2.577904 6.922185 75.647758 - C1 26.082691 13.207121 9.320124 - C2 25.664876 13.454230 10.568038 - H11 26.981834 12.767721 9.102240 - H12 25.535971 13.438087 8.485405 - H21 26.211595 13.223264 11.402757 - H22 24.765733 13.893630 10.785922 - C1 69.058305 37.559153 48.629076 - C2 69.529485 37.427825 49.875536 - H11 68.516570 38.368666 48.312508 - H12 69.202605 36.860414 47.894267 - H21 69.385186 38.126564 50.610346 - H22 70.071221 36.618312 50.192104 - C1 39.441732 20.516334 74.913757 - C2 38.578963 21.516963 75.131225 - H11 39.296475 19.788890 74.207549 - H12 40.314727 20.399758 75.436532 - H21 37.705968 21.633540 74.608450 - H22 38.724220 22.244408 75.837432 - C1 14.076256 21.943959 52.317428 - C2 14.311861 23.241027 52.082849 - H11 14.817891 21.246362 52.428510 - H12 13.135891 21.547492 52.404210 - H21 15.252226 23.637494 51.996067 - H22 13.570226 23.938624 51.971766 - C1 25.152465 75.379446 8.076092 - C2 25.496207 76.657215 7.870986 - H11 24.390470 75.092381 8.697350 - H12 25.624516 74.588725 7.627839 - H21 25.024156 77.447937 8.319239 - H22 26.258202 76.944280 7.249727 - C1 69.096057 47.203382 63.043033 - C2 68.550228 48.418846 63.175845 - H11 70.016536 47.040358 62.624531 - H12 68.635979 46.341173 63.349511 - H21 69.010305 49.281054 62.869368 - H22 67.629748 48.581869 63.594348 - C1 19.846404 11.112015 38.962290 - C2 18.941512 11.923967 39.523383 - H11 20.721381 11.443653 38.545834 - H12 19.734696 10.095503 38.905470 - H21 19.053220 12.940478 39.580203 - H22 18.066535 11.592328 39.939840 - C1 71.779430 50.619109 27.112542 - C2 71.313631 51.227762 28.210492 - H11 72.761461 50.650069 26.823302 - H12 71.190295 50.074756 26.475671 - H21 71.902766 51.772114 28.847363 - H22 70.331600 51.196802 28.499732 - C1 51.234197 44.175339 4.418909 - C2 50.654836 42.968168 4.417656 - H11 50.781523 45.019356 4.055969 - H12 52.175556 44.349559 4.782906 - H21 49.713477 42.793948 4.053659 - H22 51.107510 42.124151 4.780596 - C1 59.425535 59.209178 72.774669 - C2 60.386701 60.058229 73.159626 - H11 59.567298 58.475855 72.073852 - H12 58.473038 59.226333 73.150779 - H21 61.339199 60.041074 72.783516 - H22 60.244939 60.791552 73.860443 - C1 21.201455 45.984120 3.833683 - C2 21.768610 45.217292 4.773486 - H11 21.247409 47.007295 3.836215 - H12 20.677112 45.607759 3.038434 - H21 22.292954 45.593653 5.568734 - H22 21.722656 44.194117 4.770953 - C1 71.347161 16.172929 71.608677 - C2 70.757106 17.338752 71.901272 - H11 71.919149 16.023745 70.772270 - H12 71.272880 15.338753 72.198284 - H21 70.831387 18.172929 71.311666 - H22 70.185118 17.487937 72.737680 - C1 66.803701 25.059812 16.771155 - C2 67.659235 24.091586 16.419700 - H11 66.706821 25.407214 17.729764 - H12 66.178946 25.529099 16.108997 - H21 68.283991 23.622299 17.081859 - H22 67.756116 23.744184 15.461092 - C1 52.410731 53.828681 18.549761 - C2 51.250894 54.412421 18.876788 - H11 53.160320 54.307276 18.041758 - H12 52.639454 52.857707 18.781921 - H21 51.022171 55.383396 18.644628 - H22 50.501305 53.933826 19.384791 - C1 20.415926 1.753005 35.659257 - C2 20.326729 3.077324 35.482784 - H11 21.077990 1.312645 36.304825 - H12 19.829098 1.076313 35.162543 - H21 20.913557 3.754016 35.979498 - H22 19.664665 3.517684 34.837216 - C1 53.466980 6.897163 51.324757 - C2 52.371105 7.416610 51.892342 - H11 53.756575 7.102235 50.363985 - H12 54.101745 6.253942 51.806777 - H21 51.736339 8.059832 51.410322 - H22 52.081510 7.211538 52.853115 - C1 52.841150 53.083877 77.962746 - C2 52.396161 53.647787 76.832742 - H11 52.254272 52.513038 78.578149 - H12 53.803373 53.179062 78.300491 - H21 51.433939 53.552602 76.494997 - H22 52.983039 54.218626 76.217339 - C1 53.316800 11.023429 26.366364 - C2 52.172753 10.342906 26.511160 - H11 54.063307 11.028793 27.067579 - H12 53.535287 11.592080 25.543015 - H21 51.954267 9.774255 27.334509 - H22 51.426246 10.337543 25.809945 - C1 24.813871 46.517123 14.878580 - C2 24.997766 47.641938 14.175804 - H11 24.085025 45.830180 14.664345 - H12 25.387603 46.255295 15.685600 - H21 24.424034 47.903766 13.368784 - H22 25.726612 48.328881 14.390039 - C1 25.839647 21.006956 34.980616 - C2 24.624435 21.405017 34.583465 - H11 26.368429 21.466850 35.727537 - H12 26.335886 20.211302 34.568687 - H21 24.128197 22.200671 34.995394 - H22 24.095654 20.945123 33.836544 - C1 44.810867 65.135598 60.654525 - C2 44.261505 64.081764 60.037633 - H11 44.412086 66.078511 60.624628 - H12 45.673029 65.081585 61.204763 - H21 43.399342 64.135777 59.487395 - H22 44.660285 63.138851 60.067530 - C1 48.627419 75.441731 61.676719 - C2 48.647333 75.619302 63.003743 - H11 49.007758 74.611910 61.212238 - H12 48.230282 76.121772 61.021868 - H21 49.044469 74.939261 63.658594 - H22 48.266994 76.449124 63.468224 - C1 53.932548 78.328880 37.026815 - C2 53.235252 77.329467 36.471953 - H11 54.423910 79.044460 36.483204 - H12 54.029350 78.456296 38.038446 - H21 53.138450 77.202051 35.460321 - H22 52.743891 76.613886 37.015563 - C1 58.483209 10.012566 66.994304 - C2 59.355862 11.028138 66.997204 - H11 58.680633 9.097179 67.409147 - H12 57.549709 10.071326 66.577016 - H21 60.289362 10.969378 67.414493 - H22 59.158438 11.943525 66.582362 - C1 33.875292 68.840401 51.909276 - C2 33.571639 70.057678 52.377201 - H11 34.273984 68.675759 50.980329 - H12 33.732728 67.978282 52.443532 - H21 33.714203 70.919797 51.842944 - H22 33.172947 70.222320 53.306147 - C1 35.108078 26.707981 41.706346 - C2 35.964916 26.280446 40.770416 - H11 34.218389 26.243996 41.911710 - H12 35.275033 27.532588 42.290430 - H21 35.797961 25.455839 40.186333 - H22 36.854605 26.744431 40.565052 - C1 65.955878 38.200065 40.425569 - C2 67.181014 38.442218 39.942533 - H11 65.583870 37.257572 40.574975 - H12 65.294495 38.938303 40.683600 - H21 67.842397 37.703979 39.684501 - H22 67.553022 39.384710 39.793127 - C1 7.721215 48.346957 24.341598 - C2 7.721048 48.031431 25.642891 - H11 7.641112 47.653298 23.592315 - H12 7.801458 49.306759 23.993252 - H21 7.640804 47.071629 25.991237 - H22 7.801150 48.725089 26.392174 - C1 76.825636 3.768012 10.154756 - C2 76.733963 3.341863 8.888693 - H11 76.256197 4.528571 10.537238 - H12 77.472401 3.366906 10.840185 - H21 76.087198 3.742969 8.203264 - H22 77.303402 2.581305 8.506210 - C1 58.831395 16.139398 79.840870 - C2 57.907427 17.105981 79.770721 - H11 58.610329 15.141267 79.778680 - H12 59.831820 16.322225 79.962231 - H21 56.907002 16.923153 79.649360 - H22 58.128492 18.104112 79.832912 - C1 27.471354 47.411917 18.151065 - C2 27.863368 46.262322 17.587437 - H11 27.961151 47.852101 18.935502 - H12 26.650897 47.941407 17.842043 - H21 28.683825 45.732832 17.896460 - H22 27.373572 45.822139 16.803000 - C1 14.201206 62.196489 44.530265 - C2 14.549076 60.979885 44.092335 - H11 14.185664 63.028504 43.933177 - H12 13.923321 62.390668 45.496742 - H21 14.826961 60.785706 43.125858 - H22 14.564618 60.147871 44.689423 - C1 79.109277 4.991419 72.008102 - C2 79.139615 3.659639 72.143607 - H11 78.250282 5.545850 72.069239 - H12 79.942682 5.560332 71.832667 - H21 78.306209 3.090725 72.319041 - H22 79.998609 3.105207 72.082470 - C1 36.393031 47.637687 38.121197 - C2 37.584979 47.028587 38.086881 - H11 36.279150 48.655440 38.135819 - H12 35.501515 47.133705 38.135521 - H21 38.476495 47.532569 38.072558 - H22 37.698860 46.010834 38.072260 - C1 64.430459 76.444430 19.432523 - C2 64.107608 75.145255 19.461362 - H11 63.954000 77.131736 18.841253 - H12 65.179241 76.852967 19.999469 - H21 63.358826 74.736718 18.894416 - H22 64.584068 74.457949 20.052632 - C1 8.109829 46.728631 74.226061 - C2 9.024451 47.010616 75.162475 - H11 7.101106 46.825722 74.374570 - H12 8.347077 46.393689 73.287695 - H21 8.787203 47.345559 76.100841 - H22 10.033174 46.913525 75.013966 - C1 5.251457 10.167018 66.745110 - C2 6.205026 11.086091 66.942418 - H11 5.323201 9.419322 66.048829 - H12 4.375385 10.139485 67.274963 - H21 7.081098 11.113624 66.412565 - H22 6.133282 11.833787 67.638699 - C1 58.961013 67.925860 73.391649 - C2 59.196756 69.028448 72.669399 - H11 58.030632 67.657701 73.725544 - H12 59.692546 67.263995 73.666964 - H21 58.465223 69.690312 72.394083 - H22 60.127137 69.296606 72.335503 - C1 11.660268 21.579002 26.850165 - C2 10.694178 21.051223 26.087905 - H11 11.483867 22.034264 27.750512 - H12 12.651557 21.568917 26.592778 - H21 9.702889 21.061308 26.345292 - H22 10.870579 20.595962 25.187559 - C1 3.261537 55.688316 48.796004 - C2 2.211535 55.623598 49.624393 - H11 4.167049 56.086157 49.062039 - H12 3.241692 55.345064 47.831230 - H21 2.231380 55.966849 50.589166 - H22 1.306023 55.225756 49.358358 - C1 69.187746 26.714662 49.633963 - C2 69.333086 26.442007 50.936827 - H11 68.450437 26.308146 49.050760 - H12 69.802462 27.351158 49.118210 - H21 68.718371 25.805510 51.452580 - H22 70.070395 26.848523 51.520030 - C1 10.087520 4.018829 78.972791 - C2 11.195941 4.298369 78.275524 - H11 9.200071 3.749144 78.538383 - H12 10.040025 4.052723 79.995336 - H21 11.243435 4.264475 77.252978 - H22 12.083389 4.568054 78.709931 - C1 22.539728 37.151571 69.830063 - C2 23.710179 37.738425 70.110362 - H11 22.365074 36.150465 69.957681 - H12 21.727117 37.657671 69.466016 - H21 24.522790 37.232325 70.474408 - H22 23.884833 38.739531 69.982744 - C1 42.005348 60.890595 72.797418 - C2 41.797473 62.152430 73.194256 - H11 42.900196 60.404443 72.906540 - H12 41.285841 60.312400 72.353567 - H21 42.516980 62.730625 73.638107 - H22 40.902625 62.638582 73.085134 - C1 78.255581 9.087120 16.579173 - C2 79.197062 9.734911 15.881390 - H11 78.264068 9.007361 17.600236 - H12 77.452962 8.620472 16.146682 - H21 79.999680 10.201558 16.313880 - H22 79.188575 9.814669 14.860327 - C1 47.450949 76.950313 40.335860 - C2 48.117631 77.334701 41.431626 - H11 46.548604 76.466620 40.364467 - H12 47.790954 77.109778 39.382985 - H21 47.777625 77.175235 42.384501 - H22 49.019976 77.818393 41.403019 - C1 11.357775 28.078884 48.483967 - C2 11.717495 29.367752 48.435566 - H11 11.882453 27.328528 48.024965 - H12 10.529676 27.742092 48.983794 - H21 12.545593 29.704544 47.935738 - H22 11.192817 30.118108 48.894567 - C1 53.030726 48.579392 11.573937 - C2 54.321857 48.918752 11.677541 - H11 52.691995 47.616005 11.652366 - H12 52.280399 49.256531 11.408118 - H21 55.072184 48.241613 11.843359 - H22 54.660588 49.882139 11.599112 - C1 23.383953 44.561409 75.508922 - C2 22.209052 44.082628 75.937054 - H11 23.472534 45.386234 74.908237 - H12 24.286391 44.140432 75.748480 - H21 21.306615 44.503605 75.697495 - H22 22.120472 43.257803 76.537738 - C1 11.494731 71.770393 79.094278 - C2 10.562116 72.034492 78.170480 - H11 11.286638 71.338800 79.999501 - H12 12.489475 71.979220 78.968271 - H21 9.567372 71.825665 78.296488 - H22 10.770210 72.466085 77.265257 - C1 74.147987 2.907457 78.347808 - C2 74.305758 4.118684 78.896404 - H11 73.940067 2.759511 77.355899 - H12 74.222828 2.033742 78.876983 - H21 74.230917 4.992398 78.367228 - H22 74.513678 4.266629 79.888313 - C1 47.871855 66.645273 63.122520 - C2 47.720366 65.318617 63.222298 - H11 48.520413 67.091933 62.467637 - H12 47.351076 67.317636 63.693241 - H21 48.241144 64.646255 62.651577 - H22 47.071808 64.871958 63.877181 - C1 12.044269 33.199876 42.599682 - C2 13.008082 34.120721 42.473066 - H11 11.195487 33.188308 42.026587 - H12 12.080085 32.434720 43.279577 - H21 12.972266 34.885877 41.793171 - H22 13.856864 34.132289 43.046162 - C1 69.830719 47.066950 27.107242 - C2 70.952631 46.336037 27.107285 - H11 68.891139 46.659282 27.107490 - H12 69.823976 48.091137 27.106958 - H21 70.959374 45.311850 27.107569 - H22 71.892211 46.743705 27.107037 - C1 22.790805 43.730680 13.517183 - C2 23.992074 43.240318 13.847967 - H11 21.967944 43.144181 13.350079 - H12 22.600405 44.730794 13.405274 - H21 24.182473 42.240204 13.959876 - H22 24.814934 43.826817 14.015071 - C1 61.371741 47.680421 30.864597 - C2 62.180223 48.228252 29.948541 - H11 61.476963 47.829978 31.872349 - H12 60.584572 47.068774 30.629530 - H21 62.967391 48.839900 30.183608 - H22 62.075001 48.078696 28.940788 - C1 33.540035 53.582911 47.957578 - C2 32.270494 53.245526 48.217114 - H11 34.246515 52.916127 47.633096 - H12 33.904400 54.534277 48.063143 - H21 31.906128 52.294159 48.111548 - H22 31.564014 53.912310 48.541595 - C1 68.532152 34.613663 68.401509 - C2 69.099583 34.632586 69.614186 - H11 67.521730 34.684311 68.249656 - H12 69.063952 34.527053 67.530480 - H21 68.567783 34.719196 70.485215 - H22 70.110005 34.561938 69.766039 - C1 23.144721 39.554212 3.423010 - C2 22.821392 38.778959 4.465777 - H11 22.759811 40.491824 3.275592 - H12 23.802356 39.270519 2.690864 - H21 22.163756 39.062652 5.197923 - H22 23.206302 37.841347 4.613195 - C1 11.592322 47.034534 71.965141 - C2 12.832327 46.529416 71.952276 - H11 11.391758 48.038192 72.003191 - H12 10.746954 46.456938 71.937943 - H21 13.677695 47.107012 71.979474 - H22 13.032891 45.525757 71.914226 - C1 52.731816 1.022167 11.605000 - C2 53.252794 1.061985 12.837850 - H11 51.840964 1.460757 11.353952 - H12 53.183228 0.549992 10.816152 - H21 52.801382 1.534160 13.626698 - H22 54.143646 0.623395 13.088899 - C1 15.643401 26.821603 26.562802 - C2 16.359566 27.936401 26.369792 - H11 15.073866 26.382891 25.833306 - H12 15.608858 26.319992 27.455101 - H21 16.394110 28.438012 25.477493 - H22 16.929102 28.375113 27.099289 - C1 42.917042 3.158656 23.177056 - C2 43.947281 3.837983 23.696715 - H11 42.067441 2.932220 23.702324 - H12 42.897648 2.812086 22.213460 - H21 43.966675 4.184552 24.660310 - H22 44.796883 4.064419 23.171446 - C1 29.424863 51.836411 31.788657 - C2 28.551841 52.725742 31.298919 - H11 30.439554 51.921499 31.678355 - H12 29.146558 51.001179 32.312049 - H21 28.830146 53.560973 30.775527 - H22 27.537150 52.640653 31.409221 - C1 29.834883 30.213871 56.138453 - C2 30.700559 31.140381 56.568691 - H11 29.196585 29.706364 56.758142 - H12 29.742992 29.939876 55.155861 - H21 30.792451 31.414376 57.551283 - H22 31.338858 31.647888 55.949002 - C1 60.051494 20.328770 46.041796 - C2 60.504344 21.517375 45.623388 - H11 59.059286 20.075060 46.054400 - H12 60.661726 19.579902 46.382115 - H21 59.894111 22.266243 45.283069 - H22 61.496552 21.771085 45.610785 - C1 65.042980 14.696591 39.215770 - C2 65.849966 13.632567 39.118059 - H11 65.377890 15.664024 39.185591 - H12 64.027384 14.626651 39.328368 - H21 66.865561 13.702506 39.005461 - H22 65.515056 12.665133 39.148238 - C1 72.898743 32.370725 51.117790 - C2 72.011497 33.373373 51.138118 - H11 73.426184 32.066601 51.941390 - H12 73.119684 31.829124 50.277042 - H21 71.790555 33.914974 51.978866 - H22 71.484056 33.677497 50.314517 - C1 38.676420 23.616101 79.010592 - C2 37.686690 24.447420 78.660927 - H11 38.531184 22.765962 79.563018 - H12 39.656483 23.765031 78.753106 - H21 36.706627 24.298490 78.918414 - H22 37.831926 25.297559 78.108501 - C1 76.784621 22.546437 76.362521 - C2 75.914633 22.871868 77.326957 - H11 77.686887 22.097024 76.544034 - H12 76.616181 22.721351 75.367515 - H21 76.083073 22.696954 78.321963 - H22 75.012366 23.321281 77.145444 - C1 59.612771 60.400201 18.178779 - C2 59.511633 60.111336 16.875227 - H11 60.461266 60.779726 18.608919 - H12 58.849584 60.264332 18.848174 - H21 60.274820 60.247206 16.205832 - H22 58.663138 59.731812 16.445087 - C1 19.556225 57.911765 4.926784 - C2 20.855809 57.596178 4.860399 - H11 19.202451 58.753250 5.391274 - H12 18.813812 57.336474 4.518291 - H21 21.598223 58.171468 5.268893 - H22 21.209583 56.754692 4.395910 - C1 53.206730 4.029818 79.993532 - C2 54.092264 3.025455 79.991000 - H11 52.192360 3.888317 79.999417 - H12 53.474161 5.018489 79.989782 - H21 53.824833 2.036784 79.994750 - H22 55.106634 3.166956 79.985114 - C1 12.453773 43.929505 14.298851 - C2 13.135418 45.081991 14.306446 - H11 11.915271 43.586618 15.099755 - H12 12.417315 43.300280 13.491540 - H21 13.171877 45.711215 15.113757 - H22 13.673921 45.424877 13.505542 - C1 20.258766 72.296914 30.444186 - C2 19.211790 73.073018 30.136898 - H11 20.218121 71.273618 30.458915 - H12 21.182525 72.665574 30.688651 - H21 18.288031 72.704358 29.892433 - H22 19.252435 74.096314 30.122168 - C1 29.383459 51.368607 47.354336 - C2 30.189911 50.339151 47.066628 - H11 28.362245 51.295395 47.382021 - H12 29.724438 52.310157 47.569330 - H21 29.848932 49.397602 46.851634 - H22 31.211124 50.412364 47.038943 - C1 28.680907 44.261107 50.844921 - C2 27.546943 44.667783 50.260402 - H11 28.704909 43.658179 51.672511 - H12 29.613392 44.521008 50.510366 - H21 26.614458 44.407883 50.594957 - H22 27.522941 45.270711 49.432812 - C1 30.133058 63.480995 49.320146 - C2 29.465459 62.354297 49.041246 - H11 31.154272 63.554002 49.291956 - H12 29.674957 64.358347 49.583586 - H21 29.923560 61.476945 48.777806 - H22 28.444244 62.281291 49.069437 - C1 61.104479 33.813781 51.044596 - C2 62.357499 33.859071 50.574689 - H11 60.334580 34.364799 50.653907 - H12 60.817468 33.224561 51.831646 - H21 62.644510 34.448291 49.787639 - H22 63.127398 33.308052 50.965378 - C1 38.481931 76.787305 5.237906 - C2 39.428184 77.363813 5.989681 - H11 37.493792 77.054705 5.270781 - H12 38.671916 76.033625 4.570916 - H21 39.238199 78.117493 6.656672 - H22 40.416323 77.096412 5.956806 - C1 62.765482 53.509820 24.807514 - C2 61.505618 53.554834 25.258776 - H11 63.116679 54.106581 24.052834 - H12 63.476968 52.875090 25.181557 - H21 60.794131 54.189564 24.884733 - H22 61.154421 52.958073 26.013455 - C1 46.370674 34.639224 54.008500 - C2 47.280773 35.618071 53.927881 - H11 46.613550 33.646822 54.080282 - H12 45.360138 34.805978 54.004720 - H21 48.291309 35.451317 53.931660 - H22 47.037898 36.610473 53.856099 - C1 50.743964 65.674373 49.786373 - C2 51.230684 65.079621 50.882865 - H11 51.334651 66.081774 49.055540 - H12 49.742733 65.768639 49.592324 - H21 52.231914 64.985355 51.076914 - H22 50.639996 64.672219 51.613698 - C1 65.576669 4.454953 52.132320 - C2 66.046233 3.409814 52.825223 - H11 65.658967 5.425454 52.449115 - H12 65.098299 4.366018 51.231067 - H21 66.524603 3.498749 53.726475 - H22 65.963935 2.439313 52.508427 - C1 42.517313 16.284902 7.835677 - C2 43.329486 15.694647 6.949734 - H11 42.486799 16.034175 8.828253 - H12 41.862766 17.033503 7.590384 - H21 43.984033 14.946045 7.195026 - H22 43.360000 15.945373 5.957157 - C1 61.644317 63.928104 68.812135 - C2 62.282971 64.805212 69.596816 - H11 62.099259 63.415847 68.050804 - H12 60.650677 63.700529 68.911594 - H21 63.276612 65.032787 69.497356 - H22 61.828030 65.317469 70.358146 - C1 28.402321 10.742188 54.308206 - C2 29.457171 10.046305 54.750879 - H11 27.478909 10.328356 54.149911 - H12 28.435977 11.742990 54.093111 - H21 29.423515 9.045503 54.965974 - H22 30.380583 10.460136 54.909174 - C1 7.931366 21.948575 8.170481 - C2 6.731636 22.534625 8.069923 - H11 8.212072 21.137151 7.612091 - H12 8.662623 22.265671 8.813690 - H21 6.000380 22.217529 7.426713 - H22 6.450930 23.346049 8.628312 - C1 54.945603 43.832113 39.564432 - C2 54.186228 44.865655 39.949218 - H11 54.987623 43.490507 38.599785 - H12 55.544110 43.301936 40.204515 - H21 53.587721 45.395831 39.309135 - H22 54.144208 45.207261 40.913865 - C1 9.201392 27.349639 41.619564 - C2 8.502956 28.484940 41.746847 - H11 10.070496 27.161304 42.127690 - H12 8.921413 26.580360 41.004076 - H21 8.782935 29.254219 42.362335 - H22 7.633852 28.673276 41.238721 - C1 9.667388 74.792017 55.236384 - C2 10.590705 74.971081 54.283313 - H11 8.845069 74.192547 55.120498 - H12 9.710899 75.240450 56.156177 - H21 10.547194 74.522648 53.363521 - H22 11.413024 75.570551 54.399200 - C1 2.973650 24.199255 6.700574 - C2 3.053531 25.521365 6.504199 - H11 3.222643 23.743392 7.583295 - H12 2.657278 23.539930 5.983495 - H21 3.369903 26.180691 7.221278 - H22 2.804538 25.977228 5.621478 - C1 23.008677 20.101769 3.036375 - C2 22.226672 19.709550 2.022692 - H11 24.010035 19.893519 3.090405 - H12 22.666934 20.640852 3.837378 - H21 22.568416 19.170468 1.221689 - H22 21.225315 19.917800 1.968662 - C1 57.160491 1.527237 28.957037 - C2 56.308111 2.559866 28.950331 - H11 58.178912 1.635566 28.947668 - H12 56.861046 0.547895 28.972061 - H21 56.607556 3.539208 28.935307 - H22 55.289690 2.451537 28.959700 - C1 1.554785 6.448617 23.851405 - C2 1.030315 7.464796 24.547990 - H11 1.023170 5.616444 23.579601 - H12 2.528785 6.423652 23.535646 - H21 0.056314 7.489761 24.863749 - H22 1.561930 8.296969 24.819795 - C1 44.927957 74.712104 12.420648 - C2 46.104144 74.101024 12.610609 - H11 44.666441 75.173833 11.544623 - H12 44.197370 74.765816 13.136442 - H21 46.834731 74.047312 11.894815 - H22 46.365660 73.639295 13.486634 - C1 77.510481 50.544758 16.966785 - C2 78.199558 50.052220 18.003848 - H11 77.669795 51.477469 16.574774 - H12 76.769937 50.027498 16.484043 - H21 78.940103 50.569480 18.486590 - H22 78.040245 49.119509 18.395859 - C1 57.704710 60.269135 30.975365 - C2 56.631345 61.069519 30.989332 - H11 57.647761 59.247314 31.015901 - H12 58.667031 60.615839 30.923048 - H21 55.669024 60.722814 31.041649 - H22 56.688294 62.091339 30.948796 - C1 14.824732 38.731175 31.630336 - C2 15.334636 37.554487 31.245206 - H11 13.826868 38.956994 31.582621 - H12 15.392497 39.497882 32.002905 - H21 14.766870 36.787781 30.872638 - H22 16.332500 37.328668 31.292922 - C1 71.791270 79.332234 32.988593 - C2 73.037821 78.907256 32.746885 - H11 71.022338 79.237053 32.318751 - H12 71.508746 79.785881 33.862315 - H21 73.320345 78.453610 31.873163 - H22 73.806753 79.002437 33.416727 - C1 61.316794 46.035221 48.274950 - C2 60.609896 47.163018 48.420862 - H11 61.281374 45.451317 47.434233 - H12 61.948476 45.667838 48.992593 - H21 59.978214 47.530401 47.703219 - H22 60.645317 47.746921 49.261579 - C1 29.952529 54.169249 37.213378 - C2 29.529903 55.439615 37.235248 - H11 29.320263 53.363535 37.221769 - H12 30.941275 53.903420 37.186541 - H21 28.541157 55.705444 37.262085 - H22 30.162168 56.245328 37.226857 - C1 66.752639 63.996761 7.493520 - C2 67.894748 63.794697 6.824432 - H11 66.414514 63.375353 8.234146 - H12 66.127406 64.788608 7.317264 - H21 68.519980 63.002850 7.000688 - H22 68.232873 64.416106 6.083806 - C1 28.760053 71.036813 56.726618 - C2 30.009857 70.871570 56.275392 - H11 27.926313 70.834937 56.167040 - H12 28.539594 71.378070 57.666802 - H21 30.230316 70.530313 55.335208 - H22 30.843597 71.073446 56.834971 - C1 33.267786 51.524917 59.153885 - C2 33.476145 50.897178 57.989646 - H11 32.522726 52.212478 59.299308 - H12 33.837098 51.366848 59.990486 - H21 32.906833 51.055248 57.153045 - H22 34.221206 50.209617 57.844223 - C1 26.712544 51.830014 24.896709 - C2 27.123966 50.579595 25.141871 - H11 27.241451 52.662747 25.172056 - H12 25.836605 52.051998 24.414569 - H21 27.999905 50.357611 25.624011 - H22 26.595059 49.746862 24.866524 - C1 38.168254 2.534351 2.948415 - C2 37.799073 1.790135 3.998543 - H11 37.582256 3.270701 2.544186 - H12 39.065651 2.425741 2.466870 - H21 36.901676 1.898745 4.480087 - H22 38.385070 1.053785 4.402771 - C1 34.457790 14.692706 28.188880 - C2 35.586005 13.973846 28.131510 - H11 34.306738 15.550522 27.650048 - H12 33.657203 14.441243 28.776102 - H21 36.386592 14.225310 27.544288 - H22 35.737057 13.116031 28.670343 - C1 11.276552 42.572648 8.077908 - C2 11.068979 43.801353 7.587889 - H11 10.696215 41.763532 7.838025 - H12 12.031974 42.345363 8.731118 - H21 10.313557 44.028638 6.934679 - H22 11.649316 44.610469 7.827772 - C1 69.795240 64.886410 42.197335 - C2 69.976054 66.212998 42.217134 - H11 69.081039 64.405477 42.751973 - H12 70.356928 64.248379 41.625997 - H21 69.414366 66.851030 42.788471 - H22 70.690255 66.693931 41.662496 - C1 35.779091 11.099334 17.241934 - C2 34.771022 11.965129 17.077264 - H11 35.756270 10.134291 16.899626 - H12 36.652209 11.334087 17.723141 - H21 33.897904 11.730377 16.596057 - H22 34.793843 12.930172 17.419573 - C1 58.570829 11.718035 73.722980 - C2 59.714673 11.210775 73.246296 - H11 57.716299 11.166837 73.845300 - H12 58.460537 12.697104 74.002739 - H21 59.824965 10.231707 72.966537 - H22 60.569204 11.761973 73.123976 - C1 43.273597 18.293554 26.391307 - C2 43.122547 17.167087 27.099246 - H11 42.925169 19.205750 26.700336 - H12 43.749433 18.331521 25.485138 - H21 42.646710 17.129119 28.005415 - H22 43.470974 16.254890 26.790217 - C1 46.940219 13.900108 27.372084 - C2 46.129161 14.772211 26.760086 - H11 47.957082 13.892964 27.249848 - H12 46.607475 13.171640 28.010536 - H21 46.461904 15.500678 26.121634 - H22 45.112297 14.779354 26.882322 - C1 71.411222 61.952127 33.820617 - C2 70.222823 61.870830 34.432187 - H11 71.769746 62.812057 33.395193 - H12 72.055103 61.160772 33.730189 - H21 69.578942 62.662186 34.522616 - H22 69.864299 61.010901 34.857612 - C1 30.677222 35.030359 8.459210 - C2 29.407742 35.048897 8.884647 - H11 31.167395 34.174928 8.181771 - H12 31.257844 35.870153 8.377798 - H21 28.827120 34.209104 8.966059 - H22 28.917569 35.904328 9.162086 - C1 13.771801 13.026861 49.354336 - C2 13.163045 13.160273 50.539469 - H11 13.295575 13.157267 48.457003 - H12 14.761506 12.783925 49.252021 - H21 12.173339 13.403209 50.641784 - H22 13.639271 13.029867 51.436802 - C1 62.009981 67.762069 49.473317 - C2 60.833556 67.994698 48.877641 - H11 62.914125 67.920673 49.019034 - H12 62.098141 67.407243 50.430046 - H21 60.745397 68.349524 47.920912 - H22 59.929413 67.836094 49.331924 - C1 21.652677 76.279406 12.982049 - C2 20.472409 75.973809 12.428426 - H11 22.012923 77.235610 13.052053 - H12 22.287976 75.580970 13.379020 - H21 19.837109 76.672244 12.031455 - H22 20.112163 75.017605 12.358422 - C1 67.927627 6.915116 10.527020 - C2 68.511242 7.783038 11.363097 - H11 68.203766 5.931798 10.450624 - H12 67.159213 7.166350 9.898191 - H21 69.279656 7.531803 11.991926 - H22 68.235102 8.766356 11.439493 - C1 30.058369 30.909205 74.994180 - C2 29.012246 30.174477 74.595780 - H11 30.919929 30.505868 75.373703 - H12 30.079204 31.932279 74.950703 - H21 28.991411 29.151403 74.639257 - H22 28.150687 30.577814 74.216256 - C1 47.071336 11.865702 66.078697 - C2 47.344844 12.418012 64.889972 - H11 46.274303 12.141753 66.659678 - H12 47.637667 11.123784 66.500396 - H21 46.778513 13.159930 64.468273 - H22 48.141877 12.141961 64.308991 - C1 15.616334 65.541434 5.149071 - C2 14.329831 65.897944 5.045473 - H11 16.305071 65.689798 4.405678 - H12 16.012749 65.092358 5.979847 - H21 13.933416 66.347021 4.214697 - H22 13.641093 65.749581 5.788866 - C1 48.731274 16.555834 22.928333 - C2 48.378839 17.822284 22.673742 - H11 49.698025 16.261182 23.094389 - H12 48.061797 15.782249 22.977023 - H21 49.048315 18.595869 22.625052 - H22 47.412087 18.116936 22.507686 - C1 15.069168 27.314220 60.299811 - C2 16.163113 27.085928 59.562187 - H11 15.097566 27.705072 61.246084 - H12 14.118038 27.115931 59.975717 - H21 17.114243 27.284217 59.886281 - H22 16.134715 26.695076 58.615914 - C1 32.500444 21.484586 54.386646 - C2 32.833424 20.463831 55.186711 - H11 33.187118 22.100711 53.941818 - H12 31.532905 21.729458 54.156626 - H21 33.800963 20.218959 55.416731 - H22 32.146750 19.847705 55.631539 - C1 20.227192 65.382021 15.541065 - C2 20.034240 65.556773 14.227614 - H11 20.226865 64.463720 15.994637 - H12 20.390271 66.152920 16.195376 - H21 19.871161 64.785874 13.573303 - H22 20.034567 66.475074 13.774042 - C1 64.703514 66.589798 46.655934 - C2 64.735944 67.927232 46.711983 - H11 65.512790 66.015411 46.402647 - H12 63.866883 66.036073 46.861945 - H21 65.572575 68.480957 46.505972 - H22 63.926667 68.501619 46.965270 - C1 76.386405 24.861667 24.417274 - C2 77.647855 24.437249 24.564016 - H11 75.632241 24.274512 24.049185 - H12 76.076548 25.806814 24.661586 - H21 77.957713 23.492102 24.319704 - H22 78.402020 25.024404 24.932105 - C1 22.198618 1.256760 23.691821 - C2 23.267110 1.789410 23.085578 - H11 21.289402 1.140838 23.234775 - H12 22.206572 0.923398 24.660227 - H21 23.259156 2.122772 22.117172 - H22 24.176327 1.905332 23.542623 - C1 37.731673 31.109490 32.400501 - C2 36.478841 31.505953 32.657698 - H11 37.981546 30.144514 32.165156 - H12 38.538552 31.740055 32.418903 - H21 35.671962 30.875388 32.639295 - H22 36.228967 32.470929 32.893043 - C1 21.126006 70.058441 26.076803 - C2 21.066063 69.320449 24.961143 - H11 20.297908 70.407075 26.568445 - H12 22.004665 70.332295 26.526209 - H21 20.187405 69.046595 24.511736 - H22 21.894161 68.971815 24.469501 - C1 34.801318 53.762978 74.857811 - C2 34.134859 54.422195 73.901680 - H11 34.469808 52.889501 75.277506 - H12 35.694981 54.080410 75.244603 - H21 33.241197 54.104763 73.514888 - H22 34.466370 55.295672 73.481986 - C1 55.419474 36.869759 69.103591 - C2 56.407416 37.529129 68.485429 - H11 54.771728 36.240507 68.620403 - H12 55.233901 36.942839 70.108194 - H21 56.592989 37.456049 67.480827 - H22 57.055162 38.158381 68.968618 - C1 36.146191 47.122369 60.848737 - C2 35.811251 45.978681 60.238234 - H11 37.111858 47.450405 60.942995 - H12 35.463044 47.759023 61.269432 - H21 36.494398 45.342026 59.817539 - H22 34.845584 45.650645 60.143976 - C1 60.540233 74.096131 62.084741 - C2 60.063213 75.347156 62.102328 - H11 59.943291 73.264564 62.050679 - H12 61.539538 73.872470 62.103968 - H21 59.063908 75.570817 62.083101 - H22 60.660156 76.178723 62.136390 - C1 10.690145 70.167127 69.134092 - C2 11.848045 69.921900 69.760233 - H11 10.504060 69.895595 68.164223 - H12 9.899552 70.645505 69.575818 - H21 12.638638 69.443522 69.318508 - H22 12.034130 70.193432 70.730102 - C1 9.428849 73.371865 40.258859 - C2 8.227287 73.812337 40.652754 - H11 10.052132 73.904427 39.644937 - H12 9.819073 72.467770 40.540533 - H21 7.837063 74.716432 40.371079 - H22 7.604004 73.279775 41.266675 - C1 77.490440 34.522666 3.483180 - C2 78.472932 35.282610 2.983063 - H11 76.562709 34.445974 3.056052 - H12 77.589448 33.958353 4.332150 - H21 78.373923 35.846924 2.134093 - H22 79.400662 35.359302 3.410190 - C1 19.833575 23.411118 49.525260 - C2 18.518471 23.641944 49.625971 - H11 20.237299 22.474000 49.436835 - H12 20.539128 24.153537 49.528737 - H21 17.812918 22.899525 49.622495 - H22 18.114747 24.579063 49.714397 - C1 59.690153 47.075360 8.259546 - C2 59.123720 47.938157 9.112572 - H11 60.699117 47.029363 8.089610 - H12 59.158969 46.393594 7.709961 - H21 59.654903 48.619923 9.662157 - H22 58.114755 47.984153 9.282508 - C1 52.952445 75.818161 12.673797 - C2 52.914769 76.822448 11.788975 - H11 53.700508 75.119205 12.703204 - H12 52.236160 75.670011 13.390730 - H21 53.631054 76.970598 11.072043 - H22 52.166705 77.521404 11.759569 - C1 30.931247 66.950108 54.368791 - C2 32.025247 66.863916 55.136031 - H11 30.363548 66.140529 54.101765 - H12 30.576167 67.832390 53.988659 - H21 32.380327 65.981634 55.516163 - H22 32.592946 67.673495 55.403057 - C1 3.732580 73.231362 8.976762 - C2 2.800539 74.189460 8.897585 - H11 4.699491 73.406611 9.265506 - H12 3.551835 72.247965 8.754804 - H21 2.981284 75.172857 9.119543 - H22 1.833628 74.014211 8.608841 - C1 49.544278 32.668792 72.288662 - C2 50.867328 32.689538 72.493675 - H11 49.093986 32.102680 71.563569 - H12 48.878590 33.217404 72.840828 - H21 51.533016 32.140926 71.941508 - H22 51.317619 33.255650 73.218767 - C1 22.671764 31.301017 59.036078 - C2 21.859476 30.370295 58.519488 - H11 22.386267 32.270538 59.201986 - H12 23.642417 31.116553 59.305908 - H21 20.888823 30.554760 58.249657 - H22 22.144973 29.400774 58.353579 - C1 67.042687 45.887331 30.166968 - C2 66.144438 44.916599 29.957807 - H11 67.572728 45.988245 31.037529 - H12 67.270311 46.605221 29.472832 - H21 65.916813 44.198709 30.651944 - H22 65.614397 44.815685 29.087246 - C1 60.735125 23.963765 70.162101 - C2 60.680633 23.466024 71.403957 - H11 60.366344 24.884314 69.905987 - H12 61.149870 23.463056 69.370721 - H21 60.265889 23.966732 72.195336 - H22 61.049414 22.545475 71.660071 - C1 68.727749 29.034965 57.504102 - C2 67.602547 28.652698 56.887082 - H11 69.544838 28.427606 57.615830 - H12 68.859756 29.964763 57.912824 - H21 67.470539 27.722901 56.478359 - H22 66.785457 29.260057 56.775354 - C1 30.881532 35.633947 62.215228 - C2 31.392056 34.431406 61.921660 - H11 30.119260 36.068170 61.686650 - H12 31.213182 36.214055 62.991428 - H21 31.060406 33.851298 61.145460 - H22 32.154328 33.997182 62.450238 - C1 23.182664 63.698474 7.601970 - C2 23.413913 62.502318 7.046401 - H11 23.923845 64.366219 7.833853 - H12 22.246425 64.039674 7.838705 - H21 24.350152 62.161118 6.809666 - H22 22.672731 61.834573 6.814517 - C1 31.141520 5.994576 13.267531 - C2 31.308669 4.679239 13.454275 - H11 30.223532 6.440656 13.182011 - H12 31.918521 6.657969 13.195536 - H21 30.531669 4.015846 13.526270 - H22 32.226657 4.233159 13.539795 - C1 24.600219 31.681400 37.911613 - C2 25.280935 31.401477 39.030178 - H11 24.996338 31.589619 36.971576 - H12 23.629921 32.009293 37.908150 - H21 26.251233 31.073584 39.033641 - H22 24.884816 31.493258 39.970215 - C1 19.773143 36.412800 76.029478 - C2 19.487679 37.016326 77.190162 - H11 19.785563 36.899125 75.128180 - H12 20.001511 35.417405 75.951749 - H21 19.259311 38.011721 77.267890 - H22 19.475259 36.530000 78.091459 - C1 53.245462 18.158635 44.178883 - C2 53.540466 17.747727 42.939105 - H11 53.093729 19.140627 44.427222 - H12 53.148363 17.523240 44.976284 - H21 53.637565 18.383121 42.141704 - H22 53.692199 16.765735 42.690766 - C1 2.499825 76.815059 5.731523 - C2 1.279040 76.280514 5.861395 - H11 3.358310 76.258252 5.687099 - H12 2.671060 77.822750 5.666401 - H21 1.107805 75.272823 5.926517 - H22 0.420555 76.837320 5.905820 - C1 13.115660 11.948933 65.389069 - C2 13.984644 11.279373 64.621294 - H11 13.379849 12.741049 65.982162 - H12 12.118492 11.721584 65.443586 - H21 14.981812 11.506722 64.566777 - H22 13.720455 10.487257 64.028200 - C1 14.854171 1.394216 59.434308 - C2 14.648523 2.622320 58.941974 - H11 14.310351 0.996747 60.205854 - H12 15.571451 0.755791 59.078041 - H21 13.931243 3.260744 59.298241 - H22 15.192343 3.019789 58.170429 - C1 68.029582 33.712105 17.204217 - C2 66.959941 33.060944 17.678325 - H11 68.005806 34.304130 16.368786 - H12 68.955590 33.669329 17.639743 - H21 66.033933 33.103721 17.242799 - H22 66.983717 32.468920 18.513756 - C1 23.012624 8.859320 31.382434 - C2 23.671753 7.695446 31.444609 - H11 22.737063 9.305968 30.502902 - H12 22.732215 9.394390 32.209522 - H21 23.952162 7.160376 30.617521 - H22 23.947313 7.248799 32.324141 - C1 30.517173 46.947424 47.356341 - C2 29.713705 47.357040 48.346075 - H11 31.532754 47.079969 47.361937 - H12 30.179311 46.469372 46.515913 - H21 30.051568 47.835093 49.186503 - H22 28.698124 47.224495 48.340479 - C1 26.268930 39.797994 13.406748 - C2 26.219248 38.772259 14.266003 - H11 25.945699 39.738245 12.436719 - H12 26.634067 40.722942 13.652003 - H21 25.854111 37.847311 14.020748 - H22 26.542478 38.832008 15.236031 - C1 63.359236 49.560777 47.142789 - C2 64.168989 49.799563 46.103461 - H11 63.548490 49.891000 48.093651 - H12 62.486963 49.029141 47.068589 - H21 65.041263 50.331200 46.177660 - H22 63.979735 49.469340 45.152598 - C1 62.153332 22.136214 17.849392 - C2 62.798640 21.858424 16.709510 - H11 62.161766 21.520255 18.667639 - H12 61.600587 22.986485 17.992625 - H21 63.351386 21.008153 16.566277 - H22 62.790207 22.474382 15.891263 - C1 75.895648 58.577303 72.759691 - C2 76.827329 58.215675 73.650823 - H11 74.899191 58.653539 72.983891 - H12 76.106241 58.806095 71.783828 - H21 76.616736 57.986882 74.626686 - H22 77.823785 58.139438 73.426622 - C1 4.053771 23.321514 15.836901 - C2 2.868509 22.704648 15.923797 - H11 4.183735 24.322255 16.011922 - H12 4.923564 22.841095 15.588585 - H21 1.998715 23.185066 16.172114 - H22 2.738545 21.703907 15.748777 - C1 66.086741 30.936688 66.398294 - C2 66.854766 29.839964 66.414276 - H11 65.111679 30.938763 66.084838 - H12 66.413981 31.859691 66.698268 - H21 66.527526 28.916962 66.114302 - H22 67.829827 29.837890 66.727732 - C1 24.883864 68.219121 61.367549 - C2 24.754618 69.219350 62.248320 - H11 25.664223 67.555828 61.376800 - H12 24.212523 68.038731 60.615376 - H21 25.425959 69.399741 63.000493 - H22 23.974259 69.882644 62.239069 - C1 55.680577 74.202534 47.300013 - C2 55.570044 72.889116 47.064139 - H11 54.889666 74.797456 47.563701 - H12 56.564722 74.715468 47.235283 - H21 54.685899 72.376182 47.128870 - H22 56.360955 72.294194 46.800452 - C1 32.667326 32.466980 22.683367 - C2 31.605104 33.058062 22.121916 - H11 32.714553 31.463879 22.884764 - H12 33.516073 32.971509 22.955549 - H21 30.756357 32.553533 21.849734 - H22 31.557876 34.061164 21.920519 - C1 44.593664 24.322693 22.123717 - C2 45.321894 23.353038 21.555939 - H11 44.840848 25.315526 22.076969 - H12 43.732225 24.147754 22.649381 - H21 46.183334 23.527978 21.030275 - H22 45.074711 22.360205 21.602687 - C1 44.598888 51.866619 76.032137 - C2 44.508506 50.531711 76.084800 - H11 44.910659 52.443011 76.819268 - H12 44.363353 52.416209 75.200585 - H21 44.744040 49.982121 76.916351 - H22 44.196735 49.955319 75.297669 - C1 56.843872 65.215295 77.830215 - C2 55.575245 65.630005 77.937550 - H11 57.650833 65.841923 77.902014 - H12 57.106987 64.238862 77.667880 - H21 55.312130 66.606438 78.099885 - H22 54.768284 65.003377 77.865750 - C1 1.003150 16.004251 68.915754 - C2 1.780707 16.369062 69.943003 - H11 1.335289 15.438686 68.129101 - H12 0.015149 16.262102 68.835934 - H21 2.768708 16.111211 70.022824 - H22 1.448568 16.934627 70.729656 - C1 29.466611 29.860128 61.137371 - C2 28.738964 29.376038 60.122922 - H11 30.322402 30.407662 61.007632 - H12 29.224584 29.720919 62.122789 - H21 28.980991 29.515246 59.137505 - H22 27.883173 28.828504 60.252661 - C1 35.125302 71.432115 15.095085 - C2 36.035548 71.988680 14.286006 - H11 34.281767 70.960345 14.756135 - H12 35.201052 71.434427 16.116487 - H21 35.959797 71.986367 13.264605 - H22 36.879082 72.460449 14.624957 - C1 33.354485 8.182562 54.111860 - C2 33.193931 7.507098 52.966918 - H11 34.169948 8.074019 54.721976 - H12 32.674447 8.860852 54.467492 - H21 33.873969 6.828808 52.611286 - H22 32.378468 7.615642 52.356802 - C1 66.866871 39.192719 55.877865 - C2 65.966296 39.551155 54.954063 - H11 66.795906 38.334720 56.432668 - H12 67.697463 39.748380 56.102280 - H21 65.135704 38.995494 54.729648 - H22 66.037261 40.409153 54.399260 - C1 20.042256 73.979391 47.648256 - C2 19.346752 74.311506 46.553315 - H11 20.669171 73.170837 47.695383 - H12 20.001991 74.507809 48.524702 - H21 19.387017 73.783088 45.676870 - H22 18.719836 75.120060 46.506189 - C1 37.390067 63.520883 28.094280 - C2 37.135465 63.059835 29.325350 - H11 36.802448 63.314431 27.281208 - H12 38.192440 64.116223 27.868956 - H21 36.333092 62.464495 29.550675 - H22 37.723083 63.266287 30.138423 - C1 10.689424 19.371851 18.653991 - C2 9.955616 18.275077 18.426981 - H11 10.332538 20.199316 19.140752 - H12 11.665271 19.469504 18.358710 - H21 8.979770 18.177424 18.722262 - H22 10.312503 17.447611 17.940220 - C1 17.038622 42.412248 10.967223 - C2 16.856181 41.517056 9.988312 - H11 17.773533 43.125432 10.950513 - H12 16.457598 42.454152 11.809636 - H21 17.437205 41.475153 9.145899 - H22 16.121270 40.803873 10.005022 - C1 40.523356 66.820996 33.020524 - C2 41.834836 66.713638 33.268345 - H11 40.040759 67.717807 32.911737 - H12 39.899732 66.014741 32.920277 - H21 42.458460 67.519893 33.368592 - H22 42.317434 65.816828 33.377132 - C1 64.414366 65.907105 25.045773 - C2 63.171008 65.428535 25.179760 - H11 64.675619 66.871463 25.271081 - H12 65.201873 65.346417 24.707447 - H21 62.383500 65.989223 25.518085 - H22 62.909755 64.464177 24.954451 - C1 26.378153 64.742997 14.478407 - C2 25.039323 64.724151 14.468500 - H11 26.930737 65.605305 14.487374 - H12 26.954861 63.896586 14.477798 - H21 24.462615 65.570561 14.469109 - H22 24.486739 63.861843 14.459533 - C1 77.554360 34.757262 52.696731 - C2 77.085777 35.861093 52.100989 - H11 78.376654 34.243343 52.366997 - H12 77.127311 34.340109 53.528967 - H21 77.512826 36.278245 51.268753 - H22 76.263484 36.375012 52.430723 - C1 61.231254 49.619958 26.341357 - C2 59.985245 50.067130 26.140315 - H11 61.446424 48.667512 26.650472 - H12 62.067082 50.195218 26.201820 - H21 59.149417 49.491870 26.279852 - H22 59.770075 51.019577 25.831200 - C1 43.312559 59.658391 45.663881 - C2 42.223988 60.429362 45.547534 - H11 43.274109 58.646740 45.819085 - H12 44.269208 60.019735 45.606814 - H21 41.267338 60.068019 45.604600 - H22 42.262437 61.441013 45.392330 - C1 2.169935 46.832932 26.950161 - C2 2.395267 45.776072 27.740851 - H11 2.405323 47.794658 27.212227 - H12 1.744481 46.762658 26.021153 - H21 2.820722 45.846346 28.669858 - H22 2.159879 44.814346 27.478784 - C1 39.859387 42.060831 18.536824 - C2 40.962180 42.307988 19.254934 - H11 39.862055 41.524260 17.664420 - H12 38.926523 42.388929 18.803508 - H21 41.895044 41.979891 18.988250 - H22 40.959511 42.844560 20.127337 - C1 28.639358 42.358118 53.904464 - C2 29.235204 41.159177 53.883722 - H11 27.622985 42.483914 53.891617 - H12 29.153141 43.243618 53.934807 - H21 28.721421 40.273677 53.853379 - H22 30.251577 41.033382 53.896570 - C1 62.128447 4.663865 22.447332 - C2 63.339089 4.119468 22.623115 - H11 61.900265 5.628555 22.704838 - H12 61.335464 4.158368 22.041556 - H21 64.132072 4.624965 23.028892 - H22 63.567271 3.154778 22.365609 - C1 48.128009 8.095819 43.506441 - C2 48.867854 6.994311 43.326916 - H11 48.518708 9.042482 43.520126 - H12 47.113256 8.078268 43.644183 - H21 49.882607 7.011862 43.189173 - H22 48.477155 6.047648 43.313231 - C1 19.068171 67.271215 10.471095 - C2 20.222884 67.947369 10.422355 - H11 18.154951 67.720683 10.585165 - H12 19.007401 66.251417 10.398136 - H21 20.283653 68.967167 10.495314 - H22 21.136103 67.497901 10.308286 - C1 36.203646 73.982747 39.777089 - C2 36.713202 72.882256 39.209468 - H11 35.766975 74.741711 39.245774 - H12 36.210510 74.152036 40.787187 - H21 36.706337 72.712966 38.199371 - H22 37.149873 72.123292 39.740783 - C1 46.263194 47.087380 34.504619 - C2 45.881779 46.827801 35.761624 - H11 46.088172 47.980246 34.034340 - H12 46.759936 46.413467 33.914625 - H21 45.385037 47.501714 36.351617 - H22 46.056801 45.934935 36.231903 - C1 77.014402 35.906448 72.496005 - C2 75.861185 36.414835 72.043727 - H11 77.128346 34.928448 72.778026 - H12 77.873186 36.455629 72.595476 - H21 75.002402 35.865654 71.944255 - H22 75.747242 37.392836 71.761706 - C1 32.296041 52.909747 54.473549 - C2 31.961723 52.842422 53.178706 - H11 31.913164 53.605630 55.120198 - H12 32.960914 52.270652 54.919089 - H21 31.296850 53.481518 52.733166 - H22 32.344600 52.146539 52.532057 - C1 57.616658 17.216783 76.934926 - C2 57.899625 17.749666 75.739566 - H11 56.710972 17.324170 77.400979 - H12 58.283663 16.659914 77.477148 - H21 57.232620 18.306535 75.197343 - H22 58.805311 17.642279 75.273513 - C1 54.871492 2.017313 68.204354 - C2 55.779713 2.343897 69.132469 - H11 53.861088 2.103649 68.347997 - H12 55.115821 1.655505 67.277853 - H21 55.535385 2.705704 70.058970 - H22 56.790117 2.257561 68.988825 - C1 68.457207 45.837040 4.589803 - C2 68.896776 46.881082 3.875888 - H11 67.896306 45.077529 4.192893 - H12 68.647336 45.715910 5.588893 - H21 68.706647 47.002212 2.876797 - H22 69.457677 47.640593 4.272798 - C1 73.986141 29.254892 9.674536 - C2 74.161572 27.953686 9.411841 - H11 73.065213 29.690743 9.779083 - H12 74.759093 29.916595 9.791570 - H21 73.388619 27.291983 9.294807 - H22 75.082499 27.517834 9.307293 - C1 44.608074 16.611506 18.023279 - C2 43.329840 16.890828 17.738643 - H11 45.392812 16.885869 17.425018 - H12 44.901515 16.101537 18.861627 - H21 43.036399 17.400797 16.900294 - H22 42.545103 16.616465 18.336903 - C1 51.414851 18.559897 8.882337 - C2 52.587456 18.822956 8.291813 - H11 51.004897 19.150453 9.611847 - H12 50.835723 17.747454 8.650928 - H21 53.166583 19.635400 8.523221 - H22 52.997409 18.232401 7.562302 - C1 48.238647 61.292689 15.824922 - C2 47.001494 60.903052 16.157424 - H11 48.484793 62.261561 15.601983 - H12 49.036027 60.652471 15.767400 - H21 46.204113 61.543270 16.214946 - H22 46.755348 59.934180 16.380364 - C1 31.773388 33.631856 45.274402 - C2 32.965787 34.115312 45.645044 - H11 30.926884 34.204842 45.210191 - H12 31.614113 32.651080 45.025981 - H21 33.125061 35.096088 45.893466 - H22 33.812290 33.542326 45.709255 - C1 22.101788 24.605040 59.235690 - C2 21.568564 23.421330 59.563444 - H11 23.104011 24.808214 59.292903 - H12 21.549334 25.400315 58.902019 - H21 22.121018 22.626055 59.897114 - H22 20.566342 23.218156 59.506231 - C1 51.790070 36.887945 37.180825 - C2 51.085356 37.227822 38.267463 - H11 51.689066 37.353122 36.273956 - H12 52.485494 36.136084 37.171125 - H21 50.389932 37.979683 38.277163 - H22 51.186361 36.762645 39.174333 - C1 20.462173 32.497314 65.003100 - C2 20.078931 31.261616 64.657993 - H11 19.913107 33.108830 65.614310 - H12 21.334500 32.928097 64.682983 - H21 19.206603 30.830833 64.978110 - H22 20.627997 30.650100 64.046782 - C1 42.668852 56.602125 49.969173 - C2 41.378624 56.573096 50.326092 - H11 43.171415 55.789088 49.601200 - H12 43.254583 57.439648 50.036089 - H21 40.792893 55.735573 50.259177 - H22 40.876061 57.386133 50.694066 - C1 13.554478 2.777278 45.851737 - C2 14.520004 2.175792 45.145413 - H11 13.487114 2.727587 46.872519 - H12 12.807429 3.334317 45.426732 - H21 15.267053 1.618753 45.570418 - H22 14.587368 2.225484 44.124631 - C1 46.059273 11.528632 18.915601 - C2 47.355161 11.657501 18.604173 - H11 45.467515 12.312648 19.205680 - H12 45.557961 10.635917 18.888210 - H21 47.856473 12.550216 18.631565 - H22 47.946919 10.873485 18.314095 - C1 63.976635 9.001674 21.043480 - C2 64.508774 8.161439 21.940003 - H11 64.353247 9.934410 20.850681 - H12 63.151169 8.777670 20.480070 - H21 65.334240 8.385444 22.503413 - H22 64.132162 7.228703 22.132801 - C1 13.111751 4.200558 36.112519 - C2 13.598627 5.308189 35.538911 - H11 13.651530 3.336958 36.221324 - H12 12.161298 4.129881 36.487548 - H21 14.549081 5.378865 35.163882 - H22 13.058849 6.171789 35.430106 - C1 48.500810 44.092272 50.399969 - C2 47.918495 44.552562 49.285536 - H11 48.065704 43.404470 51.021753 - H12 49.427094 44.391822 50.718200 - H21 46.992211 44.253011 48.967305 - H22 48.353602 45.240364 48.663752 - C1 58.873093 68.905503 39.621390 - C2 57.824212 69.212929 40.394862 - H11 59.414672 68.041969 39.721419 - H12 59.216235 69.509724 38.868945 - H21 57.481070 68.608707 41.147307 - H22 57.282632 70.076463 40.294833 - C1 48.174172 28.120624 79.997315 - C2 46.890916 28.502952 79.995898 - H11 48.471404 27.140493 79.996762 - H12 48.959353 28.778265 79.999064 - H21 46.105735 27.845311 79.994149 - H22 46.593683 29.483082 79.996451 - C1 63.370510 44.336358 24.882139 - C2 63.690457 43.078361 24.553509 - H11 64.063924 45.076476 25.024990 - H12 62.407224 44.657349 25.016484 - H21 64.653742 42.757370 24.419163 - H22 62.997043 42.338243 24.410658 - C1 51.084260 51.988649 72.708668 - C2 50.602843 52.541768 73.829033 - H11 51.809125 52.423669 72.130453 - H12 50.765467 51.087078 72.341866 - H21 50.921637 53.443339 74.195835 - H22 49.877979 52.106748 74.407248 - C1 31.575036 46.475325 61.018152 - C2 31.879891 45.176925 61.137071 - H11 30.660264 46.865365 61.263235 - H12 32.232664 47.180473 60.672761 - H21 31.222262 44.471777 61.482461 - H22 32.794662 44.786884 60.891987 - C1 54.218953 71.745131 55.204777 - C2 54.516230 70.442677 55.295126 - H11 54.926437 72.485136 55.175422 - H12 53.260718 72.103732 55.157924 - H21 55.474465 70.084076 55.341979 - H22 53.808746 69.702672 55.324481 - C1 16.408973 74.205296 66.789568 - C2 15.866493 75.428948 66.825771 - H11 17.405721 74.024756 66.940907 - H12 15.869803 73.353697 66.607692 - H21 16.405663 76.280547 67.007647 - H22 14.869745 75.609489 66.674432 - C1 25.577226 2.543454 77.846743 - C2 26.118485 1.642531 77.017106 - H11 24.584369 2.554943 78.097953 - H12 26.113537 3.291886 78.295324 - H21 25.582175 0.894100 76.568525 - H22 27.111342 1.631042 76.765896 - C1 26.161922 67.616671 58.158571 - C2 26.518102 68.743504 57.529045 - H11 26.716014 66.755693 58.132098 - H12 25.307394 67.527177 58.716045 - H21 27.372630 68.832999 56.971571 - H22 25.964009 69.604483 57.555518 - C1 34.872935 45.469696 67.091446 - C2 35.865780 45.476303 66.193038 - H11 35.012657 45.269050 68.086043 - H12 33.895757 45.664770 66.854647 - H21 36.842958 45.281229 66.429837 - H22 35.726058 45.676949 65.198442 - C1 59.591548 6.757295 20.344253 - C2 58.520952 7.510659 20.062850 - H11 59.565601 5.734526 20.391936 - H12 60.520534 7.144609 20.533930 - H21 57.591966 7.123345 19.873172 - H22 58.546899 8.533428 20.015167 - C1 26.487850 17.918298 4.178703 - C2 26.704685 18.484789 2.984973 - H11 27.131126 18.006420 4.970810 - H12 25.661675 17.352344 4.393495 - H21 27.530860 19.050743 2.770181 - H22 26.061409 18.396667 2.192866 - C1 42.028764 70.816569 31.148264 - C2 43.265948 71.328709 31.151305 - H11 41.190580 71.363629 31.365466 - H12 41.823394 69.837524 30.928497 - H21 43.471317 72.307754 31.371073 - H22 44.104132 70.781649 30.934103 - C1 37.059299 4.753839 26.268798 - C2 37.731943 5.771825 26.820319 - H11 37.253746 3.769967 26.476620 - H12 36.297482 4.879049 25.595774 - H21 38.493760 5.646615 27.493343 - H22 37.537495 6.755697 26.612497 - C1 71.050078 6.761111 70.566550 - C2 72.218084 6.941245 71.196021 - H11 70.814702 7.206236 69.674661 - H12 70.300251 6.164044 70.927486 - H21 72.967911 7.538312 70.835085 - H22 72.453460 6.496121 72.087910 - C1 25.649333 32.197657 61.872586 - C2 26.863969 32.761067 61.860376 - H11 24.777984 32.734816 61.907452 - H12 25.496147 31.185266 61.848019 - H21 27.017155 33.773457 61.884943 - H22 27.735317 32.223907 61.825510 - C1 56.879206 60.625940 23.453098 - C2 56.580506 61.929919 23.510880 - H11 57.834841 60.262323 23.512660 - H12 56.175522 59.889664 23.344798 - H21 57.284191 62.666196 23.619180 - H22 55.624871 62.293537 23.451318 - C1 24.712704 31.459918 54.840984 - C2 24.849446 32.320674 55.857508 - H11 24.380705 30.497907 54.956376 - H12 24.929363 31.695889 53.868163 - H21 24.632787 32.084704 56.830328 - H22 25.181445 33.282685 55.742115 - C1 73.267178 53.122045 63.561818 - C2 72.756271 53.862847 62.570300 - H11 73.985336 53.461777 64.208219 - H12 72.979964 52.157453 63.751753 - H21 73.043485 54.827439 62.380366 - H22 72.038113 53.523115 61.923899 - C1 24.944605 18.222727 33.096472 - C2 24.166374 17.798551 34.100142 - H11 25.004241 19.202266 32.803299 - H12 25.541399 17.600976 32.543058 - H21 23.569581 18.420302 34.653555 - H22 24.106738 16.819012 34.393314 - C1 55.102301 25.048407 43.693413 - C2 54.192180 24.140564 44.068145 - H11 55.407793 25.174937 42.724048 - H12 55.564486 25.687633 44.346696 - H21 53.729995 23.501337 43.414863 - H22 53.886687 24.014034 45.037510 - C1 59.877011 74.563182 76.015882 - C2 60.330871 75.263248 74.968580 - H11 59.143249 74.900860 76.645621 - H12 60.227946 73.635007 76.269532 - H21 59.979937 76.191423 74.714930 - H22 61.064633 74.925570 74.338841 - C1 24.811958 33.179389 31.145940 - C2 25.694376 34.181596 31.046746 - H11 24.952392 32.259005 30.719120 - H12 23.927212 33.254421 31.656428 - H21 26.579122 34.106564 30.536257 - H22 25.553943 35.101980 31.473566 - C1 60.749975 68.036921 11.556427 - C2 61.268204 69.113921 12.160107 - H11 61.184299 67.109803 11.585036 - H12 59.878529 68.055600 11.018619 - H21 62.139650 69.095243 12.697915 - H22 60.833880 70.041039 12.131498 - C1 73.609923 9.708779 6.346226 - C2 72.418134 9.744098 5.736872 - H11 74.033953 8.849526 6.708010 - H12 74.191157 10.538241 6.498426 - H21 71.836900 8.914637 5.584672 - H22 71.994105 10.603351 5.375088 - C1 1.883620 77.751591 77.114225 - C2 2.014487 78.915852 76.465927 - H11 1.009013 77.442009 77.548075 - H12 2.647841 77.079129 77.227209 - H21 1.250266 79.588313 76.352943 - H22 2.889094 79.225434 76.032077 - C1 68.936563 37.541627 42.796755 - C2 68.528071 38.674331 43.382448 - H11 69.026973 37.431084 41.782551 - H12 69.190713 36.696745 43.316934 - H21 68.273921 39.519214 42.862270 - H22 68.437661 38.784875 44.396652 - C1 45.484646 0.810481 68.349910 - C2 45.686448 1.068512 69.648224 - H11 45.932596 0.035702 67.851852 - H12 44.866478 1.367613 67.752854 - H21 46.304616 0.511380 70.245280 - H22 45.238498 1.843291 70.146282 - C1 22.066245 74.968498 69.280454 - C2 22.213254 73.653621 69.074523 - H11 21.787001 75.371522 70.179675 - H12 22.221487 75.674560 68.554934 - H21 22.058012 72.947558 69.800043 - H22 22.492498 73.250597 68.175302 - C1 59.840290 1.756482 11.944357 - C2 60.927598 2.520759 12.107344 - H11 58.887108 2.084519 12.125573 - H12 59.876339 0.783786 11.625664 - H21 60.891549 3.493456 12.426037 - H22 61.880780 2.192723 11.926128 - C1 67.012838 65.704133 35.736100 - C2 66.940306 64.399678 35.442746 - H11 67.896553 66.206582 35.860987 - H12 66.190304 66.301980 35.858654 - H21 67.762840 63.801831 35.320193 - H22 66.056591 63.897229 35.317859 - C1 19.560556 68.617122 79.401832 - C2 20.830478 69.041563 79.410152 - H11 19.295798 67.627726 79.402652 - H12 18.754148 69.248507 79.393994 - H21 21.636887 68.410178 79.417989 - H22 21.095237 70.030960 79.409331 - C1 28.115467 34.319919 36.209764 - C2 28.030397 33.195617 36.932003 - H11 28.674402 35.130806 36.490936 - H12 27.628287 34.457371 35.319389 - H21 28.517576 33.058166 37.822377 - H22 27.471461 32.384731 36.650830 - C1 6.839750 5.591477 26.795590 - C2 6.065347 6.352547 27.579168 - H11 7.858171 5.537201 26.889799 - H12 6.474529 5.003797 26.040440 - H21 6.430568 6.940226 28.334317 - H22 5.046926 6.406823 27.484959 - C1 75.394577 40.317215 36.091280 - C2 74.479612 39.488897 36.610556 - H11 76.210618 40.654167 36.610457 - H12 75.350301 40.678943 35.134098 - H21 74.523888 39.127169 37.567738 - H22 73.663571 39.151945 36.091379 - C1 58.249062 48.673225 17.906397 - C2 56.915863 48.795620 17.883600 - H11 58.843319 48.815114 17.084369 - H12 58.779347 48.428095 18.747654 - H21 56.385578 49.040750 17.042343 - H22 56.321606 48.653730 18.705628 - C1 12.681412 46.017897 39.692229 - C2 13.831081 46.152612 39.019151 - H11 12.062647 45.207357 39.596534 - H12 12.330443 46.714807 40.355660 - H21 14.182050 45.455702 38.355719 - H22 14.449846 46.963152 39.114846 - C1 74.097184 33.226811 17.810559 - C2 73.885287 31.912980 17.958438 - H11 74.974333 33.621237 17.458363 - H12 73.398768 33.940590 18.038021 - H21 74.583703 31.199201 17.730977 - H22 73.008138 31.518555 18.310634 - C1 48.699955 28.560107 13.358863 - C2 48.926701 27.241012 13.320176 - H11 47.764247 28.973890 13.311539 - H12 49.444403 29.258968 13.438820 - H21 48.182252 26.542151 13.240219 - H22 49.862408 26.827229 13.367500 - C1 37.425612 43.331546 72.986081 - C2 38.475067 42.777634 73.606361 - H11 36.966022 44.187877 73.309314 - H12 36.999997 42.942436 72.139649 - H21 38.900683 43.166745 74.452793 - H22 38.934657 41.921304 73.283128 - C1 17.824318 44.117482 54.835101 - C2 16.641178 44.740333 54.906924 - H11 18.708913 44.603774 54.661853 - H12 17.937689 43.105822 54.947765 - H21 16.527807 45.751994 54.794260 - H22 15.756582 44.254042 55.080172 - C1 8.539005 24.624287 33.519383 - C2 8.855741 25.456450 32.519331 - H11 9.162905 23.886539 33.859207 - H12 7.647941 24.660114 34.023095 - H21 9.746805 25.420623 32.015619 - H22 8.231841 26.194198 32.179507 - C1 45.023149 64.296830 24.670468 - C2 44.767724 64.606933 25.947776 - H11 44.587990 63.508200 24.182920 - H12 45.673756 64.823891 24.080620 - H21 44.117117 64.079873 26.537625 - H22 45.202883 65.395563 26.435325 - C1 61.102464 39.384191 40.736061 - C2 60.759280 40.616659 41.131241 - H11 62.061360 39.026108 40.772113 - H12 60.433041 38.702697 40.366679 - H21 61.428703 41.298152 41.500624 - H22 59.800384 40.974741 41.095189 - C1 19.432096 53.549636 15.174873 - C2 19.094868 54.842215 15.266727 - H11 20.399426 53.222687 15.094980 - H12 18.749217 52.786305 15.177288 - H21 19.777748 55.605545 15.264311 - H22 18.127538 55.169163 15.346620 - C1 76.194549 56.149264 17.038549 - C2 77.211864 56.151362 17.909173 - H11 75.229334 56.373755 17.297329 - H12 76.301668 55.923002 16.045404 - H21 77.104745 56.377624 18.902317 - H22 78.177080 55.926871 17.650392 - C1 51.699575 36.106177 21.337824 - C2 51.463253 36.213952 20.024257 - H11 51.240353 35.416155 21.939478 - H12 52.358133 36.705293 21.844150 - H21 50.804695 35.614837 19.517930 - H22 51.922475 36.903974 19.422602 - C1 25.842304 63.898079 57.561157 - C2 26.043374 63.777562 56.242837 - H11 25.591930 64.781023 58.015829 - H12 25.923076 63.116790 58.218475 - H21 25.962602 64.558851 55.585519 - H22 26.293747 62.894618 55.788164 - C1 62.185654 8.354336 51.106742 - C2 61.846033 9.649346 51.129738 - H11 61.515620 7.592251 51.245614 - H12 63.142154 8.024092 50.948472 - H21 60.889532 9.979589 51.288007 - H22 62.516066 10.411430 50.990865 - C1 73.371958 67.938752 53.053264 - C2 72.939335 68.297905 51.838041 - H11 73.883146 68.567744 53.679412 - H12 73.225684 67.006818 53.452147 - H21 73.085609 69.229838 51.439158 - H22 72.428148 67.668913 51.211894 - C1 20.652395 1.146548 73.481409 - C2 21.748579 1.911797 73.405941 - H11 19.701452 1.524696 73.522823 - H12 20.678717 0.122919 73.503652 - H21 21.722257 2.935426 73.383698 - H22 22.699522 1.533648 73.364527 - C1 71.455027 57.538305 33.792540 - C2 72.320234 58.231331 34.543575 - H11 70.974006 56.694776 34.118242 - H12 71.206254 57.797273 32.833346 - H21 72.569006 57.972363 35.502768 - H22 72.801254 59.074859 34.217873 - C1 15.491143 4.717339 71.099137 - C2 14.395879 5.104852 70.433441 - H11 16.362800 5.254928 71.113836 - H12 15.543331 3.852886 71.645948 - H21 14.343692 5.969305 69.886630 - H22 13.524222 4.567263 70.418742 - C1 1.508222 65.535484 59.360273 - C2 0.929492 66.733605 59.210273 - H11 1.342095 64.924953 60.165666 - H12 2.162501 65.135411 58.681403 - H21 0.275213 67.133678 59.889142 - H22 1.095618 67.344135 58.404879 - C1 43.866304 62.306281 42.355832 - C2 42.867291 62.823074 43.082342 - H11 43.733838 61.888204 41.430268 - H12 44.841429 62.288448 42.668590 - H21 41.892166 62.840907 42.769584 - H22 42.999757 63.241152 44.007906 - C1 51.113702 19.467180 39.091473 - C2 50.101173 19.488793 39.967395 - H11 51.738831 20.262498 38.931203 - H12 51.342631 18.653631 38.512912 - H21 49.872243 20.302342 40.545957 - H22 49.476043 18.693475 40.127665 - C1 47.805316 12.238564 71.212716 - C2 46.587749 12.747664 71.439144 - H11 48.635715 12.814044 71.044600 - H12 48.001922 11.233663 71.189841 - H21 46.391142 13.752565 71.462018 - H22 45.757349 12.172183 71.607259 - C1 14.229258 5.007535 11.088700 - C2 13.014338 4.498258 11.328545 - H11 14.383051 5.943991 10.703470 - H12 15.100241 4.500649 11.271623 - H21 12.143355 5.005144 11.145622 - H22 12.860545 3.561802 11.713775 - C1 63.872246 61.235796 1.519826 - C2 64.322917 61.859159 2.615835 - H11 62.915902 61.334818 1.166831 - H12 64.448452 60.610973 0.948349 - H21 63.746711 62.483982 3.187312 - H22 65.279261 61.760137 2.968830 - C1 20.235324 23.250589 23.734277 - C2 20.061737 24.421607 23.108574 - H11 19.603802 22.451929 23.623257 - H12 21.013265 23.061507 24.373073 - H21 19.283796 24.610690 22.469778 - H22 20.693259 25.220268 23.219594 - C1 20.557151 16.533930 6.103679 - C2 19.881459 16.246114 7.223288 - H11 21.196758 17.329355 6.018790 - H12 20.487485 15.981274 5.244190 - H21 19.951125 16.798770 8.082777 - H22 19.241852 15.450689 7.308178 - C1 66.387347 31.494779 25.010181 - C2 65.922775 32.750578 25.002365 - H11 65.834510 30.686266 24.710711 - H12 67.332047 31.244036 25.316244 - H21 64.978075 33.001321 24.696302 - H22 66.475612 33.559091 25.301835 - C1 4.518445 39.523912 42.643553 - C2 4.939482 40.741350 42.278184 - H11 3.571353 39.176961 42.465662 - H12 5.110397 38.843965 43.129629 - H21 4.347530 41.421296 41.792108 - H22 5.886574 41.088301 42.456075 - C1 69.214307 68.282573 72.837064 - C2 69.451639 69.390780 72.123993 - H11 69.945914 67.757537 73.325011 - H12 68.282513 67.872845 72.950585 - H21 70.383433 69.800508 72.010472 - H22 68.720032 69.915816 71.636045 - C1 32.558841 2.666228 31.243099 - C2 33.746070 2.127360 30.938089 - H11 32.446288 3.619917 31.599208 - H12 31.669979 2.167070 31.144263 - H21 34.634932 2.626518 31.036925 - H22 33.858623 1.173672 30.581980 - C1 62.513724 1.844808 52.930357 - C2 62.383848 1.779829 51.599256 - H11 63.163647 1.259756 53.463572 - H12 61.973351 2.484670 53.519914 - H21 62.924221 1.139967 51.009699 - H22 61.733925 2.364881 51.066041 - C1 79.474682 44.000850 71.629628 - C2 79.717575 45.233872 71.167479 - H11 79.378704 43.779590 72.625035 - H12 79.365781 43.182067 71.024038 - H21 79.826475 46.052655 71.773069 - H22 79.813552 45.455131 70.172072 - C1 48.116467 4.184351 1.401668 - C2 48.437195 5.315179 2.042981 - H11 47.162927 3.952399 1.108471 - H12 48.799475 3.462460 1.153923 - H21 47.754187 6.037070 2.290726 - H22 49.390735 5.547131 2.336178 - C1 78.729138 76.655070 63.447236 - C2 78.842943 77.730894 64.236268 - H11 77.940610 76.501605 62.811880 - H12 79.421671 75.901087 63.417049 - H21 78.150409 78.484876 64.266454 - H22 79.631471 77.884358 64.871624 - C1 26.860730 50.825706 14.173628 - C2 27.316695 52.077534 14.307583 - H11 25.869022 50.594677 14.063426 - H12 27.467835 50.000831 14.170841 - H21 26.709590 52.902409 14.310370 - H22 28.308403 52.308564 14.417785 - C1 54.170303 58.558340 15.385804 - C2 54.597278 59.713497 15.911375 - H11 53.184755 58.354570 15.195602 - H12 54.795700 57.787745 15.132692 - H21 53.971880 60.484091 16.164487 - H22 55.582826 59.917267 16.101577 - C1 27.162090 51.385740 63.063402 - C2 28.443452 50.997988 63.089506 - H11 26.833838 52.217477 62.563935 - H12 26.409526 50.881069 63.540851 - H21 29.196016 51.502659 62.612057 - H22 28.771704 50.166251 63.588974 - C1 37.294397 27.402767 46.302559 - C2 37.447973 28.690043 45.967512 - H11 36.401167 26.905576 46.239751 - H12 38.058089 26.814152 46.647975 - H21 36.684281 29.278657 45.622096 - H22 38.341203 29.187233 46.030320 - C1 62.104303 67.448721 0.810214 - C2 63.371355 67.809942 0.571427 - H11 61.305239 68.077739 0.688410 - H12 61.834621 66.515016 1.133433 - H21 63.641038 68.743646 0.248208 - H22 64.170419 67.180923 0.693231 - C1 34.708721 25.805739 52.210645 - C2 34.959571 24.647262 52.833483 - H11 34.012925 25.907432 51.465978 - H12 35.192928 26.681211 52.429955 - H21 34.475364 23.771791 52.614173 - H22 35.655367 24.545569 53.578150 - C1 10.907939 49.901565 8.146029 - C2 10.417667 48.684313 7.879849 - H11 10.652270 50.444205 8.976197 - H12 11.577148 50.385666 7.540381 - H21 9.748458 48.200212 8.485497 - H22 10.673335 48.141674 7.049681 - C1 22.987075 72.321917 6.562767 - C2 23.770435 71.528434 7.304153 - H11 23.150440 73.326132 6.445011 - H12 22.162952 71.986996 6.055171 - H21 24.594558 71.863355 7.811749 - H22 23.607070 70.524219 7.421909 - C1 72.654571 22.280440 65.087676 - C2 73.682036 23.135809 65.012963 - H11 72.766938 21.275856 65.252564 - H12 71.675548 22.563529 64.985808 - H21 74.661060 22.852721 65.114831 - H22 73.569669 24.140393 64.848075 - C1 39.513365 65.855521 9.098071 - C2 38.714386 66.928085 9.033575 - H11 39.296806 64.962054 8.646603 - H12 40.403856 65.844290 9.603940 - H21 37.823896 66.939316 8.527705 - H22 38.930946 67.821552 9.485042 - C1 34.382292 55.370456 66.496014 - C2 35.329718 54.442481 66.311168 - H11 33.424215 55.149940 66.783183 - H12 34.541223 56.373709 66.364760 - H21 35.170786 53.439228 66.442422 - H22 36.287794 54.662996 66.023999 - C1 43.880511 32.319499 71.332704 - C2 44.415747 33.266047 70.551365 - H11 43.102129 32.491596 71.975750 - H12 44.207427 31.348997 71.348710 - H21 44.088831 34.236548 70.535358 - H22 45.194128 33.093949 69.908319 - C1 53.966675 20.652875 28.542242 - C2 53.497506 21.906735 28.516991 - H11 53.402372 19.833746 28.298125 - H12 54.926717 20.414386 28.807658 - H21 52.537464 22.145225 28.251575 - H22 54.061809 22.725864 28.761107 - C1 7.128126 35.496436 59.265076 - C2 6.664852 36.505675 60.013230 - H11 8.030912 35.519775 58.781923 - H12 6.616108 34.621814 59.117169 - H21 7.176870 37.380298 60.161138 - H22 5.762067 36.482337 60.496384 - C1 59.190358 72.354861 12.052523 - C2 60.066122 73.281688 12.461119 - H11 58.967457 72.183833 11.067603 - H12 58.674560 71.744119 12.692797 - H21 60.581920 73.892430 11.820845 - H22 60.289023 73.452716 13.446039 - C1 10.291462 70.695433 22.993057 - C2 8.993973 70.654727 23.321365 - H11 10.863220 69.858541 22.845717 - H12 10.814123 71.566660 22.863472 - H21 8.471311 69.783500 23.450951 - H22 8.422215 71.491619 23.468705 - C1 28.967268 47.116963 11.376249 - C2 29.364252 48.395139 11.416132 - H11 29.320307 46.436931 10.696600 - H12 28.279375 46.718865 12.022257 - H21 30.052144 48.793236 10.770124 - H22 29.011212 49.075171 12.095781 - C1 16.388327 1.775588 6.247161 - C2 16.141521 0.659676 5.549487 - H11 15.848106 2.058137 7.070162 - H12 17.136727 2.434300 6.012641 - H21 15.393122 0.000963 5.784007 - H22 16.681743 0.377127 4.726486 - C1 38.780936 24.364490 50.285995 - C2 37.582445 24.819107 50.673116 - H11 38.906915 23.642838 49.570208 - H12 39.665874 24.702677 50.675250 - H21 36.697507 24.480921 50.283862 - H22 37.456466 25.540760 51.388903 - C1 64.766598 72.740041 67.429670 - C2 65.430101 71.853802 66.676500 - H11 64.423757 73.637750 67.075295 - H12 64.549782 72.589866 68.419338 - H21 65.646918 72.003977 65.686832 - H22 65.772942 70.956092 67.030875 - C1 10.948819 15.499437 41.287654 - C2 10.441690 14.422850 41.901415 - H11 10.508181 15.948664 40.479547 - H12 11.817215 15.958301 41.578060 - H21 9.573294 13.963986 41.611010 - H22 10.882328 13.973624 42.709523 - C1 55.610557 56.850591 77.667883 - C2 55.438235 58.176832 77.733546 - H11 54.872958 56.198593 77.385305 - H12 56.493508 56.383917 77.895075 - H21 54.555284 58.643506 77.506354 - H22 56.175834 58.828829 78.016125 - C1 72.242050 74.931251 17.647848 - C2 71.637819 73.846890 17.145864 - H11 73.019405 75.410224 17.183836 - H12 71.974357 75.366926 18.535277 - H21 71.905512 73.411214 16.258435 - H22 70.860464 73.367916 17.609876 - C1 6.495083 16.915098 56.974777 - C2 7.033107 15.881843 57.634954 - H11 5.505569 16.965941 56.715392 - H12 7.030779 17.735797 56.677308 - H21 6.497411 15.061144 57.932423 - H22 8.022621 15.831000 57.894339 - C1 63.452509 16.472465 68.531424 - C2 62.181586 16.631507 68.921784 - H11 63.920440 15.562404 68.488609 - H12 64.056590 17.248375 68.244975 - H21 61.577505 15.855596 69.208234 - H22 61.713654 17.541568 68.964600 - C1 11.513772 42.659140 61.699214 - C2 12.382197 43.607437 62.072699 - H11 10.826490 42.241395 62.333357 - H12 11.468544 42.277005 60.750040 - H21 12.427425 43.989572 63.021873 - H22 13.069479 44.025181 61.438556 - C1 26.962111 72.873618 2.638199 - C2 27.488985 72.311058 3.733120 - H11 27.483103 73.502372 2.019943 - H12 25.996707 72.719378 2.332899 - H21 28.454389 72.465298 4.038420 - H22 26.967993 71.682304 4.351375 - C1 17.032413 44.739017 19.802718 - C2 17.957421 45.506411 19.212475 - H11 16.713060 44.879289 20.765703 - H12 16.571530 43.951456 19.337597 - H21 18.418304 46.293973 19.677596 - H22 18.276775 45.366139 18.249489 - C1 3.852711 9.677188 40.786028 - C2 4.799518 8.905964 40.236764 - H11 4.016508 10.640787 41.092054 - H12 2.890292 9.364110 40.943301 - H21 5.761938 9.219042 40.079492 - H22 4.635722 7.942365 39.930738 - C1 54.107114 39.896713 6.215316 - C2 54.922181 40.922984 5.940810 - H11 53.230184 39.995425 6.735176 - H12 54.296541 38.932350 5.927000 - H21 54.732754 41.887346 6.229126 - H22 55.799111 40.824271 5.420950 - C1 41.823886 18.475397 56.035215 - C2 42.231708 17.227709 56.299555 - H11 41.596693 19.161028 56.761367 - H12 41.707085 18.842180 55.086093 - H21 42.348509 16.860926 57.248677 - H22 42.458901 16.542078 55.573403 - C1 55.227945 52.275810 29.326984 - C2 54.025354 52.864620 29.327191 - H11 56.110868 52.794889 29.329703 - H12 55.359395 51.260076 29.324092 - H21 53.893903 53.880354 29.330083 - H22 53.142431 52.345540 29.324472 - C1 2.863275 11.111157 15.702065 - C2 3.730398 10.230540 16.217365 - H11 1.846672 11.015511 15.781895 - H12 3.148469 11.949595 15.187585 - H21 3.445204 9.392102 16.731845 - H22 4.747001 10.326186 16.137535 - C1 41.659501 60.703602 49.535743 - C2 41.965704 60.707632 48.232231 - H11 40.884963 61.241417 49.935554 - H12 42.175761 60.162388 50.235434 - H21 41.449444 61.248846 47.532540 - H22 42.740243 60.169817 47.832421 - C1 31.641998 41.646728 20.760602 - C2 30.405614 41.138504 20.683240 - H11 32.460610 41.100033 21.043449 - H12 31.866264 42.622106 20.543009 - H21 30.181348 40.163127 20.900833 - H22 29.587003 41.685200 20.400393 - C1 50.547528 42.601457 71.052816 - C2 49.424075 43.320615 71.169377 - H11 51.438018 42.871789 71.480544 - H12 50.604660 41.724523 70.526769 - H21 49.366943 44.197550 71.695424 - H22 48.533585 43.050284 70.741648 - C1 1.976668 34.855287 78.402071 - C2 2.370707 34.106664 79.439962 - H11 1.142214 34.652347 77.843945 - H12 2.478753 35.689685 78.084747 - H21 1.868622 33.272266 79.757286 - H22 3.205161 34.309604 79.998088 - C1 28.312526 76.220935 3.004613 - C2 29.575537 76.276853 2.563482 - H11 28.047347 75.818952 3.908546 - H12 27.512367 76.575750 2.472771 - H21 30.375696 75.922038 3.095324 - H22 29.840716 76.678836 1.659549 - C1 48.606015 58.576769 47.373096 - C2 48.382616 57.259515 47.461729 - H11 47.858343 59.276602 47.358107 - H12 49.542123 58.988029 47.313322 - H21 47.446509 56.848256 47.521502 - H22 49.130289 56.559683 47.476717 - C1 69.170849 67.056352 16.403015 - C2 70.406655 66.632975 16.108978 - H11 68.421010 66.434275 16.718871 - H12 68.878298 68.035544 16.335177 - H21 70.699206 65.653784 16.176817 - H22 71.156494 67.255052 15.793122 - C1 56.885962 54.708196 70.068548 - C2 56.780675 56.042636 70.035290 - H11 56.168620 54.075810 69.701790 - H12 57.692114 54.214995 70.463359 - H21 55.974523 56.535837 69.640479 - H22 57.498017 56.675022 70.402048 - C1 52.235458 52.524672 61.690392 - C2 52.776945 53.740923 61.833380 - H11 51.338333 52.357017 61.225566 - H12 52.675843 51.666430 62.034609 - H21 52.336560 54.599165 61.489163 - H22 53.674070 53.908577 62.298206 - C1 1.274803 16.532120 54.488972 - C2 1.654396 15.248347 54.461433 - H11 1.928567 17.311951 54.604982 - H12 0.300854 16.835138 54.396190 - H21 2.628344 14.945329 54.554214 - H22 1.000632 14.468516 54.345422 - C1 27.546459 52.027823 77.893394 - C2 28.760519 52.526721 77.628669 - H11 26.706633 52.606320 77.988465 - H12 27.362235 51.028511 78.021616 - H21 28.944742 53.526033 77.500446 - H22 29.600345 51.948224 77.533598 - C1 74.285490 2.634074 47.596966 - C2 74.985533 3.277059 46.653869 - H11 73.845399 1.721054 47.449596 - H12 74.135102 3.004743 48.539830 - H21 75.135921 2.906390 45.711005 - H22 75.425624 4.190079 46.801239 - C1 2.889005 64.748503 14.763460 - C2 3.504351 65.550492 15.641574 - H11 1.891646 64.815289 14.540257 - H12 3.367325 64.005246 14.245982 - H21 3.026031 66.293749 16.159051 - H22 4.501709 65.483705 15.864777 - C1 63.976619 51.770086 50.292570 - C2 64.145284 52.617307 51.315649 - H11 64.486867 50.886777 50.200828 - H12 63.324104 51.938771 49.521355 - H21 64.797799 52.448621 52.086865 - H22 63.635036 53.500615 51.407391 - C1 60.968599 1.367795 15.150290 - C2 59.765333 1.951413 15.083499 - H11 61.848244 1.890662 15.193166 - H12 61.103898 0.352651 15.163750 - H21 59.630034 2.966557 15.070038 - H22 58.885688 1.428546 15.040623 - C1 30.558259 51.596438 6.433048 - C2 29.401700 51.301083 5.826370 - H11 31.385216 50.993266 6.396589 - H12 30.706848 52.448739 6.981235 - H21 29.253110 50.448783 5.278184 - H22 28.574743 51.904256 5.862829 - C1 60.252707 4.485059 17.337557 - C2 60.965513 4.623076 18.462626 - H11 59.581618 3.726798 17.183658 - H12 60.322550 5.126903 16.542471 - H21 60.895670 3.981232 19.257712 - H22 61.636602 5.381337 18.616525 - C1 50.955930 58.064714 32.052768 - C2 49.629011 58.144190 31.891864 - H11 51.501057 57.223792 31.841366 - H12 51.530048 58.838599 32.399891 - H21 49.054893 57.370305 31.544741 - H22 49.083885 58.985112 32.103266 - C1 43.269673 38.396844 68.031845 - C2 42.698623 37.352929 67.417789 - H11 43.669626 38.348505 68.973495 - H12 43.351395 39.325716 67.608145 - H21 42.616901 36.424057 67.841489 - H22 42.298671 37.401269 66.476139 - C1 62.269366 29.399997 54.678256 - C2 62.605518 28.122500 54.459345 - H11 62.713984 29.986896 55.390203 - H12 61.541206 29.890656 54.150960 - H21 63.333678 27.631841 54.986641 - H22 62.160900 27.535600 53.747398 - C1 75.167154 10.441284 22.902266 - C2 75.937120 11.526362 22.751675 - H11 75.262678 9.784946 23.682714 - H12 74.422171 10.182367 22.248839 - H21 76.682103 11.785279 23.405102 - H22 75.841596 12.182700 21.971227 - C1 5.190319 37.997112 33.001879 - C2 3.921636 38.038484 33.428086 - H11 5.834290 37.230849 33.219009 - H12 5.616469 38.728478 32.425248 - H21 3.495485 37.307119 34.004717 - H22 3.277664 38.804747 33.210956 - C1 20.777650 11.945699 68.803120 - C2 21.102622 10.679016 69.090917 - H11 20.152473 12.207827 68.035366 - H12 21.128716 12.752006 69.328119 - H21 20.751556 9.872708 68.565918 - H22 21.727799 10.416888 69.858671 - C1 69.838123 51.377588 77.488405 - C2 71.074087 51.871031 77.636148 - H11 69.401996 51.210502 76.576879 - H12 69.231725 51.128460 78.275311 - H21 71.680484 52.120159 76.849242 - H22 71.510214 52.038117 78.547674 - C1 27.624412 6.498104 65.115414 - C2 26.854304 5.959492 64.161605 - H11 28.625057 6.681477 64.996716 - H12 27.273347 6.769046 66.038641 - H21 27.205369 5.688550 63.238379 - H22 25.853660 5.776119 64.280304 - C1 25.325759 73.852422 57.330289 - C2 26.307064 74.756184 57.445074 - H11 25.493250 72.850053 57.202988 - H12 24.330546 74.092477 57.360770 - H21 27.302277 74.516130 57.414593 - H22 26.139573 75.758554 57.572375 - C1 77.282015 6.644439 5.870446 - C2 77.439161 5.562086 6.642934 - H11 77.308183 7.603233 6.229657 - H12 77.123295 6.598600 4.859649 - H21 77.597881 5.607925 7.653731 - H22 77.412993 4.603291 6.283723 - C1 62.735959 7.990268 59.899641 - C2 61.711776 7.242476 59.469784 - H11 63.565320 7.601913 60.358275 - H12 62.770488 9.009378 59.803587 - H21 61.677247 6.223366 59.565838 - H22 60.882415 7.630831 59.011149 - C1 41.668004 40.892213 7.790296 - C2 41.293232 42.176972 7.833410 - H11 41.208115 40.151468 8.327700 - H12 42.444010 40.549274 7.216526 - H21 40.517226 42.519911 8.407179 - H22 41.753121 42.917717 7.296006 - C1 21.221570 45.365303 68.870514 - C2 20.118036 44.610122 68.940043 - H11 21.976517 45.327028 69.561596 - H12 21.397444 46.040565 68.120786 - H21 19.942162 43.934859 69.689771 - H22 19.363089 44.648396 68.248961 - C1 14.852097 31.679377 69.519519 - C2 14.080770 30.584870 69.514153 - H11 15.875841 31.648764 69.523382 - H12 14.478961 32.633197 69.520182 - H21 14.453906 29.631050 69.513489 - H22 13.057026 30.615483 69.510290 - C1 42.626753 67.402228 39.954993 - C2 43.516714 67.416072 40.955342 - H11 41.716132 66.937371 40.015668 - H12 42.786700 67.855408 39.050532 - H21 43.356767 66.962892 41.859803 - H22 44.427335 67.880928 40.894667 - C1 16.246587 59.577201 57.860347 - C2 15.323715 59.316319 58.794782 - H11 17.133939 60.048491 58.059085 - H12 16.137669 59.325964 56.873422 - H21 15.432633 59.567556 59.781707 - H22 14.436363 58.845029 58.596044 - C1 4.359713 2.032383 71.946451 - C2 3.826853 0.978897 71.314669 - H11 4.885489 2.770451 71.469146 - H12 4.283400 2.182922 72.956658 - H21 3.903166 0.828359 70.304462 - H22 3.301077 0.240830 71.791974 - C1 29.251257 13.263278 10.739759 - C2 29.063536 11.960706 10.492800 - H11 29.393981 13.962505 10.005106 - H12 29.266875 13.662758 11.682720 - H21 29.047918 11.561226 9.549839 - H22 28.920812 11.261479 11.227453 - C1 4.944751 71.493283 26.647294 - C2 4.405131 71.530850 27.872169 - H11 5.855376 71.070819 26.444094 - H12 4.489291 71.884061 25.817322 - H21 4.860591 71.140072 28.702141 - H22 3.494506 71.953314 28.075368 - C1 61.235476 51.073812 77.911146 - C2 62.496833 51.369625 77.572924 - H11 60.866815 50.118590 77.936502 - H12 60.540194 51.779519 78.171078 - H21 63.192115 50.663918 77.312992 - H22 62.865494 52.324847 77.547568 - C1 38.868206 15.290828 37.789736 - C2 40.066519 15.285832 37.192290 - H11 38.443577 14.459247 38.210648 - H12 38.282069 16.126623 37.872764 - H21 40.652656 14.450036 37.109262 - H22 40.491148 16.117412 36.771377 - C1 31.504702 10.771809 65.400232 - C2 31.915073 10.520075 66.649691 - H11 31.864280 11.544863 64.832697 - H12 30.798981 10.211092 64.913861 - H21 32.620794 11.080793 67.136062 - H22 31.555495 9.747022 67.217226 - C1 41.944866 50.441258 29.281146 - C2 43.053741 50.402716 30.030699 - H11 41.449710 51.307351 29.049395 - H12 41.504695 49.607675 28.880654 - H21 43.493912 51.236299 30.431190 - H22 43.548897 49.536624 30.262450 - C1 46.133549 28.837881 51.624780 - C2 45.269375 28.966320 50.610075 - H11 47.150679 28.847663 51.504976 - H12 45.845341 28.719761 52.600479 - H21 45.557583 29.084440 49.634376 - H22 44.252244 28.956538 50.729878 - C1 47.745114 38.750052 41.881833 - C2 46.709202 39.352965 42.478745 - H11 48.055599 38.970644 40.931075 - H12 48.308412 38.020910 42.329103 - H21 46.145904 40.082108 42.031475 - H22 46.398717 39.132373 43.429503 - C1 1.355998 38.746448 77.831667 - C2 2.076732 39.873028 77.897080 - H11 0.355244 38.703087 78.045244 - H12 1.748819 37.839548 77.562913 - H21 1.683911 40.779928 78.165834 - H22 3.077486 39.916389 77.683503 - C1 3.378819 58.290441 9.844625 - C2 4.162325 58.469762 10.915551 - H11 2.780607 57.469467 9.713677 - H12 3.316151 58.960160 9.072256 - H21 4.224992 57.800044 11.687920 - H22 4.760537 59.290737 11.046499 - C1 10.569278 72.191971 30.072752 - C2 10.768966 70.988021 30.623707 - H11 10.162460 72.984109 30.578737 - H12 10.807660 72.415352 29.102042 - H21 10.530584 70.764640 31.594418 - H22 11.175784 70.195883 30.117723 - C1 63.749962 67.502203 53.905733 - C2 65.076633 67.348160 54.001314 - H11 63.211569 68.141454 54.497759 - H12 63.169320 66.992886 53.233085 - H21 65.657274 67.857477 54.673963 - H22 65.615026 66.708909 53.409288 - C1 30.281742 50.350306 36.390350 - C2 29.607392 50.685127 35.283071 - H11 31.133613 50.827940 36.698871 - H12 29.998678 49.590254 37.015810 - H21 29.890456 51.445180 34.657611 - H22 28.755521 50.207494 34.974550 - C1 35.510983 5.374778 29.318361 - C2 35.929524 4.108628 29.197488 - H11 34.525993 5.651104 29.268938 - H12 36.142936 6.166436 29.469740 - H21 35.297571 3.316970 29.046110 - H22 36.914514 3.832302 29.246912 - C1 3.030935 9.730105 5.209992 - C2 1.693084 9.744779 5.263463 - H11 3.601095 10.574114 5.102429 - H12 3.589240 8.873718 5.272453 - H21 1.134779 10.601165 5.201003 - H22 1.122924 8.900769 5.371027 - C1 21.188861 64.569026 51.116089 - C2 20.654259 65.775191 50.887425 - H11 22.104158 64.430902 51.554446 - H12 20.724496 63.689760 50.870608 - H21 21.118625 66.654456 51.132906 - H22 19.738962 65.913315 50.449068 - C1 30.688283 65.341426 11.081817 - C2 32.010131 65.197429 10.924002 - H11 30.123078 66.000128 10.538073 - H12 30.138523 64.804184 11.758676 - H21 32.559891 65.734671 10.247143 - H22 32.575336 64.538726 11.467746 - C1 51.222566 47.326276 55.790029 - C2 50.765410 46.206085 55.216356 - H11 52.189142 47.444223 56.107556 - H12 50.641597 48.153200 55.956389 - H21 51.346379 45.379161 55.049996 - H22 49.798835 46.088138 54.898828 - C1 58.018354 45.765783 46.075456 - C2 58.460975 44.513116 46.242290 - H11 58.636217 46.581128 46.025834 - H12 57.027146 46.007051 45.984356 - H21 59.452183 44.271848 46.333390 - H22 57.843112 43.697771 46.291913 - C1 70.358909 35.649357 64.645351 - C2 71.248634 36.567989 65.042122 - H11 70.589372 34.660253 64.512825 - H12 69.377971 35.863605 64.443205 - H21 72.229571 36.353741 65.244269 - H22 71.018171 37.557093 65.174649 - C1 23.466920 43.620268 37.126682 - C2 22.187703 43.848387 37.449926 - H11 24.208779 44.318772 37.230320 - H12 23.804068 42.729347 36.750391 - H21 21.850555 44.739308 37.826218 - H22 21.445844 43.149883 37.346289 - C1 13.708672 21.926212 58.637331 - C2 13.701043 23.254634 58.469526 - H11 14.132046 21.275090 57.969650 - H12 13.291733 21.456824 59.446552 - H21 14.117982 23.724023 57.660305 - H22 13.277669 23.905757 59.137207 - C1 17.379531 52.533631 11.815826 - C2 18.497368 52.921750 11.189149 - H11 16.439979 52.672321 11.432405 - H12 17.376197 52.067567 12.727844 - H21 18.500702 53.387814 10.277131 - H22 19.436919 52.783061 11.572570 - C1 14.780879 65.541996 24.926770 - C2 15.372708 64.628263 25.706354 - H11 13.784430 65.772075 24.982956 - H12 15.278126 66.082643 24.213012 - H21 14.875461 64.087616 26.420112 - H22 16.369157 64.398184 25.650167 - C1 49.702117 11.204574 0.940667 - C2 48.699988 12.092431 0.959855 - H11 49.559446 10.193639 0.859063 - H12 50.690075 11.466610 1.006088 - H21 47.712030 11.830396 0.894434 - H22 48.842660 13.103366 1.041459 - C1 39.667404 5.755579 44.311969 - C2 38.834974 6.804173 44.332688 - H11 40.684723 5.840430 44.394834 - H12 39.352233 4.786248 44.211627 - H21 39.150145 7.773504 44.433029 - H22 37.817655 6.719322 44.249823 - C1 56.689404 42.266928 73.264819 - C2 56.770175 41.856533 74.536815 - H11 55.838563 42.190694 72.699786 - H12 57.472116 42.689325 72.756935 - H21 55.987463 41.434136 75.044699 - H22 57.621016 41.932767 75.101847 - C1 20.306384 2.040341 29.758701 - C2 21.151285 1.002364 29.799506 - H11 19.289391 1.938421 29.692813 - H12 20.610710 3.017786 29.790170 - H21 20.846959 0.024919 29.768037 - H22 22.168278 1.104284 29.865394 - C1 35.219708 17.553670 44.150803 - C2 35.099554 16.725755 45.196289 - H11 35.801851 17.349943 43.333118 - H12 34.738912 18.455735 44.086630 - H21 35.580350 15.823690 45.260462 - H22 34.517411 16.929482 46.013974 - C1 39.804245 48.239863 33.780065 - C2 39.962203 47.472278 32.694346 - H11 38.889599 48.528479 34.139406 - H12 40.585656 48.598696 34.336517 - H21 39.180792 47.113445 32.137894 - H22 40.876849 47.183661 32.335005 - C1 35.949577 51.336397 34.591618 - C2 35.702594 50.662731 35.722147 - H11 35.950903 52.358888 34.532344 - H12 36.156577 50.882136 33.697302 - H21 35.495593 51.116992 36.616463 - H22 35.701267 49.640240 35.781421 - C1 73.386173 10.794254 47.974112 - C2 73.011217 10.150849 49.086928 - H11 73.131154 10.486894 47.030980 - H12 73.957464 11.644319 47.978595 - H21 72.439926 9.300784 49.082446 - H22 73.266236 10.458208 50.030061 - C1 7.534276 17.014457 46.979613 - C2 6.743997 18.058435 46.699451 - H11 7.937074 16.843581 47.905658 - H12 7.798070 16.304747 46.289882 - H21 6.480202 18.768144 47.389182 - H22 6.341199 18.229310 45.773406 - C1 6.194632 51.875830 35.758525 - C2 5.291856 52.796103 36.120484 - H11 7.091844 51.746776 36.235347 - H12 6.058902 51.228642 34.976394 - H21 5.427586 53.443292 36.902615 - H22 4.394644 52.925157 35.643662 - C1 42.609815 21.367482 50.911043 - C2 42.294860 20.094295 51.180705 - H11 43.240820 21.644841 50.153476 - H12 42.244473 22.164045 51.441153 - H21 42.660202 19.297732 50.650595 - H22 41.663855 19.816935 51.938273 - C1 31.919471 69.590868 5.090947 - C2 32.998901 68.844616 5.357142 - H11 31.957343 70.474971 4.575262 - H12 30.971110 69.336222 5.382099 - H21 33.947263 69.099263 5.065991 - H22 32.961029 67.960513 5.872827 - C1 74.880594 64.409645 4.596804 - C2 73.917861 65.340115 4.579741 - H11 75.419685 64.170121 5.434070 - H12 75.153559 63.864324 3.773931 - H21 73.644896 65.885436 5.402614 - H22 73.378770 65.579639 3.742476 - C1 43.887497 7.236466 70.138384 - C2 43.871856 7.488398 71.453377 - H11 44.413133 7.797952 69.462037 - H12 43.375054 6.462478 69.705546 - H21 44.384299 8.262386 71.886214 - H22 43.346221 6.926912 72.129723 - C1 69.904799 10.670750 24.495011 - C2 71.109535 11.239609 24.361103 - H11 69.754771 9.657612 24.488134 - H12 69.038643 11.204060 24.614838 - H21 71.975690 10.706300 24.241276 - H22 71.259562 12.252747 24.367980 - C1 61.279231 33.215938 42.441044 - C2 61.350993 34.196568 43.349965 - H11 60.401748 32.904541 42.014361 - H12 62.096184 32.700184 42.101060 - H21 60.534040 34.712322 43.689948 - H22 62.228477 34.507965 43.776647 - C1 77.078552 22.007808 0.769677 - C2 77.299364 22.445641 2.015656 - H11 77.257961 21.045227 0.469253 - H12 76.712889 22.601080 0.019128 - H21 77.665026 21.852369 2.766205 - H22 77.119954 23.408222 2.316080 - C1 17.167773 29.206659 49.266131 - C2 16.874557 27.977714 48.822691 - H11 16.458901 29.885250 49.559423 - H12 18.123968 29.564673 49.346877 - H21 15.918362 27.619700 48.741946 - H22 17.583429 27.299124 48.529400 - C1 56.285388 75.760036 65.541539 - C2 57.491725 76.294983 65.768486 - H11 55.410888 76.288438 65.612560 - H12 56.142355 74.780410 65.279089 - H21 57.634758 77.274608 66.030935 - H22 58.366225 75.766581 65.697464 - C1 29.619152 53.639119 26.019953 - C2 30.160296 52.567146 25.427535 - H11 29.799618 54.601550 25.719683 - H12 28.982237 53.580887 26.819923 - H21 30.797211 52.625379 24.627565 - H22 29.979830 51.604715 25.727805 - C1 44.166313 35.927792 16.172669 - C2 43.201044 36.658890 15.601116 - H11 45.037044 36.326784 16.535485 - H12 44.109776 34.912125 16.291953 - H21 43.257581 37.674556 15.481832 - H22 42.330313 36.259897 15.238300 - C1 19.248037 5.826676 52.400722 - C2 18.906843 4.532151 52.427409 - H11 19.229538 6.432688 53.226199 - H12 19.554331 6.312584 51.552736 - H21 18.600549 4.046243 53.275396 - H22 18.925342 3.926139 51.601933 - C1 19.736178 23.573457 34.091039 - C2 21.038131 23.326298 33.899330 - H11 19.318947 24.504526 34.001415 - H12 19.055225 22.850865 34.342369 - H21 21.719085 24.048890 33.648001 - H22 21.455363 22.395229 33.988955 - C1 63.428703 19.567905 24.366196 - C2 64.197980 20.532273 24.886894 - H11 63.564803 18.571226 24.558843 - H12 62.643726 19.751147 23.734344 - H21 64.982958 20.349031 25.518746 - H22 64.061881 21.528952 24.694247 - C1 12.645605 26.360708 29.366021 - C2 12.956772 27.415524 30.129865 - H11 12.519317 26.416030 28.351134 - H12 12.509424 25.415657 29.736612 - H21 13.092952 28.360575 29.759273 - H22 13.083060 27.360202 31.144751 - C1 10.775171 46.710914 13.614566 - C2 10.605139 47.035632 14.902420 - H11 10.316360 47.203496 12.842647 - H12 11.377403 45.944436 13.300192 - H21 10.002907 47.802111 15.216794 - H22 11.063950 46.543050 15.674339 - C1 71.419426 45.898638 5.344489 - C2 72.200460 46.650606 6.130270 - H11 70.881134 45.096512 5.684841 - H12 71.298924 46.066486 4.341339 - H21 72.320963 46.482758 7.133420 - H22 72.738752 47.452732 5.789918 - C1 7.721322 57.149270 4.607244 - C2 7.472224 58.431562 4.312970 - H11 7.388681 56.364604 4.039218 - H12 8.264073 56.852334 5.423487 - H21 6.929473 58.728498 3.496727 - H22 7.804864 59.216228 4.880996 - C1 13.427616 65.132437 57.100003 - C2 12.440474 65.527250 56.286005 - H11 14.100335 65.776836 57.525684 - H12 13.587543 64.155018 57.360923 - H21 12.280547 66.504669 56.025085 - H22 11.767755 64.882851 55.860324 - C1 7.850832 64.679881 64.164247 - C2 9.003566 65.360289 64.198468 - H11 6.930836 65.128828 64.131743 - H12 7.798509 63.657016 64.167885 - H21 9.055890 66.383154 64.194829 - H22 9.923563 64.911341 64.230972 - C1 2.595337 27.739078 45.815122 - C2 1.671557 27.170289 46.599998 - H11 2.387281 28.491474 45.152087 - H12 3.582595 27.466449 45.816122 - H21 0.684300 27.442917 46.598998 - H22 1.879614 26.417892 47.263033 - C1 72.145962 10.826428 29.308959 - C2 71.467415 11.861643 28.798250 - H11 72.593926 10.843924 30.229842 - H12 72.270346 9.935737 28.818854 - H21 71.343031 12.752334 29.288354 - H22 71.019450 11.844147 27.877367 - C1 64.922657 28.623763 15.401653 - C2 64.228011 28.430918 16.530014 - H11 65.792811 28.129864 15.182792 - H12 64.638431 29.280326 14.668751 - H21 64.512238 27.774356 17.262916 - H22 63.357857 28.924817 16.748874 - C1 63.804498 28.822925 68.574986 - C2 64.109040 27.597941 68.128231 - H11 64.465754 29.605065 68.573702 - H12 62.886365 29.074047 68.953103 - H21 65.027173 27.346818 67.750114 - H22 63.447784 26.815801 68.129516 - C1 49.359825 33.108967 21.414071 - C2 48.628953 34.158745 21.018199 - H11 48.953852 32.209942 21.689649 - H12 50.382281 33.122515 21.472408 - H21 47.606497 34.145197 20.959862 - H22 49.034926 35.057770 20.742621 - C1 47.287302 19.747738 33.302294 - C2 45.953469 19.664292 33.385032 - H11 47.832573 19.336670 32.538942 - H12 47.867108 20.229193 33.995858 - H21 45.373663 19.182837 32.691468 - H22 45.408198 20.075361 34.148384 - C1 20.803249 7.143817 39.882737 - C2 19.566002 7.127480 40.394474 - H11 21.346654 6.296888 39.691885 - H12 21.303449 8.004527 39.641944 - H21 19.065802 6.266769 40.635267 - H22 19.022597 7.974409 40.585327 - C1 48.251338 70.279391 31.424040 - C2 49.156067 69.881663 30.520603 - H11 48.345396 71.135509 31.978314 - H12 47.394149 69.758753 31.631808 - H21 50.013255 70.402301 30.312836 - H22 49.062008 69.025545 29.966329 - C1 51.925486 44.404591 46.168815 - C2 50.631653 44.625487 45.904008 - H11 52.424474 44.840450 46.949867 - H12 52.517834 43.782409 45.611126 - H21 50.039305 45.247669 46.461698 - H22 50.132665 44.189628 45.122957 - C1 78.583297 32.443675 30.282834 - C2 77.286348 32.122016 30.196940 - H11 79.133100 32.348294 31.141684 - H12 79.127460 32.810372 29.496434 - H21 76.742185 31.755320 30.983340 - H22 76.736545 32.217397 29.338090 - C1 8.764308 57.748285 53.964295 - C2 10.096576 57.628666 54.024903 - H11 8.287381 58.598021 53.648869 - H12 8.117478 56.999447 54.228599 - H21 10.743406 58.377504 53.760599 - H22 10.573503 56.778930 54.340329 - C1 67.758697 47.671412 41.867843 - C2 67.896082 48.964585 42.186823 - H11 67.413704 47.347376 40.959557 - H12 67.987808 46.904667 42.507073 - H21 67.666971 49.731330 41.547593 - H22 68.241076 49.288621 43.095109 - C1 48.040583 72.465296 18.067365 - C2 48.831919 71.472120 17.642735 - H11 48.386532 73.397843 18.311659 - H12 47.027150 72.370484 18.181244 - H21 49.845351 71.566933 17.528857 - H22 48.485970 70.539573 17.398442 - C1 49.119542 3.321990 49.115032 - C2 49.806141 4.344587 49.640198 - H11 49.453431 2.765168 48.322902 - H12 48.206513 3.016261 49.464191 - H21 50.719169 4.650316 49.291039 - H22 49.472251 4.901408 50.432328 - C1 73.804063 17.926674 24.372109 - C2 73.292626 18.345376 25.536601 - H11 74.187119 16.987695 24.228617 - H12 73.852398 18.512482 23.533362 - H21 73.244291 17.759568 26.375348 - H22 72.909570 19.284355 25.680092 - C1 43.381651 74.271718 25.878720 - C2 42.894187 74.607263 27.079849 - H11 43.343280 73.321218 25.499140 - H12 43.831192 74.939189 25.245159 - H21 42.444646 73.939792 27.713409 - H22 42.932558 75.557763 27.459429 - C1 65.796250 5.281625 18.008767 - C2 65.510713 4.031901 17.622013 - H11 65.953540 6.053367 17.354033 - H12 65.879809 5.564013 18.989725 - H21 65.427155 3.749512 16.641055 - H22 65.353424 3.260158 18.276748 - C1 42.563988 31.310973 52.605013 - C2 43.254708 32.292762 53.198240 - H11 42.932029 30.749023 51.831863 - H12 41.613330 31.044794 52.877782 - H21 44.205365 32.558941 52.925471 - H22 42.886666 32.854712 53.971390 - C1 36.100294 29.073945 48.840675 - C2 34.801430 28.778565 48.977146 - H11 36.626509 29.633136 49.518470 - H12 36.669658 28.763903 48.047768 - H21 34.232065 29.088607 49.770054 - H22 34.275215 28.219373 48.299351 - C1 16.321997 5.852634 15.072798 - C2 15.163813 5.636253 14.436629 - H11 16.465189 5.655806 16.067663 - H12 17.155721 6.231978 14.614534 - H21 14.330089 5.256909 14.894892 - H22 15.020620 5.833082 13.441763 - C1 11.963124 15.010492 62.089563 - C2 12.546106 13.932646 62.629286 - H11 10.948307 15.122339 62.008072 - H12 12.486201 15.807798 61.715803 - H21 12.023028 13.135340 63.003047 - H22 13.560923 13.820799 62.710777 - C1 20.147885 66.637862 67.502127 - C2 21.317491 67.255349 67.293194 - H11 19.249803 67.128489 67.543815 - H12 20.059416 65.626391 67.636672 - H21 21.405960 68.266821 67.158649 - H22 22.215573 66.764723 67.251505 - C1 17.804664 9.606720 30.533566 - C2 17.719011 8.295711 30.275036 - H11 18.208258 10.285700 29.881567 - H12 17.473318 10.033566 31.403633 - H21 18.050357 7.868865 29.404969 - H22 17.315418 7.616731 30.927035 - C1 78.655769 46.629286 54.757145 - C2 78.192198 45.484226 54.240560 - H11 78.128025 47.507023 54.748903 - H12 79.574532 46.717397 55.201123 - H21 77.273435 45.396116 53.796583 - H22 78.719942 44.606490 54.248802 - C1 10.149778 46.143595 10.119351 - C2 9.594499 44.941878 10.320506 - H11 9.688246 47.026107 10.358444 - H12 11.079682 46.274720 9.710587 - H21 8.664595 44.810753 10.729270 - H22 10.056030 44.059366 10.081414 - C1 35.263783 38.004408 57.993765 - C2 36.399609 37.343012 57.738076 - H11 34.711528 37.869904 58.845779 - H12 34.857981 38.696793 57.357424 - H21 36.805411 36.650626 58.374417 - H22 36.951864 37.477516 56.886062 - C1 70.382569 59.433050 40.189444 - C2 71.465335 58.664197 40.017968 - H11 69.423767 59.092209 40.073126 - H12 70.428068 60.422411 40.450401 - H21 71.419836 57.674836 39.757011 - H22 72.424137 59.005038 40.134286 - C1 31.355275 55.630030 30.217667 - C2 32.245829 54.633497 30.135463 - H11 31.617166 56.619194 30.262066 - H12 30.342210 55.481432 30.242606 - H21 33.258893 54.782095 30.110523 - H22 31.983937 53.644333 30.091064 - C1 17.664376 59.086183 20.517920 - C2 17.690787 60.423153 20.586741 - H11 16.821885 58.528591 20.686153 - H12 18.484591 58.516054 20.291637 - H21 16.870572 60.993282 20.813024 - H22 18.533278 60.980745 20.418508 - C1 65.891190 77.847981 73.920562 - C2 66.084338 77.409371 75.170857 - H11 64.989870 77.796270 73.436878 - H12 66.629592 78.269655 73.349636 - H21 65.345936 76.987697 75.741784 - H22 66.985659 77.461081 75.654542 - C1 11.029744 62.810065 70.063349 - C2 11.034116 61.497145 70.326301 - H11 10.174795 63.351628 69.905943 - H12 11.881005 63.375938 69.998957 - H21 10.182855 60.931272 70.390692 - H22 11.889064 60.955583 70.483707 - C1 48.815436 15.812040 44.111147 - C2 49.673903 15.768702 45.137830 - H11 48.134322 16.564906 43.975940 - H12 48.772441 15.095730 43.380356 - H21 49.716898 16.485013 45.868620 - H22 50.355017 15.015837 45.273036 - C1 59.419318 42.167323 13.968977 - C2 60.466239 42.979361 13.775400 - H11 58.494028 42.332029 13.561897 - H12 59.461540 41.317670 14.539338 - H21 60.424017 43.829014 13.205040 - H22 61.391529 42.814655 14.182481 - C1 20.699955 73.354322 53.034549 - C2 21.444844 72.282271 52.736609 - H11 19.986000 73.737658 52.408190 - H12 20.785604 73.875250 53.912217 - H21 21.359195 71.761342 51.858940 - H22 22.158799 71.898934 53.362967 - C1 31.600507 38.541602 27.596170 - C2 30.669087 38.621324 26.637513 - H11 31.523849 39.018917 28.499108 - H12 32.462808 37.997044 27.501849 - H21 29.806785 39.165882 26.731834 - H22 30.745744 38.144009 25.734574 - C1 70.984111 18.275804 3.071668 - C2 70.007198 18.035754 3.955374 - H11 71.299345 19.217299 2.820234 - H12 71.492895 17.536790 2.577704 - H21 69.498414 18.774768 4.449338 - H22 69.691964 17.094259 4.206808 - C1 23.417934 46.799072 26.241177 - C2 23.044894 48.084872 26.219278 - H11 22.824816 46.033245 25.908424 - H12 24.325708 46.480337 26.592402 - H21 22.137121 48.403606 25.868053 - H22 23.638012 48.850698 26.552031 - C1 73.643991 1.854793 26.141801 - C2 74.415102 2.949214 26.118312 - H11 73.588124 1.186620 25.367574 - H12 73.049434 1.599832 26.935842 - H21 75.009659 3.204175 25.324271 - H22 74.470969 3.617387 26.892538 - C1 11.090998 73.729390 20.803661 - C2 10.175784 72.985218 20.170011 - H11 11.753924 73.349453 21.485702 - H12 11.200046 74.737029 20.656097 - H21 10.066735 71.977578 20.317575 - H22 9.512857 73.365155 19.487970 - C1 65.593952 21.118524 2.153587 - C2 65.494619 20.779619 0.862000 - H11 64.783747 21.274713 2.760362 - H12 66.487944 21.248197 2.636254 - H21 64.600627 20.649946 0.379334 - H22 66.304824 20.623429 0.255225 - C1 24.304221 51.187099 66.580686 - C2 23.286496 52.019914 66.832830 - H11 25.288677 51.454677 66.671531 - H12 24.178207 50.217050 66.277159 - H21 23.412510 52.989963 67.136356 - H22 22.302040 51.752336 66.741985 - C1 57.054002 17.634753 4.431546 - C2 57.845121 18.710816 4.335944 - H11 56.111898 17.589211 4.032334 - H12 57.328804 16.772645 4.911399 - H21 57.570318 19.572923 3.856091 - H22 58.787224 18.756358 4.735156 - C1 43.007439 39.321477 20.030126 - C2 42.915500 40.126468 21.096173 - H11 43.445659 38.396152 20.057341 - H12 42.646770 39.567799 19.103710 - H21 43.276169 39.880146 22.022589 - H22 42.477280 41.051793 21.068958 - C1 66.206498 63.028620 17.222710 - C2 65.181180 63.863278 17.434819 - H11 66.329913 62.146009 17.727458 - H12 66.947929 63.207204 16.539050 - H21 64.439749 63.684693 18.118479 - H22 65.057765 64.745888 16.930072 - C1 7.565612 32.165768 49.031309 - C2 8.179631 33.252865 48.547447 - H11 8.060642 31.392945 49.485944 - H12 6.552662 32.021636 48.984807 - H21 9.192581 33.396998 48.593949 - H22 7.684601 34.025688 48.092812 - C1 50.806819 39.457610 1.021789 - C2 51.597670 38.377208 1.007461 - H11 49.784279 39.409438 0.988682 - H12 51.162282 40.417093 1.066982 - H21 51.242206 37.417725 0.962268 - H22 52.620209 38.425381 1.040568 - C1 9.309972 17.982330 30.068825 - C2 8.762888 16.826207 29.672594 - H11 9.193627 18.864974 29.562458 - H12 9.887776 18.074866 30.909410 - H21 8.185083 16.733672 28.832009 - H22 8.879232 15.943563 30.178961 - C1 20.787834 28.071291 60.654777 - C2 20.064147 29.018194 61.265164 - H11 21.501963 27.511957 61.130351 - H12 20.684129 27.831920 59.664347 - H21 20.167852 29.257565 62.255593 - H22 19.350018 29.577527 60.789590 - C1 12.340580 78.234949 55.288629 - C2 11.227331 78.017078 56.000057 - H11 12.503192 77.837903 54.358621 - H12 13.116984 78.815768 55.618555 - H21 10.450928 77.436259 55.670131 - H22 11.064719 78.414124 56.930065 - C1 28.554232 6.668410 67.966604 - C2 29.254285 5.527790 67.923793 - H11 28.856756 7.534135 67.510530 - H12 27.661221 6.764787 68.458789 - H21 30.147297 5.431413 67.431608 - H22 28.951762 4.662065 68.379867 - C1 61.692058 39.472927 21.478875 - C2 62.065408 40.580576 20.825694 - H11 61.119065 38.735442 21.058401 - H12 61.950133 39.276121 22.450301 - H21 61.807332 40.777382 19.854269 - H22 62.638400 41.318062 21.246169 - C1 12.732059 32.364265 2.573186 - C2 11.404633 32.295552 2.411508 - H11 13.403763 32.113394 1.841831 - H12 13.180026 32.673094 3.440916 - H21 10.956666 31.986723 1.543779 - H22 10.732928 32.546423 3.142864 - C1 26.244177 35.612533 2.620514 - C2 27.206311 35.456395 1.702451 - H11 25.781218 36.506931 2.806861 - H12 25.895585 34.849836 3.208545 - H21 27.554903 36.219092 1.114419 - H22 27.669270 34.561997 1.516104 - C1 67.445336 78.226740 64.484068 - C2 66.908368 77.123029 65.019239 - H11 68.454040 78.370755 64.380246 - H12 66.889560 79.013695 64.136479 - H21 67.464144 76.336074 65.366829 - H22 65.899663 76.979014 65.123062 - C1 78.402648 56.186269 11.350052 - C2 78.253721 54.875909 11.118328 - H11 78.293203 56.903592 10.627229 - H12 78.637712 56.574224 12.268333 - H21 78.018657 54.487954 10.200047 - H22 78.363166 54.158586 11.841151 - C1 61.632455 38.423277 5.270807 - C2 60.763567 39.380146 4.921012 - H11 61.975669 37.707928 4.623131 - H12 62.022139 38.331515 6.213531 - H21 60.373882 39.471908 3.978288 - H22 60.420353 40.095494 5.568689 - C1 7.860160 19.271835 42.399107 - C2 7.072984 18.314781 42.906378 - H11 8.878408 19.187011 42.328538 - H12 7.505887 20.163925 42.041797 - H21 7.427257 17.422691 43.263688 - H22 6.054736 18.399605 42.976947 - C1 69.856904 63.479525 9.222674 - C2 68.611912 63.788933 9.606315 - H11 70.484864 64.140701 8.756287 - H12 70.279085 62.557365 9.365463 - H21 68.189731 64.711093 9.463526 - H22 67.983953 63.127757 10.072702 - C1 17.769326 48.281076 21.555333 - C2 18.268754 47.279007 22.289738 - H11 17.609839 49.224321 21.921197 - H12 17.507550 48.183067 20.570005 - H21 18.530530 47.377016 23.275066 - H22 18.428241 46.335762 21.923873 - C1 17.521888 46.051716 28.925489 - C2 17.896999 46.497237 27.719784 - H11 17.008970 45.177029 29.069856 - H12 17.718403 46.550611 29.798123 - H21 17.700484 45.998343 26.847150 - H22 18.409916 47.371924 27.575418 - C1 26.801146 64.254449 12.097853 - C2 25.535387 64.690871 12.115461 - H11 27.061172 63.284011 11.898752 - H12 27.608777 64.856768 12.282102 - H21 24.727756 64.088552 11.931212 - H22 25.275362 65.661309 12.314562 - C1 53.703777 10.351674 4.839083 - C2 52.619897 11.001346 5.281860 - H11 53.701437 9.360987 4.579200 - H12 54.620359 10.794367 4.725488 - H21 51.703315 10.558653 5.395455 - H22 52.622236 11.992032 5.541742 - C1 37.137315 38.446157 54.349853 - C2 37.408881 39.075052 53.199347 - H11 36.222719 38.479835 54.809618 - H12 37.822847 37.882012 54.860528 - H21 36.723349 39.639197 52.688671 - H22 38.323477 39.041374 52.739582 - C1 55.599686 70.820901 15.377027 - C2 54.741562 70.732627 16.401112 - H11 56.150128 71.659991 15.172221 - H12 55.773064 70.056270 14.718026 - H21 54.568184 71.497259 17.060114 - H22 54.191120 69.893537 16.605918 - C1 17.526341 22.731937 1.906455 - C2 17.865319 21.441296 2.017175 - H11 16.556787 23.060098 1.870680 - H12 18.209970 23.492421 1.848838 - H21 17.181690 20.680812 2.074792 - H22 18.834873 21.113135 2.052950 - C1 34.097808 8.796385 68.772432 - C2 34.892076 9.872949 68.827836 - H11 33.078834 8.840984 68.865742 - H12 34.446824 7.843716 68.632388 - H21 34.543060 10.825618 68.967879 - H22 35.911050 9.828350 68.734525 - C1 60.946794 63.231825 72.344503 - C2 62.253629 63.449421 72.538808 - H11 60.307781 62.931889 73.086598 - H12 60.483503 63.348222 71.438513 - H21 62.716920 63.333024 73.444797 - H22 62.892642 63.749357 71.796713 - C1 54.902971 28.779128 43.007308 - C2 54.966537 29.843963 42.197983 - H11 54.503448 28.809275 43.949898 - H12 55.248877 27.850803 42.747376 - H21 54.620631 30.772288 42.457915 - H22 55.366060 29.813816 41.255393 - C1 0.229781 47.059384 31.226107 - C2 0.237462 45.723902 31.129405 - H11 0.387336 47.562930 32.103957 - H12 0.065748 47.682303 30.429823 - H21 0.401495 45.100982 31.925689 - H22 0.079907 45.220356 30.251555 - C1 70.220985 29.246484 37.297574 - C2 70.858094 29.570010 38.429981 - H11 69.220564 29.406185 37.147057 - H12 70.684012 28.813891 36.492917 - H21 70.395068 30.002603 39.234638 - H22 71.858516 29.410308 38.580497 - C1 60.544323 41.057521 37.139645 - C2 61.816908 40.914342 37.530730 - H11 59.780026 41.293145 37.779437 - H12 60.235207 40.942667 36.169975 - H21 62.126025 41.029196 38.500400 - H22 62.581206 40.678719 36.890938 - C1 7.385966 55.097720 56.755726 - C2 8.534538 54.439151 56.955703 - H11 6.625477 55.127699 57.441117 - H12 7.177645 55.623238 55.901655 - H21 8.742858 53.913633 57.809774 - H22 9.295026 54.409172 56.270311 - C1 51.845029 6.023950 24.389002 - C2 52.145689 5.864204 23.094010 - H11 52.081535 6.864616 24.924118 - H12 51.354919 5.318027 24.946201 - H21 52.635799 6.570126 22.536812 - H22 51.909183 5.023538 22.558894 - C1 2.296128 56.183154 23.894974 - C2 2.116690 57.229977 24.710379 - H11 2.075741 56.202006 22.894936 - H12 2.667870 55.281317 24.207227 - H21 1.744949 58.131814 24.398127 - H22 2.337077 57.211125 25.710418 - C1 49.524557 37.253475 61.021848 - C2 49.484761 36.013519 61.525681 - H11 50.372808 37.679988 60.637710 - H12 48.709875 37.872853 60.981008 - H21 50.299443 35.394141 61.566522 - H22 48.636511 35.587006 61.909819 - C1 4.003846 74.874593 78.171276 - C2 4.319473 73.782604 78.878991 - H11 4.012418 75.821869 78.560631 - H12 3.729047 74.848399 77.184968 - H21 4.594272 73.808798 79.865299 - H22 4.310902 72.835328 78.489636 - C1 31.872735 48.167807 66.309564 - C2 31.262429 49.336139 66.545033 - H11 32.535318 48.021328 65.542406 - H12 31.724940 47.328807 66.878106 - H21 31.410224 50.175139 65.976490 - H22 30.599846 49.482618 67.312191 - C1 20.240997 69.062983 48.578686 - C2 20.508067 67.793304 48.247764 - H11 20.598267 69.512656 49.426717 - H12 19.658455 69.684273 48.009785 - H21 21.090609 67.172014 48.816664 - H22 20.150797 67.343631 47.399733 - C1 11.780471 60.450811 50.838768 - C2 12.306681 61.681013 50.787519 - H11 12.338828 59.602970 50.974441 - H12 10.778261 60.260987 50.746324 - H21 13.308892 61.870836 50.879963 - H22 11.748325 62.528854 50.651846 - C1 65.305257 71.890333 50.840622 - C2 64.993703 72.748372 51.820226 - H11 66.238884 71.487239 50.718725 - H12 64.634422 71.569678 50.136233 - H21 65.664538 73.069027 52.524615 - H22 64.060076 73.151466 51.942123 - C1 5.058328 64.432185 39.558136 - C2 6.378348 64.287774 39.730229 - H11 4.586897 65.341324 39.543214 - H12 4.416336 63.644856 39.427899 - H21 7.020340 65.075103 39.860465 - H22 6.849779 63.378635 39.745150 - C1 22.205984 12.135006 77.884874 - C2 22.124818 10.884851 77.412172 - H11 21.387675 12.702059 78.125345 - H12 23.092755 12.622446 78.043123 - H21 21.238047 10.397411 77.253923 - H22 22.943126 10.317798 77.171702 - C1 23.868616 6.668209 59.688960 - C2 24.210087 5.920523 60.745977 - H11 23.547651 6.275197 58.799282 - H12 23.901554 7.691886 59.687054 - H21 24.177150 4.896846 60.747883 - H22 24.531053 6.313535 61.635655 - C1 49.044545 50.761409 57.404198 - C2 48.533206 51.397721 58.465593 - H11 48.738940 49.831782 57.101869 - H12 49.781459 51.154313 56.811250 - H21 47.796291 51.004817 59.058542 - H22 48.838810 52.327348 58.767922 - C1 57.083420 24.274349 77.973997 - C2 56.456982 24.662626 79.091914 - H11 57.742909 23.491497 77.939054 - H12 56.952325 24.729692 77.065988 - H21 56.588077 24.207283 79.999923 - H22 55.797493 25.445478 79.126857 - C1 15.287095 42.687319 40.849017 - C2 14.002184 42.672998 40.472560 - H11 15.738937 41.913379 41.344858 - H12 15.919063 43.473340 40.670713 - H21 13.370216 41.886978 40.650864 - H22 13.550341 43.446938 39.976718 - C1 61.635186 10.257077 54.411322 - C2 61.220325 11.530182 54.407718 - H11 62.605747 9.978916 54.239154 - H12 61.014557 9.461385 54.586531 - H21 61.840954 12.325874 54.232509 - H22 60.249764 11.808344 54.579886 - C1 71.947400 12.982067 20.368409 - C2 71.914039 14.177598 19.766319 - H11 71.705395 12.105502 19.897164 - H12 72.217544 12.850211 21.347510 - H21 71.643894 14.309454 18.787218 - H22 72.156043 15.054163 20.237564 - C1 57.575399 65.211278 5.174228 - C2 57.341432 64.002698 5.701026 - H11 57.408298 66.088162 5.676378 - H12 57.939849 65.353818 4.227728 - H21 56.976982 63.860158 6.647526 - H22 57.508533 63.125814 5.198876 - C1 45.681580 72.582125 6.722450 - C2 46.455678 73.121943 7.672339 - H11 45.139658 73.136398 6.053043 - H12 45.570556 71.572520 6.590635 - H21 46.566702 74.131548 7.804154 - H22 46.997600 72.567670 8.341746 - C1 74.967648 31.446035 69.260802 - C2 76.146352 30.814128 69.326149 - H11 74.783097 32.233425 68.632342 - H12 74.157972 31.191654 69.834143 - H21 76.956027 31.068510 68.752808 - H22 76.330903 30.026738 69.954609 - C1 36.874854 70.608206 30.552186 - C2 35.681696 70.871259 30.004375 - H11 37.763944 70.901562 30.136896 - H12 36.992183 70.092968 31.429549 - H21 35.564367 71.386498 29.127011 - H22 34.792606 70.577903 30.419665 - C1 69.365335 60.404909 79.474801 - C2 68.828677 59.182701 79.369308 - H11 70.373211 60.583948 79.441137 - H12 68.810124 61.256790 79.597448 - H21 69.383889 58.330820 79.246662 - H22 67.820801 59.003662 79.402973 - C1 38.639217 51.775514 73.021055 - C2 37.578628 52.592870 73.019886 - H11 39.449101 51.902162 73.635101 - H12 38.723930 50.959436 72.407995 - H21 37.493915 53.408949 73.632946 - H22 36.768744 52.466223 72.405840 - C1 55.975308 42.481499 27.084613 - C2 56.978863 42.293716 27.950948 - H11 55.079976 42.907534 27.341282 - H12 56.024151 42.213856 26.097200 - H21 56.930020 42.561358 28.938362 - H22 57.874195 41.867681 27.694280 - C1 43.777653 33.073672 33.043408 - C2 43.298572 34.285354 33.352003 - H11 43.182905 32.255749 32.881298 - H12 44.776502 32.869554 32.945221 - H21 42.299723 34.489472 33.450190 - H22 43.893320 35.103277 33.514113 - C1 51.129979 25.789098 9.050619 - C2 49.819303 25.796839 9.324459 - H11 51.603553 26.536565 8.534844 - H12 51.761949 25.035102 9.335414 - H21 49.187333 26.550835 9.039664 - H22 49.345729 25.049372 9.840235 - C1 8.354039 32.051729 60.124066 - C2 8.565001 32.238782 61.433046 - H11 7.429872 32.112088 59.686716 - H12 9.100262 31.833592 59.457305 - H21 7.818778 32.456919 62.099807 - H22 9.489168 32.178422 61.870396 - C1 46.599375 39.919357 68.571901 - C2 47.435308 39.252342 69.377648 - H11 46.888199 40.709830 67.988174 - H12 45.605450 39.691506 68.475988 - H21 48.429234 39.480193 69.473561 - H22 47.146484 38.461869 69.961375 - C1 61.201340 71.945937 36.780146 - C2 60.987618 70.807403 36.108594 - H11 60.973881 72.872497 36.407649 - H12 61.609071 71.979721 37.719091 - H21 60.579887 70.773618 35.169649 - H22 61.215077 69.880843 36.481091 - C1 28.250321 2.494736 28.947870 - C2 28.894067 3.484262 28.315928 - H11 27.345944 2.616011 29.413057 - H12 28.611703 1.538806 29.015720 - H21 28.532685 4.440192 28.248078 - H22 29.798444 3.362987 27.850740 - C1 21.285311 77.447868 54.071650 - C2 20.441466 78.476010 53.917474 - H11 21.280522 76.618388 53.470865 - H12 22.001876 77.410121 54.802481 - H21 19.724901 78.513757 53.186643 - H22 20.446255 79.305491 54.518259 - C1 74.669613 34.134603 41.401256 - C2 74.163188 32.896196 41.454196 - H11 75.653105 34.350997 41.588127 - H12 74.113285 34.962794 41.169732 - H21 74.719516 32.068005 41.685721 - H22 73.179696 32.679802 41.267326 - C1 77.935013 73.276433 64.725556 - C2 78.395217 73.884269 65.826315 - H11 76.940815 73.218186 64.486433 - H12 78.541034 72.821977 64.036200 - H21 77.789196 74.338725 66.515671 - H22 79.389416 73.942516 66.065438 - C1 10.504812 7.950808 25.582722 - C2 9.343440 7.907814 24.917675 - H11 11.086488 7.126068 25.757255 - H12 10.902743 8.811812 25.969151 - H21 8.945510 7.046810 24.531246 - H22 8.761765 8.732554 24.743142 - C1 38.537315 66.266480 57.261231 - C2 39.102248 66.105018 56.058027 - H11 38.158839 67.158777 57.592239 - H12 38.439276 65.510375 57.945116 - H21 39.200287 66.861122 55.374142 - H22 39.480725 65.212721 55.727019 - C1 30.094699 56.292927 56.084811 - C2 28.950628 56.476116 55.413645 - H11 31.014895 56.267137 55.635835 - H12 30.139517 56.164199 57.099909 - H21 28.905810 56.604844 54.398547 - H22 28.030433 56.501905 55.862621 - C1 11.301703 23.398528 48.710910 - C2 11.425696 24.698738 48.415953 - H11 12.046746 22.843800 49.142409 - H12 10.452073 22.856540 48.528203 - H21 12.275326 25.240726 48.598660 - H22 10.680653 25.253466 47.984454 - C1 74.451118 72.023925 65.868684 - C2 75.194167 71.034740 65.356519 - H11 73.438502 71.956264 66.006650 - H12 74.836979 72.925953 66.162725 - H21 74.808306 70.132712 65.062479 - H22 76.206783 71.102401 65.218553 - C1 74.899888 15.097993 47.757024 - C2 74.191016 15.659727 46.769666 - H11 75.313394 14.163083 47.694092 - H12 75.084310 15.559085 48.652784 - H21 74.006594 15.198634 45.873906 - H22 73.777511 16.594637 46.832599 - C1 25.480775 71.450127 53.787221 - C2 25.156902 72.664161 54.249983 - H11 26.432079 71.071460 53.812418 - H12 24.802654 70.804768 53.371688 - H21 25.835022 73.309520 54.665516 - H22 24.205597 73.042828 54.224786 - C1 18.232590 25.930183 9.301224 - C2 18.570792 24.643108 9.449475 - H11 18.239540 26.415632 8.399395 - H12 17.940370 26.530370 10.078004 - H21 18.863012 24.042922 8.672695 - H22 18.563842 24.157659 10.351304 - C1 35.534195 40.858307 77.915233 - C2 35.189869 41.857845 78.736989 - H11 36.505128 40.604075 77.711129 - H12 34.853698 40.269437 77.426193 - H21 35.870366 42.446714 79.226029 - H22 34.218935 42.112077 78.941093 - C1 51.930564 40.624346 25.123512 - C2 53.111451 40.618680 24.492327 - H11 51.833641 40.555411 26.140792 - H12 51.031419 40.698060 24.638632 - H21 54.010595 40.544966 24.977208 - H22 53.208373 40.687615 23.475047 - C1 29.360953 41.057375 10.313621 - C2 29.795041 39.790696 10.317256 - H11 29.986122 41.868604 10.322321 - H12 28.369635 41.314578 10.301855 - H21 30.786359 39.533493 10.329022 - H22 29.169872 38.979468 10.308555 - C1 46.079623 33.891370 8.702870 - C2 44.915349 33.956614 8.044742 - H11 46.642302 33.038352 8.771837 - H12 46.498997 34.689355 9.189027 - H21 44.495975 33.158629 7.558585 - H22 44.352669 34.809631 7.975776 - C1 72.466164 14.952613 25.334641 - C2 71.627575 14.038548 25.838798 - H11 72.181973 15.667864 24.658878 - H12 73.457698 15.008369 25.585154 - H21 70.636041 13.982793 25.588285 - H22 71.911766 13.323298 26.514561 - C1 47.974332 46.603840 13.626774 - C2 48.876515 45.637682 13.413405 - H11 48.166228 47.598720 13.477129 - H12 47.021453 46.423905 13.956394 - H21 49.829394 45.817617 13.083785 - H22 48.684619 44.642802 13.563050 - C1 19.010589 65.516978 56.741963 - C2 17.834048 64.920558 56.972085 - H11 19.904986 65.017962 56.735511 - H12 19.108594 66.519068 56.554309 - H21 17.736044 63.918467 57.159738 - H22 16.939652 65.419573 56.978537 - C1 43.110944 22.468263 54.864330 - C2 44.146783 23.309083 54.978258 - H11 42.578837 22.115935 55.665411 - H12 42.769329 22.111368 53.967152 - H21 44.488397 23.665978 55.875437 - H22 44.678890 23.661411 54.177177 - C1 16.893460 63.021030 59.036723 - C2 18.185825 62.680547 58.954345 - H11 16.506932 63.591373 59.794555 - H12 16.189891 62.737882 58.348377 - H21 18.889394 62.963696 59.642692 - H22 18.572353 62.110205 58.196514 - C1 27.197519 70.324128 60.208370 - C2 27.832560 69.185635 60.514109 - H11 26.773779 70.939964 60.908510 - H12 27.085606 70.668601 59.250342 - H21 27.944473 68.841162 61.472137 - H22 28.256300 68.569800 59.813969 - C1 65.394877 71.961185 21.869505 - C2 64.865643 70.733003 21.803144 - H11 66.302846 72.162421 22.298572 - H12 64.933311 72.795908 21.496412 - H21 65.327209 69.898280 22.176237 - H22 63.957673 70.531767 21.374077 - C1 43.591369 61.107340 79.697356 - C2 43.025024 62.319990 79.656698 - H11 43.056774 60.233776 79.687365 - H12 44.603670 60.958044 79.741641 - H21 42.012723 62.469286 79.612412 - H22 43.559618 63.193553 79.666689 - C1 20.918666 58.498337 27.018229 - C2 22.140929 59.039325 27.097766 - H11 20.736813 57.495946 27.123800 - H12 20.069550 59.044410 26.845568 - H21 22.990044 58.493252 27.270426 - H22 22.322781 60.041716 26.992194 - C1 2.050656 38.133764 49.133257 - C2 0.948350 38.888434 49.224450 - H11 2.999173 38.519663 49.113225 - H12 2.031923 37.111307 49.076368 - H21 0.967082 39.910890 49.281338 - H22 -0.000167 38.502535 49.244481 - C1 22.029660 62.997586 19.533831 - C2 22.257763 62.560877 18.288771 - H11 21.789145 62.379142 20.314013 - H12 22.077771 63.984389 19.803846 - H21 22.209652 61.574074 18.018756 - H22 22.498278 63.179321 17.508589 - C1 30.911455 49.724370 29.478841 - C2 31.093663 51.042405 29.328820 - H11 30.020250 49.306013 29.761213 - H12 31.648969 49.030978 29.323010 - H21 30.356148 51.735797 29.484650 - H22 31.984868 51.460762 29.046447 - C1 30.222227 7.017360 61.994817 - C2 30.303383 6.442944 60.788011 - H11 30.476347 7.993231 62.173987 - H12 29.899653 6.526003 62.833577 - H21 30.625957 6.934301 59.949251 - H22 30.049263 5.467072 60.608841 - C1 77.717495 39.764689 43.768581 - C2 78.161412 38.533100 43.487431 - H11 76.724755 40.000720 43.856677 - H12 78.335794 40.567493 43.917633 - H21 77.543113 37.730297 43.338379 - H22 79.154152 38.297069 43.399335 - C1 14.404925 51.174627 17.115821 - C2 13.115192 51.219382 16.758740 - H11 14.749292 50.647345 17.923527 - H12 15.148436 51.664159 16.609310 - H21 12.371681 50.729850 17.265251 - H22 12.770826 51.746664 15.951034 - C1 76.295226 77.801864 19.718125 - C2 76.855036 77.375716 18.578857 - H11 76.788734 77.826132 20.615267 - H12 75.329523 78.137049 19.781945 - H21 77.820739 77.040531 18.515038 - H22 76.361528 77.351448 17.681715 - C1 3.429771 25.637709 49.207638 - C2 3.852871 26.906150 49.137181 - H11 4.059190 24.830160 49.181180 - H12 2.443470 25.375339 49.293524 - H21 4.839172 27.168520 49.051295 - H22 3.223451 27.713699 49.163639 - C1 31.236198 39.071751 66.386804 - C2 30.047560 39.109366 67.002145 - H11 31.384315 39.389984 65.424623 - H12 32.090688 38.721791 66.829951 - H21 29.193070 39.459326 66.558998 - H22 29.899444 38.791133 67.964327 - C1 4.030270 58.446402 54.004275 - C2 5.266880 58.958321 54.044938 - H11 3.335456 58.589032 54.743122 - H12 3.682014 57.871973 53.231130 - H21 5.615136 59.532750 54.818083 - H22 5.961694 58.815691 53.306091 - C1 33.740564 63.266157 4.725906 - C2 33.400468 61.971236 4.746821 - H11 34.710365 63.595124 4.709462 - H12 33.057632 64.029442 4.724708 - H21 34.083400 61.207951 4.748019 - H22 32.430667 61.642269 4.763264 - C1 36.223888 45.134082 10.298863 - C2 35.066546 45.740143 10.005317 - H11 36.333612 44.116666 10.341622 - H12 37.090372 45.640292 10.503708 - H21 34.200062 45.233933 9.800472 - H22 34.956822 46.757559 9.962558 - C1 75.916900 53.444902 18.236506 - C2 74.642820 53.537259 17.835120 - H11 76.396770 54.178639 18.765995 - H12 76.511705 52.633262 18.045583 - H21 74.048015 54.348899 18.026043 - H22 74.162950 52.803522 17.305632 - C1 30.738565 26.518182 42.847428 - C2 30.212662 27.229260 41.842085 - H11 31.491140 26.863590 43.450194 - H12 30.429583 25.572986 43.092659 - H21 30.521643 28.174457 41.596854 - H22 29.460087 26.883852 41.239318 - C1 76.374482 19.585066 31.678706 - C2 75.156915 20.125896 31.812705 - H11 77.223827 20.136797 31.526355 - H12 76.552144 18.577150 31.718029 - H21 74.979254 21.133811 31.773381 - H22 74.307571 19.574165 31.965055 - C1 57.068534 69.884704 77.115968 - C2 57.823669 69.044879 77.835264 - H11 56.790461 69.704936 76.146761 - H12 56.709658 70.772856 77.478456 - H21 58.182545 68.156727 77.472776 - H22 58.101741 69.224646 78.804472 - C1 36.588001 63.750755 67.562086 - C2 37.164860 64.543825 66.650387 - H11 35.585112 63.765185 67.769474 - H12 37.104315 63.067378 68.123708 - H21 36.648546 65.227202 66.088765 - H22 38.167749 64.529395 66.442999 - C1 11.084541 57.571250 68.807569 - C2 10.319105 56.509652 69.090483 - H11 10.711172 58.461700 68.465959 - H12 12.103548 57.576247 68.910545 - H21 9.300098 56.504655 68.987507 - H22 10.692474 55.619202 69.432093 - C1 64.181147 24.039087 38.031495 - C2 64.158039 25.374798 38.122400 - H11 63.357948 23.448513 38.181725 - H12 65.023838 23.503001 37.804586 - H21 63.315347 25.910884 38.349309 - H22 64.981238 25.965372 37.972170 - C1 10.151723 31.885389 39.726969 - C2 8.998339 32.426703 40.138802 - H11 10.340576 31.632112 38.752706 - H12 10.935738 31.682074 40.353856 - H21 8.214323 32.630018 39.511916 - H22 8.809486 32.679981 41.113065 - C1 71.978958 79.107950 19.923092 - C2 71.469851 79.007427 18.688739 - H11 72.229193 79.999938 20.359834 - H12 72.158151 78.300753 20.527514 - H21 71.290658 79.814624 18.084317 - H22 71.219616 78.115439 18.251997 - C1 59.120397 33.153146 22.338839 - C2 59.957424 34.157434 22.049511 - H11 58.100658 33.248576 22.333470 - H12 59.434111 32.210607 22.588255 - H21 59.643710 35.099973 21.800096 - H22 60.977163 34.062004 22.054881 - C1 21.028577 44.155393 57.592682 - C2 20.349453 45.238529 57.990837 - H11 20.977890 43.250279 58.069341 - H12 21.652097 44.146891 56.780184 - H21 19.725933 45.247031 58.803336 - H22 20.400140 46.143643 57.514179 - C1 76.004585 19.995772 23.445758 - C2 76.300250 21.297289 23.553264 - H11 76.003489 19.488537 22.555974 - H12 75.756291 19.405190 24.244861 - H21 76.548545 21.887871 22.754160 - H22 76.301347 21.804524 24.443047 - C1 75.957052 70.328214 32.175329 - C2 77.042707 70.541168 32.929599 - H11 75.305959 69.552658 32.328939 - H12 75.692404 70.924145 31.385498 - H21 77.307355 69.945237 33.719429 - H22 77.693800 71.316723 32.775989 - C1 45.994652 1.133518 58.899198 - C2 45.556997 0.834059 60.128712 - H11 46.897042 0.820757 58.529231 - H12 45.461419 1.698870 58.232082 - H21 46.090229 0.268707 60.795828 - H22 44.654606 1.146820 60.498678 - C1 9.336163 38.508165 74.690150 - C2 9.185798 37.961166 73.477260 - H11 9.261154 37.976801 75.562521 - H12 9.538004 39.500917 74.840842 - H21 8.983958 36.968414 73.326568 - H22 9.260807 38.492529 72.604889 - C1 23.903785 13.917560 23.222746 - C2 24.272163 13.250264 22.121867 - H11 22.992089 13.801614 23.674819 - H12 24.504758 14.596365 23.699253 - H21 23.671191 12.571459 21.645359 - H22 25.183859 13.366211 21.669793 - C1 63.262991 74.445113 76.439558 - C2 64.304780 75.045401 77.028837 - H11 63.303639 73.499790 76.047491 - H12 62.343602 74.884097 76.334574 - H21 65.224168 74.606417 77.133822 - H22 64.264131 75.990724 77.420904 - C1 35.606743 15.098612 77.232079 - C2 36.514479 14.115915 77.175138 - H11 34.597301 14.932734 77.282231 - H12 35.850518 16.093384 77.229955 - H21 36.270705 13.121142 77.177262 - H22 37.523921 14.281792 77.124986 - C1 12.767525 61.513950 61.205480 - C2 12.698144 62.706645 61.810115 - H11 13.410022 60.770656 61.494819 - H12 12.183551 61.251215 60.406137 - H21 13.282118 62.969380 62.609458 - H22 12.055648 63.449939 61.520777 - C1 44.617675 41.918918 15.635173 - C2 45.086649 41.083231 14.699967 - H11 44.940265 42.885097 15.742122 - H12 43.899510 41.657634 16.317063 - H21 45.804814 41.344515 14.018078 - H22 44.764059 40.117052 14.593018 - C1 34.393445 13.201940 8.880115 - C2 35.173523 13.718085 7.921995 - H11 34.212494 12.198973 8.981692 - H12 33.916409 13.769543 9.586703 - H21 35.650560 13.150482 7.215407 - H22 35.354474 14.721052 7.820417 - C1 75.582580 34.460954 50.136019 - C2 76.248629 33.468443 50.739526 - H11 76.010434 35.096786 49.456562 - H12 74.592920 34.662297 50.306423 - H21 77.238289 33.267101 50.569121 - H22 75.820775 32.832611 51.418983 - C1 62.075425 41.894877 56.177696 - C2 63.259611 41.269966 56.167119 - H11 61.228110 41.492306 56.588789 - H12 61.923891 42.824554 55.775525 - H21 63.411145 40.340289 56.569290 - H22 64.106926 41.672537 55.756026 - C1 31.532650 1.037549 47.150194 - C2 30.201428 0.903286 47.097829 - H11 32.002658 1.914442 47.393411 - H12 32.185515 0.273906 46.951147 - H21 29.548562 1.666929 47.296877 - H22 29.731419 0.026393 46.854612 - C1 27.391769 11.659943 31.394182 - C2 26.979764 11.773779 30.125240 - H11 27.211544 12.367841 32.112098 - H12 27.919517 10.856026 31.746607 - H21 26.452016 12.577696 29.772815 - H22 27.159990 11.065881 29.407324 - C1 7.991525 44.770812 13.463485 - C2 8.625380 43.605741 13.279754 - H11 8.319915 45.497059 14.106703 - H12 7.128484 45.027293 12.975241 - H21 9.488420 43.349260 13.767998 - H22 8.296989 42.879494 12.636536 - C1 51.372109 61.131823 37.026280 - C2 52.114164 61.946235 36.265354 - H11 51.747072 60.305527 37.501297 - H12 50.371230 61.271170 37.193096 - H21 53.115042 61.806889 36.098537 - H22 51.739201 62.772531 35.790336 - C1 45.294713 35.496833 39.529495 - C2 44.615906 36.027687 38.504637 - H11 46.137130 35.920822 39.928959 - H12 45.024864 34.625074 39.994491 - H21 44.885755 36.899447 38.039641 - H22 43.773490 35.603698 38.105173 - C1 66.572899 42.065106 43.081136 - C2 65.484386 42.106716 43.859807 - H11 67.430815 41.567059 43.335957 - H12 66.633135 42.528054 42.169515 - H21 65.424151 41.643768 44.771428 - H22 64.626470 42.604763 43.604986 - C1 53.510728 72.367819 62.916112 - C2 53.756214 71.057657 62.789091 - H11 53.111775 72.788350 63.760501 - H12 53.702617 73.052397 62.178863 - H21 53.564326 70.373079 63.526340 - H22 54.155168 70.637126 61.944702 - C1 58.185252 19.004358 19.113785 - C2 59.205867 19.870530 19.081953 - H11 57.240628 19.232541 18.790335 - H12 58.268998 18.045566 19.464084 - H21 59.122121 20.829321 18.731654 - H22 60.150492 19.642346 19.405403 - C1 6.619524 65.384156 36.641650 - C2 7.566135 65.722051 35.756960 - H11 5.755492 65.917557 36.775582 - H12 6.685097 64.565744 37.253945 - H21 7.500561 66.540463 35.144665 - H22 8.430166 65.188651 35.623028 - C1 34.094521 40.406184 15.434817 - C2 33.627026 40.194988 16.671654 - H11 33.824511 39.840516 14.624806 - H12 34.758859 41.149995 15.201567 - H21 32.962689 39.451178 16.904903 - H22 33.897036 40.760657 17.481664 - C1 55.939477 21.787570 49.034913 - C2 56.752690 22.785454 49.403470 - H11 54.922216 21.884417 48.965596 - H12 56.270800 20.849019 48.793357 - H21 56.421367 23.724005 49.645027 - H22 57.769951 22.688608 49.472788 - C1 52.669383 10.463949 14.838326 - C2 52.667331 9.857615 16.032175 - H11 52.645710 11.481204 14.721553 - H12 52.694786 9.958131 13.948097 - H21 52.641927 10.363433 16.922403 - H22 52.691003 8.840360 16.148947 - C1 33.396436 39.329934 50.651104 - C2 33.361450 38.025456 50.351048 - H11 34.192723 39.937478 50.437044 - H12 32.629659 39.822706 51.118259 - H21 34.128226 37.532684 49.883893 - H22 32.565163 37.417913 50.565108 - C1 71.018584 8.408527 46.902009 - C2 70.192442 7.601917 46.223930 - H11 70.695950 9.186652 47.484616 - H12 72.038061 8.310769 46.891354 - H21 69.172965 7.699674 46.234585 - H22 70.515076 6.823791 45.641322 - C1 52.027019 8.927805 54.782656 - C2 50.977469 8.152265 55.082494 - H11 51.979659 9.949981 54.738885 - H12 52.959665 8.559789 54.573516 - H21 50.044823 8.520280 55.291633 - H22 51.024829 7.130088 55.126265 - C1 48.056759 57.100413 3.633618 - C2 47.242637 58.156352 3.756577 - H11 49.000561 57.065833 4.029909 - H12 47.799662 56.244317 3.133613 - H21 47.499734 59.012447 4.256582 - H22 46.298835 58.190931 3.360286 - C1 14.422944 3.224980 62.094032 - C2 15.622263 2.877498 62.577571 - H11 14.104186 4.195364 62.018189 - H12 13.730087 2.547694 61.762013 - H21 16.315120 3.554784 62.909589 - H22 15.941021 1.907114 62.653414 - C1 56.826499 45.296749 74.806886 - C2 55.519506 45.281625 75.097507 - H11 57.373447 46.157202 74.709559 - H12 57.381988 44.449053 74.659076 - H21 54.964017 46.129321 75.245317 - H22 54.972558 44.421172 75.194833 - C1 31.876741 56.262832 32.972864 - C2 33.163987 56.454910 33.287545 - H11 31.457337 55.336406 32.851048 - H12 31.210365 57.027241 32.829249 - H21 33.830363 55.690501 33.431160 - H22 33.583391 57.381336 33.409361 - C1 1.023469 34.139632 15.728270 - C2 1.899671 35.152113 15.736842 - H11 1.297909 33.154779 15.789509 - H12 0.009962 34.270468 15.659801 - H21 2.913179 35.021278 15.805311 - H22 1.625232 36.136967 15.675604 - C1 29.902323 50.161142 16.035963 - C2 28.661713 50.461674 16.440300 - H11 30.588376 50.864897 15.747754 - H12 30.262714 49.203891 15.983119 - H21 28.301323 51.418926 16.493145 - H22 27.975661 49.757919 16.728510 - C1 45.330030 61.185539 58.322023 - C2 45.825082 60.731814 57.163585 - H11 44.330978 61.186035 58.547627 - H12 45.911511 61.567757 59.073550 - H21 45.243601 60.349596 56.412058 - H22 46.824135 60.731318 56.937981 - C1 4.171915 67.480024 25.011701 - C2 3.506889 66.364215 25.336712 - H11 4.935076 67.866841 25.574694 - H12 3.969696 68.034383 24.174564 - H21 3.709108 65.809857 26.173849 - H22 2.743728 65.977399 24.773719 - C1 33.484099 52.792764 32.153354 - C2 33.356374 51.629938 31.501860 - H11 32.805978 53.131670 32.842048 - H12 34.269954 53.434690 32.014190 - H21 32.570519 50.988012 31.641024 - H22 34.034495 51.291032 30.813166 - C1 49.337554 41.628724 35.394523 - C2 50.278955 42.568127 35.238934 - H11 49.548150 40.639591 35.556595 - H12 48.332895 41.825481 35.363688 - H21 51.283614 42.371370 35.269769 - H22 50.068359 43.557261 35.076862 - C1 2.914591 23.259027 13.202182 - C2 2.105025 24.303071 12.984249 - H11 2.575495 22.310529 13.387572 - H12 3.936549 23.326883 13.200618 - H21 1.083068 24.235215 12.985813 - H22 2.444121 25.251569 12.798859 - C1 2.346618 2.299155 52.420384 - C2 1.236833 1.775193 51.884882 - H11 3.018979 2.860628 51.889647 - H12 2.610349 2.179639 53.402812 - H21 0.973101 1.894709 50.902454 - H22 0.564471 1.213720 52.415619 - C1 32.036065 4.590848 45.650378 - C2 30.918233 5.058476 46.220201 - H11 32.853945 5.173707 45.449500 - H12 32.161066 3.613550 45.370616 - H21 30.793232 6.035774 46.499962 - H22 30.100353 4.475617 46.421079 - C1 25.816877 21.627802 12.752972 - C2 27.109817 21.319120 12.591903 - H11 25.049411 21.023065 12.445901 - H12 25.493761 22.492910 13.195904 - H21 27.432933 20.454012 12.148972 - H22 27.877283 21.923857 12.898974 - C1 65.984471 71.714283 38.323412 - C2 65.391206 72.865177 37.982236 - H11 66.997433 71.567955 38.284704 - H12 65.471921 70.889842 38.649899 - H21 65.903756 73.689618 37.655750 - H22 64.378243 73.011504 38.020945 - C1 44.650992 7.885894 75.761625 - C2 44.579588 9.030078 76.453480 - H11 43.926343 7.575047 75.107972 - H12 45.435871 7.231632 75.831704 - H21 43.794709 9.684340 76.383402 - H22 45.304237 9.340926 77.107133 - C1 55.381200 41.399243 19.327293 - C2 56.283770 40.440438 19.084432 - H11 55.609507 42.287139 19.783934 - H12 54.391584 41.320090 19.075504 - H21 57.273387 40.519591 19.336222 - H22 56.055464 39.552543 18.627791 - C1 56.176470 69.418846 44.476016 - C2 55.028459 69.216631 43.817153 - H11 56.661246 70.320683 44.502218 - H12 56.660031 68.687576 45.005559 - H21 54.544898 69.947902 43.287609 - H22 54.543683 68.314795 43.790951 - C1 36.820215 64.672430 24.054566 - C2 37.501862 64.048282 23.085692 - H11 35.939496 65.170212 23.894717 - H12 37.125970 64.701111 25.031651 - H21 37.196107 64.019602 22.108607 - H22 38.382581 63.550500 23.245541 - C1 76.285549 1.778460 21.857772 - C2 75.436749 1.500553 22.855382 - H11 76.336793 2.692212 21.397951 - H12 76.950261 1.099121 21.476118 - H21 74.772037 2.179892 23.237036 - H22 75.385505 0.586801 23.315203 - C1 70.327328 19.885361 42.611244 - C2 71.614648 20.252476 42.580354 - H11 69.550910 20.551893 42.654992 - H12 70.017904 18.909171 42.593551 - H21 71.924073 21.228666 42.598047 - H22 72.391067 19.585944 42.536606 - C1 52.359416 68.579654 76.847223 - C2 51.998675 67.719330 77.807759 - H11 53.304981 68.963129 76.758586 - H12 51.718132 68.921853 76.125657 - H21 52.639959 67.377130 78.529326 - H22 51.053110 67.335854 77.896396 - C1 66.503705 69.876437 74.806865 - C2 67.779326 69.877057 75.213941 - H11 65.706256 69.918910 75.448172 - H12 66.225179 69.833441 73.822193 - H21 68.057852 69.920053 76.198613 - H22 68.576775 69.834583 74.572635 - C1 8.570245 39.219840 28.101279 - C2 7.894012 38.613064 27.117687 - H11 8.235975 39.271449 29.068028 - H12 9.474912 39.680041 27.964180 - H21 6.989344 38.152863 27.254786 - H22 8.228282 38.561456 26.150938 - C1 20.974112 21.653894 64.188157 - C2 21.831894 20.670460 63.888175 - H11 20.024231 21.709862 63.809214 - H12 21.200462 22.427442 64.820132 - H21 21.605544 19.896912 63.256199 - H22 22.781775 20.614491 64.267117 - C1 68.346761 73.651389 66.962915 - C2 69.349867 73.023334 66.336619 - H11 68.067360 73.447721 67.926999 - H12 67.780051 74.384815 66.527106 - H21 69.916577 72.289908 66.772429 - H22 69.629268 73.227002 65.372535 - C1 1.134633 53.572304 33.678603 - C2 1.811477 53.786743 32.543341 - H11 0.498253 52.781626 33.815905 - H12 1.200102 54.182105 34.498884 - H21 1.746008 53.176942 31.723061 - H22 2.447857 54.577421 32.406039 - C1 56.513986 57.224926 40.207030 - C2 56.394486 58.188802 41.128759 - H11 55.729890 56.880282 39.645410 - H12 57.398880 56.756550 39.991180 - H21 55.509593 58.657177 41.344609 - H22 57.178583 58.533446 41.690379 - C1 38.029829 37.268866 65.245666 - C2 38.941264 38.248540 65.196208 - H11 37.021857 37.430610 65.162986 - H12 38.269013 36.280777 65.370063 - H21 38.702080 39.236629 65.071811 - H22 39.949236 38.086796 65.278888 - C1 21.377225 20.486824 58.632256 - C2 22.656232 20.833939 58.441014 - H11 21.089705 19.591701 59.038571 - H12 20.585916 21.089158 58.387253 - H21 23.447542 20.231605 58.686018 - H22 22.943753 21.729061 58.034700 - C1 60.595849 36.580691 0.785752 - C2 59.338524 36.945589 1.066654 - H11 60.845085 35.971048 0.001392 - H12 61.407154 36.882546 1.333174 - H21 58.527219 36.643734 0.519231 - H22 59.089288 37.555232 1.851013 - C1 5.229830 70.148556 74.682851 - C2 6.076331 70.492938 73.704201 - H11 4.642971 70.821441 75.184674 - H12 5.102672 69.185187 75.006511 - H21 6.203489 71.456307 73.380541 - H22 6.663190 69.820053 73.202379 - C1 62.297915 69.334043 9.504433 - C2 62.536427 70.627323 9.756349 - H11 61.361133 68.954254 9.339501 - H12 63.033515 68.622964 9.456875 - H21 61.800826 71.338402 9.803907 - H22 63.473209 71.007112 9.921281 - C1 25.546689 43.068526 26.242519 - C2 26.105307 43.018280 27.458389 - H11 25.551238 43.906150 25.653138 - H12 25.070950 42.273284 25.806323 - H21 26.581046 43.813522 27.894585 - H22 26.100758 42.180656 28.047770 - C1 73.784130 30.201479 4.374645 - C2 72.898311 29.274036 3.989815 - H11 73.562022 30.957384 5.029076 - H12 74.753418 30.227863 4.044816 - H21 71.929022 29.247652 4.319645 - H22 73.120419 28.518131 3.335385 - C1 63.188500 55.102486 16.799624 - C2 64.498507 55.066607 17.074424 - H11 62.754947 55.817437 16.208117 - H12 62.517075 54.417798 17.159339 - H21 65.169932 55.751294 16.714709 - H22 64.932060 54.351656 17.665931 - C1 50.124122 64.688159 54.567243 - C2 50.033698 63.394243 54.234787 - H11 49.493038 65.146007 55.231406 - H12 50.831476 65.321717 54.183502 - H21 49.326344 62.760685 54.618528 - H22 50.664782 62.936396 53.570624 - C1 11.225254 62.270892 55.966518 - C2 10.874539 62.827970 54.800506 - H11 10.816570 62.539697 56.866366 - H12 11.929762 61.532197 56.050191 - H21 10.170031 63.566665 54.716833 - H22 11.283223 62.559165 53.900659 - C1 32.252802 10.447299 6.130697 - C2 30.914162 10.478088 6.126703 - H11 32.797797 9.580400 6.109006 - H12 32.836937 11.288228 6.155757 - H21 30.330027 9.637159 6.101643 - H22 30.369167 11.344986 6.148393 - C1 41.330176 22.316003 45.983447 - C2 42.156310 23.084692 45.262654 - H11 40.744744 22.674312 46.743637 - H12 41.218771 21.309313 45.831239 - H21 42.267715 24.091382 45.414863 - H22 42.741741 22.726383 44.502465 - C1 8.240048 66.452349 26.083348 - C2 8.425907 67.690151 25.607719 - H11 8.326062 65.608162 25.509803 - H12 7.997264 66.252461 27.058081 - H21 8.668692 67.890039 24.632986 - H22 8.339893 68.534338 26.181264 - C1 10.522184 76.556890 33.730830 - C2 10.125181 76.261758 34.975099 - H11 9.901216 76.952379 33.018797 - H12 11.478020 76.410342 33.393332 - H21 9.169345 76.408306 35.312597 - H22 10.746150 75.866268 35.687132 - C1 51.141167 12.666925 69.174732 - C2 50.964967 11.424946 68.706369 - H11 51.702113 13.377054 68.695086 - H12 50.728845 13.004393 70.049437 - H21 51.377290 11.087478 67.831664 - H22 50.404022 10.714817 69.186015 - C1 18.278278 77.583707 57.841680 - C2 19.512780 77.514286 57.327766 - H11 17.638660 78.365222 57.671014 - H12 17.876606 76.860748 58.445826 - H21 19.914453 78.237245 56.723620 - H22 20.152399 76.732771 57.498432 - C1 53.952702 0.858668 76.873019 - C2 54.490606 2.084168 76.914613 - H11 54.507795 0.000061 76.812428 - H12 52.943893 0.683576 76.898527 - H21 55.499415 2.259259 76.889105 - H22 53.935513 2.942774 76.975204 - C1 37.423980 20.250871 57.093990 - C2 37.138528 18.942949 57.121892 - H11 36.732614 20.983818 57.277855 - H12 38.356121 20.621144 56.886590 - H21 36.206387 18.572676 57.329293 - H22 37.829894 18.210002 56.938027 - C1 15.685987 55.450913 52.310358 - C2 16.751375 56.213646 52.586235 - H11 14.968267 55.709260 51.626883 - H12 15.505063 54.549208 52.761132 - H21 16.932299 57.115352 52.135460 - H22 17.469096 55.955300 53.269710 - C1 24.453519 78.286949 70.565101 - C2 23.516410 77.330536 70.560647 - H11 25.459065 78.092319 70.564425 - H12 24.238417 79.288306 70.569534 - H21 23.731513 76.329179 70.556214 - H22 22.510864 77.525166 70.561323 - C1 71.060688 15.352602 78.023460 - C2 70.926146 16.684406 77.990016 - H11 70.408565 14.707512 77.567831 - H12 71.826297 14.874328 78.507300 - H21 70.160537 17.162680 77.506177 - H22 71.578269 17.329495 78.445645 - C1 5.847768 40.549760 78.564501 - C2 6.029296 39.239611 78.773013 - H11 4.930408 41.004341 78.592986 - H12 6.612010 41.200278 78.360138 - H21 5.265054 38.589093 78.977377 - H22 6.946655 38.785030 78.744528 - C1 58.041570 19.871482 50.895357 - C2 58.851274 19.691294 51.946468 - H11 58.188513 19.423704 49.986014 - H12 57.211650 20.471248 50.918099 - H21 59.681194 19.091528 51.923726 - H22 58.704331 20.139073 52.855811 - C1 35.944536 28.428831 64.477005 - C2 34.615947 28.354378 64.626102 - H11 36.577249 27.642392 64.650762 - H12 36.432475 29.278070 64.177486 - H21 34.128008 27.505139 64.925621 - H22 33.983234 29.140817 64.452345 - C1 10.409095 14.357773 4.553215 - C2 9.613726 14.747779 3.549121 - H11 11.196460 13.713961 4.432529 - H12 10.292616 14.672620 5.520845 - H21 9.730205 14.432932 2.581491 - H22 8.826361 15.391591 3.669807 - C1 26.259960 75.934327 38.800755 - C2 27.053469 76.087025 37.733073 - H11 25.317462 76.330007 38.865095 - H12 26.533139 75.409848 39.636996 - H21 26.780290 76.611504 36.896832 - H22 27.995967 75.691346 37.668733 - C1 19.876160 48.855589 16.732127 - C2 18.769200 49.608924 16.738963 - H11 20.823664 49.243932 16.752858 - H12 19.862367 47.831816 16.705630 - H21 18.782993 50.632697 16.765460 - H22 17.821696 49.220582 16.718232 - C1 50.706935 14.747893 20.976827 - C2 51.056146 14.224558 19.794840 - H11 51.318911 14.746237 21.798098 - H12 49.800402 15.190977 21.152551 - H21 51.962679 13.781473 19.619117 - H22 50.444170 14.226214 18.973569 - C1 29.476492 15.547132 21.715889 - C2 30.305362 14.505809 21.862664 - H11 29.797856 16.512328 21.597044 - H12 28.455984 15.460281 21.710931 - H21 31.325870 14.592660 21.867622 - H22 29.983998 13.540612 21.981510 - C1 3.847222 50.073894 43.025852 - C2 2.673792 49.749111 43.583078 - H11 4.749254 49.729835 43.367853 - H12 3.934966 50.691904 42.213837 - H21 2.586048 49.131101 44.395093 - H22 1.771760 50.093170 43.241077 - C1 39.424777 20.481342 65.622141 - C2 38.361703 21.295408 65.612620 - H11 40.389594 20.813451 65.710663 - H12 39.356654 19.462576 65.541652 - H21 38.429826 22.314174 65.693110 - H22 37.396886 20.963299 65.524099 - C1 55.344926 18.061066 17.248825 - C2 56.305051 18.336318 16.357020 - H11 54.928996 18.764633 17.866078 - H12 54.950998 17.125328 17.383802 - H21 56.698978 19.272056 16.222043 - H22 56.720980 17.632751 15.739767 - C1 71.720246 18.532055 62.581105 - C2 70.534209 18.263798 62.020502 - H11 71.890962 19.345573 63.179476 - H12 72.549941 17.944809 62.455597 - H21 69.704514 18.851044 62.146010 - H22 70.363492 17.450280 61.422131 - C1 41.521898 36.835316 35.211835 - C2 41.947913 36.105764 36.250674 - H11 40.942884 37.674354 35.310633 - H12 41.741573 36.611648 34.236787 - H21 41.728238 36.329432 37.225723 - H22 42.526928 35.266726 36.151877 - C1 73.960683 9.438002 39.049546 - C2 75.088665 9.205318 38.366584 - H11 73.911670 9.447484 40.072537 - H12 73.058254 9.624787 38.602626 - H21 75.991094 9.018533 38.813503 - H22 75.137678 9.195836 37.343592 - C1 17.237934 10.950564 42.300818 - C2 18.515416 10.820539 42.680362 - H11 16.845906 11.819212 41.925627 - H12 16.552417 10.191592 42.355869 - H21 19.200933 11.579512 42.625312 - H22 18.907443 9.951891 43.055554 - C1 73.093517 9.213583 43.269860 - C2 71.793580 9.282423 42.956257 - H11 73.584968 9.937136 43.802730 - H12 73.698549 8.431964 43.001512 - H21 71.188547 10.064042 43.224605 - H22 71.302128 8.558870 42.423388 - C1 11.446202 49.506560 24.843192 - C2 10.734770 50.049015 25.839450 - H11 12.331163 49.011105 24.985922 - H12 11.161327 49.544460 23.860129 - H21 11.019645 50.011115 26.822513 - H22 9.849809 50.544470 25.696720 - C1 27.214427 23.357231 47.378560 - C2 26.655156 22.141264 47.418076 - H11 28.208738 23.527518 47.555620 - H12 26.691854 24.212601 47.168169 - H21 27.177729 21.285894 47.628467 - H22 25.660845 21.970976 47.241016 - C1 29.100386 43.638771 6.703352 - C2 29.762790 42.571358 7.166785 - H11 28.115061 43.825875 6.911031 - H12 29.526979 44.352020 6.104771 - H21 29.336198 41.858109 7.765365 - H22 30.748115 42.384253 6.959106 - C1 23.047957 2.715605 49.533321 - C2 22.792627 1.550687 50.142165 - H11 23.816961 3.336511 49.801859 - H12 22.494321 3.077298 48.751227 - H21 23.346262 1.188994 50.924258 - H22 22.023623 0.929781 49.873627 - C1 13.261641 64.965111 78.078395 - C2 12.524519 64.127533 78.818688 - H11 13.119359 65.979268 78.062726 - H12 14.025679 64.657444 77.469634 - H21 11.760480 64.435200 79.427450 - H22 12.666801 63.113376 78.834358 - C1 73.047827 21.781856 8.051210 - C2 73.198806 20.479989 7.776858 - H11 72.150560 22.271775 7.988803 - H12 73.817745 22.390050 8.345030 - H21 72.428887 19.871795 7.483038 - H22 74.096073 19.990070 7.839265 - C1 55.037214 27.686513 74.848426 - C2 56.241056 27.402828 75.361466 - H11 54.795397 28.596369 74.445078 - H12 54.263603 27.015942 74.819030 - H21 57.014667 28.073399 75.390862 - H22 56.482873 26.492972 75.764814 - C1 15.827750 51.688724 74.308683 - C2 15.217826 52.817798 73.926445 - H11 15.332419 50.807925 74.475549 - H12 16.837545 51.617159 74.464232 - H21 14.208031 52.889362 73.770896 - H22 15.713157 53.698597 73.759580 - C1 29.307943 12.011698 62.687374 - C2 28.253872 11.186431 62.659269 - H11 29.855043 12.200393 63.532406 - H12 29.649941 12.519108 61.866048 - H21 27.911873 10.679021 63.480595 - H22 27.706771 10.997736 61.814238 - C1 41.885266 21.744568 67.077170 - C2 41.756112 20.539580 67.646594 - H11 41.255018 22.529295 67.266891 - H12 42.624455 21.976238 66.407146 - H21 41.016923 20.307911 68.316619 - H22 42.386361 19.754853 67.456873 - C1 73.621485 34.765720 36.763545 - C2 74.660767 34.898048 35.929697 - H11 73.584064 34.068781 37.513131 - H12 72.782281 35.351043 36.717302 - H21 75.499971 34.312726 35.975939 - H22 74.698188 35.594988 35.180111 - C1 76.904138 51.485204 64.819096 - C2 75.753327 50.803386 64.879759 - H11 76.953692 52.507694 64.786506 - H12 77.825283 51.037820 64.800518 - H21 74.832183 51.250769 64.898338 - H22 75.703774 49.780896 64.912350 - C1 53.772863 51.376390 26.278837 - C2 55.039336 50.955687 26.169396 - H11 52.977217 50.744712 26.408965 - H12 53.500252 52.362928 26.241022 - H21 55.311947 49.969149 26.207211 - H22 55.834982 51.587365 26.039268 - C1 18.285442 21.400117 16.765941 - C2 18.403987 22.672398 17.166155 - H11 19.000388 20.911094 16.219396 - H12 17.470504 20.815984 16.974911 - H21 19.218925 23.256531 16.957185 - H22 17.689041 23.161421 17.712701 - C1 12.323663 7.091078 7.684230 - C2 11.085296 6.598646 7.554311 - H11 12.682756 7.870928 7.125760 - H12 13.009121 6.726588 8.352286 - H21 10.399838 6.963136 6.886256 - H22 10.726203 5.818796 8.112782 - C1 57.895256 47.520514 78.162749 - C2 58.407278 48.756625 78.215507 - H11 57.599017 47.068636 77.292661 - H12 57.759608 46.929743 78.988336 - H21 58.542926 49.347395 77.389920 - H22 58.703517 49.208502 79.085595 - C1 65.319303 46.125251 47.336087 - C2 64.427805 47.093195 47.583547 - H11 66.320645 46.216477 47.531013 - H12 65.069931 45.217573 46.932432 - H21 64.677176 48.000873 47.987203 - H22 63.426463 47.001969 47.388621 - C1 37.127909 7.625215 2.334875 - C2 38.043759 6.738021 2.743565 - H11 36.195506 7.361981 2.002706 - H12 37.287802 8.636788 2.322317 - H21 37.883866 5.726448 2.756123 - H22 38.976162 7.001254 3.075734 - C1 3.584879 14.091997 26.432041 - C2 4.166743 12.891205 26.320449 - H11 2.578238 14.244308 26.320327 - H12 4.100722 14.952543 26.637882 - H21 3.650900 12.030659 26.114609 - H22 5.173384 12.738893 26.432163 - C1 31.199873 21.285780 63.305202 - C2 32.268041 20.577885 63.693561 - H11 30.444189 20.899229 62.732032 - H12 31.054567 22.269433 63.550795 - H21 32.413347 19.594232 63.447968 - H22 33.023725 20.964436 64.266731 - C1 59.977888 48.045174 61.997879 - C2 59.815799 49.373248 62.051441 - H11 59.198744 47.383166 61.937181 - H12 60.893752 47.586965 62.013399 - H21 58.899935 49.831457 62.035922 - H22 60.594942 50.035256 62.112139 - C1 78.389621 1.430750 44.299925 - C2 78.502721 2.650808 44.839913 - H11 78.622111 0.567920 44.800404 - H12 78.061733 1.264471 43.343973 - H21 78.830609 2.817087 45.795865 - H22 78.270232 3.513638 44.339435 - C1 61.606004 1.254226 44.863128 - C2 62.127761 1.649599 43.695065 - H11 61.641625 1.818238 45.717309 - H12 61.130287 0.356719 44.994197 - H21 62.603478 2.547106 43.563996 - H22 62.092140 1.085587 42.840884 - C1 76.741026 61.487624 14.390072 - C2 77.461986 62.613246 14.468266 - H11 75.778132 61.408965 14.730148 - H12 77.095797 60.616832 13.984040 - H21 77.107215 63.484038 14.874298 - H22 78.424880 62.691905 14.128190 - C1 70.995794 27.648288 60.695772 - C2 72.042546 26.855089 60.956668 - H11 71.086746 28.627523 60.409713 - H12 70.021917 27.338109 60.761768 - H21 73.016423 27.165269 60.890673 - H22 71.951594 25.875854 61.242727 - C1 42.655914 12.519322 7.972563 - C2 43.058527 11.255921 7.786440 - H11 43.140210 13.181893 8.585311 - H12 41.832018 12.922417 7.516808 - H21 43.882423 10.852825 8.242196 - H22 42.574231 10.593349 7.173693 - C1 49.649560 36.054190 73.653395 - C2 50.337056 37.166807 73.940368 - H11 50.092777 35.163068 73.411600 - H12 48.626447 36.006829 73.653131 - H21 51.360170 37.214167 73.940632 - H22 49.893840 38.057929 74.182163 - C1 76.528729 24.433700 56.651430 - C2 77.289752 25.484396 56.320065 - H11 75.670224 24.510333 57.204695 - H12 76.745316 23.470814 56.377669 - H21 77.073164 26.447281 56.593826 - H22 78.148256 25.407762 55.766800 - C1 10.280477 76.514126 64.374250 - C2 11.427855 76.031052 63.881214 - H11 10.113794 77.510330 64.543950 - H12 9.479357 75.925389 64.620422 - H21 12.228975 76.619789 63.635043 - H22 11.594538 75.034848 63.711514 - C1 9.449997 60.232491 63.612952 - C2 10.290652 59.337754 63.078474 - H11 9.736645 61.170212 63.908780 - H12 8.454265 60.049471 63.767951 - H21 11.286384 59.520773 62.923475 - H22 10.004003 58.400032 62.782645 - C1 49.271862 69.781833 10.076548 - C2 50.249792 70.557483 9.591840 - H11 48.286101 69.889688 9.820330 - H12 49.432748 69.019725 10.741612 - H21 50.088906 71.319591 8.926775 - H22 51.235552 70.449628 9.848057 - C1 73.568075 23.790000 68.110127 - C2 72.293581 24.176826 68.247790 - H11 74.075553 23.823618 67.221116 - H12 74.135622 23.430097 68.883021 - H21 71.726035 24.536730 67.474897 - H22 71.786104 24.143208 69.136801 - C1 23.734383 64.425930 22.479366 - C2 24.386247 63.256700 22.509303 - H11 24.203944 65.335389 22.516775 - H12 22.714979 64.502704 22.416705 - H21 25.405650 63.179926 22.571964 - H22 23.916686 62.347241 22.471894 - C1 51.945481 41.999057 9.550699 - C2 52.851621 42.710563 10.233040 - H11 50.989742 42.322394 9.374573 - H12 52.136898 41.075572 9.151277 - H21 52.660204 43.634049 10.632463 - H22 53.807360 42.387227 10.409167 - C1 49.731203 73.179956 50.097343 - C2 48.512705 73.333326 49.563806 - H11 49.905018 72.679081 50.973651 - H12 50.585179 73.551465 49.671069 - H21 47.658729 72.961817 49.990080 - H22 48.338890 73.834201 48.687497 - C1 38.867649 32.616462 78.464929 - C2 37.810037 31.975331 78.978084 - H11 39.263802 33.468528 78.872422 - H12 39.363583 32.305185 77.624596 - H21 37.314103 32.286608 79.818417 - H22 37.413884 31.123265 78.570591 - C1 5.677432 20.624340 76.394763 - C2 6.172413 21.831984 76.693951 - H11 4.879233 20.480300 75.769356 - H12 6.058120 19.749745 76.767809 - H21 5.791725 22.706579 76.320905 - H22 6.970612 21.976024 77.319358 - C1 45.654311 22.881439 6.011360 - C2 45.089401 21.684520 5.808424 - H11 45.124687 23.719609 6.268214 - H12 46.660431 23.052859 5.925681 - H21 44.083281 21.513100 5.894104 - H22 45.619025 20.846351 5.551570 - C1 61.331918 16.578218 78.365526 - C2 61.667425 15.429793 78.966753 - H11 60.549850 16.664931 77.709893 - H12 61.830989 17.460193 78.514029 - H21 61.168354 14.547818 78.818249 - H22 62.449493 15.343080 79.622386 - C1 43.386200 21.892619 61.316423 - C2 42.162443 21.391897 61.105193 - H11 43.578733 22.894614 61.405532 - H12 44.225895 21.312977 61.405484 - H21 41.322748 21.971539 61.016132 - H22 41.969910 20.389902 61.016084 - C1 34.059096 73.188330 71.011901 - C2 34.982848 73.312510 70.050557 - H11 33.170203 72.696707 70.880823 - H12 34.168812 73.575207 71.953862 - H21 34.873132 72.925633 69.108595 - H22 35.871741 73.804133 70.181635 - C1 38.440300 35.483334 32.700819 - C2 38.662581 36.750198 33.073064 - H11 39.058162 34.705113 32.949058 - H12 37.634947 35.192966 32.138595 - H21 39.467934 37.040566 33.635289 - H22 38.044719 37.528419 32.824826 - C1 69.063192 74.063187 38.163187 - C2 69.812348 73.251286 38.919827 - H11 69.318538 75.032000 37.950577 - H12 68.175941 73.779204 37.737578 - H21 70.699599 73.535269 39.345436 - H22 69.557003 72.282472 39.132437 - C1 52.351467 16.724643 6.038175 - C2 52.085888 15.660518 6.806307 - H11 51.632976 17.374155 5.705146 - H12 53.293972 16.972709 5.723291 - H21 51.143383 15.412452 7.121191 - H22 52.804378 15.011006 7.139336 - C1 53.773057 3.131617 21.346092 - C2 54.118995 2.301364 20.354160 - H11 53.057363 2.909885 22.044390 - H12 54.196957 4.053659 21.484480 - H21 53.695095 1.379322 20.215773 - H22 54.834689 2.523096 19.655863 - C1 39.729268 11.211416 12.831461 - C2 39.225257 9.983304 12.656432 - H11 40.442355 11.434642 13.531947 - H12 39.441309 12.024091 12.278611 - H21 39.513216 9.170629 13.209282 - H22 38.512170 9.760078 11.955946 - C1 48.770834 27.134949 58.374551 - C2 47.575929 27.202707 57.774108 - H11 48.909518 26.753301 59.314825 - H12 49.640040 27.459442 57.940745 - H21 46.706722 26.878213 58.207914 - H22 47.437244 27.584355 56.833834 - C1 34.264247 18.651999 4.558307 - C2 34.377665 19.964477 4.798013 - H11 33.504431 18.242186 4.007184 - H12 34.928395 17.954750 4.907240 - H21 33.713517 20.661726 4.449080 - H22 35.137481 20.374290 5.349136 - C1 60.320995 51.983564 4.751125 - C2 60.504210 51.232595 5.844468 - H11 60.858082 52.832811 4.552834 - H12 59.629368 51.767751 4.027191 - H21 61.195837 51.448407 6.568402 - H22 59.967123 50.383347 6.042759 - C1 27.983833 42.191094 68.767915 - C2 27.039766 43.138003 68.697045 - H11 27.782122 41.187996 68.721961 - H12 28.981856 42.395482 68.873646 - H21 26.041743 42.933614 68.591314 - H22 27.241478 44.141100 68.742999 - C1 69.860257 53.673887 22.459456 - C2 70.517349 54.147759 21.393343 - H11 70.108289 53.907350 23.425364 - H12 69.057975 53.040717 22.392804 - H21 71.319631 54.780929 21.459995 - H22 70.269317 53.914296 20.427434 - C1 28.772584 61.110305 59.945500 - C2 27.599121 60.525982 59.672606 - H11 29.440828 61.398889 59.224963 - H12 29.094146 61.314591 60.896220 - H21 27.277559 60.321695 58.721886 - H22 26.930877 60.237398 60.393142 - C1 50.795223 14.803453 55.298471 - C2 49.588248 14.252225 55.478137 - H11 51.022477 15.765257 55.567341 - H12 51.586041 14.306603 54.878053 - H21 48.797429 14.749074 55.898554 - H22 49.360994 13.290421 55.209266 - C1 62.722266 69.333394 27.483587 - C2 61.728976 70.160623 27.134319 - H11 62.831577 68.948668 28.426476 - H12 63.450785 69.020361 26.835302 - H21 61.000457 70.473657 27.782605 - H22 61.619664 70.545350 26.191430 - C1 21.647804 55.875140 23.234346 - C2 20.423492 56.403628 23.355508 - H11 21.878972 55.132703 22.567747 - H12 22.449333 56.171802 23.798745 - H21 19.621963 56.106966 22.791108 - H22 20.192324 57.146064 24.022106 - C1 6.938826 4.973082 46.422104 - C2 6.506494 6.047301 45.749747 - H11 6.606607 4.021511 46.240042 - H12 7.635713 5.018560 47.171293 - H21 5.809607 6.001824 45.000558 - H22 6.838713 6.998872 45.931809 - C1 5.361192 13.729814 74.404797 - C2 5.894501 13.898395 73.188211 - H11 5.038559 14.504307 74.992226 - H12 5.233983 12.813125 74.843548 - H21 6.021710 14.815085 72.749460 - H22 6.217134 13.123902 72.600782 - C1 59.006064 19.655428 43.144029 - C2 60.172106 18.997333 43.157414 - H11 58.881722 20.592156 43.539104 - H12 58.146861 19.273797 42.737666 - H21 61.031309 19.378964 43.563778 - H22 60.296448 18.060605 42.762340 - C1 3.689702 13.356969 7.762442 - C2 2.509922 12.913394 8.214417 - H11 4.443252 12.738128 7.449071 - H12 3.931286 14.349962 7.694577 - H21 2.268338 11.920401 8.282282 - H22 1.756372 13.532236 8.527787 - C1 29.326466 52.529724 9.266106 - C2 29.800414 51.302321 9.514654 - H11 28.332695 52.733483 9.125021 - H12 29.920467 53.361269 9.197542 - H21 29.206413 50.470777 9.583218 - H22 30.794185 51.098563 9.655738 - C1 5.376221 54.594217 70.698074 - C2 5.285766 55.812450 71.246387 - H11 5.922306 53.830142 71.106710 - H12 4.906433 54.330724 69.826940 - H21 5.755554 56.075943 72.117521 - H22 4.739681 56.576525 70.837751 - C1 38.826539 24.412406 42.124851 - C2 40.118207 24.079107 42.240721 - H11 38.059349 23.827535 42.468871 - H12 38.504218 25.278411 41.683095 - H21 40.440527 23.213101 42.682477 - H22 40.885397 24.663977 41.896701 - C1 49.159042 21.075000 8.101002 - C2 48.801694 19.881289 8.591182 - H11 49.116268 21.312521 7.105634 - H12 49.503236 21.844364 8.682908 - H21 48.457500 19.111926 8.009276 - H22 48.844468 19.643768 9.586550 - C1 33.472990 28.463003 70.116057 - C2 33.242441 28.991935 68.907753 - H11 34.358617 28.569315 70.619413 - H12 32.781830 27.910542 70.631894 - H21 33.933601 29.544396 68.391915 - H22 32.356814 28.885623 68.404397 - C1 70.614462 38.659056 22.283846 - C2 69.363955 38.206427 22.439665 - H11 71.329107 38.167688 21.739012 - H12 70.954609 39.532213 22.697249 - H21 69.023809 37.333270 22.026263 - H22 68.649311 38.697795 22.984499 - C1 30.831665 39.953927 13.754037 - C2 29.719477 39.243544 13.980564 - H11 31.771700 39.547316 13.756201 - H12 30.829749 40.959740 13.560800 - H21 29.721392 38.237731 14.173801 - H22 28.779441 39.650155 13.978401 - C1 48.747756 48.155795 23.609873 - C2 50.025882 48.333615 23.967217 - H11 48.170203 48.891922 23.193275 - H12 48.247221 47.269679 23.725054 - H21 50.526417 49.219731 23.852035 - H22 50.603435 47.597488 24.383814 - C1 22.245771 26.340927 28.951508 - C2 22.885482 26.132741 30.109243 - H11 21.606631 25.661056 28.529278 - H12 22.345321 27.196402 28.397200 - H21 22.785933 25.277267 30.663550 - H22 23.524622 26.812613 30.531473 - C1 7.230413 62.330139 16.996501 - C2 8.161855 62.660802 16.093174 - H11 7.306168 62.553041 17.993286 - H12 6.368995 61.828327 16.761664 - H21 9.023272 63.162613 16.328011 - H22 8.086100 62.437900 15.096389 - C1 55.204617 49.119980 31.406331 - C2 56.095154 49.064970 32.404749 - H11 54.626225 49.942166 31.210172 - H12 55.031848 48.344195 30.760334 - H21 56.267922 49.840755 33.050746 - H22 56.673545 48.242785 32.600908 - C1 38.021404 5.050175 40.263217 - C2 37.446145 4.464060 39.205641 - H11 37.530896 5.699461 40.885176 - H12 38.997138 4.895271 40.533314 - H21 36.470411 4.618964 38.935545 - H22 37.936653 3.814774 38.583682 - C1 8.468992 7.465683 75.470315 - C2 9.424019 7.083319 76.327428 - H11 7.472176 7.479979 75.705170 - H12 8.660252 7.773907 74.512494 - H21 9.232759 6.775094 77.285249 - H22 10.420835 7.069022 76.092573 - C1 48.940251 67.663173 52.655373 - C2 47.776154 68.255589 52.360684 - H11 49.103148 66.656986 52.555087 - H12 49.759259 68.169661 53.004227 - H21 46.957146 67.749100 52.011830 - H22 47.613257 69.261775 52.460970 - C1 56.743972 59.562021 45.264758 - C2 57.381417 59.724445 46.431036 - H11 57.135201 59.039809 44.475303 - H12 55.815063 59.947228 45.070469 - H21 58.310325 59.339238 46.625325 - H22 56.990187 60.246657 47.220490 - C1 69.545570 74.611082 61.290548 - C2 70.596788 74.794873 62.099303 - H11 69.038811 73.724169 61.215822 - H12 69.165637 75.342969 60.683098 - H21 70.976721 74.062985 62.706753 - H22 71.103547 75.681786 62.174029 - C1 26.870100 49.697857 51.554059 - C2 27.426508 50.714198 50.882955 - H11 27.320997 49.229651 52.345564 - H12 25.949878 49.308787 51.328625 - H21 28.346730 51.103267 51.108389 - H22 26.975612 51.182403 50.091450 - C1 45.834753 54.052785 11.638487 - C2 46.941445 53.462151 12.106787 - H11 45.017656 53.535080 11.301831 - H12 45.718365 55.068685 11.580136 - H21 47.057833 52.446251 12.165138 - H22 47.758542 53.979857 12.443443 - C1 30.758469 12.802026 18.726973 - C2 31.415146 11.655621 18.509137 - H11 31.215678 13.718075 18.755581 - H12 29.747360 12.852959 18.882108 - H21 32.426256 11.604688 18.354002 - H22 30.957938 10.739572 18.480530 - C1 69.058542 48.098454 34.961403 - C2 69.096107 46.765986 35.088048 - H11 68.408216 48.696814 35.479136 - H12 69.677182 48.624019 34.336848 - H21 68.477467 46.240421 35.712604 - H22 69.746432 46.167627 34.570316 - C1 27.032510 33.272349 49.654855 - C2 26.569458 33.042557 50.890047 - H11 26.895556 32.627141 48.871303 - H12 27.560044 34.111386 49.396534 - H21 26.041924 32.203521 51.148368 - H22 26.706412 33.687765 51.673599 - C1 77.336060 22.107934 15.859765 - C2 76.810623 22.120430 17.091301 - H11 76.898517 22.565134 15.054453 - H12 78.216806 21.640195 15.626288 - H21 75.929877 22.588169 17.324777 - H22 77.248167 21.663230 17.896613 - C1 48.869062 24.902172 44.366123 - C2 49.618299 23.793219 44.408436 - H11 47.848789 24.891316 44.277078 - H12 49.257361 25.848417 44.419477 - H21 49.230000 22.846974 44.355082 - H22 50.638572 23.804075 44.497481 - C1 30.801369 42.334352 24.694499 - C2 30.982439 41.014891 24.832910 - H11 29.906833 42.756862 24.429371 - H12 31.543175 43.024794 24.842878 - H21 30.240633 40.324448 24.684530 - H22 31.876976 40.592381 25.098038 - C1 6.912092 47.183378 16.029230 - C2 7.169977 48.495093 16.105517 - H11 7.641385 46.467504 15.960966 - H12 5.965275 46.792832 16.033147 - H21 8.116794 48.885639 16.101600 - H22 6.440684 49.210967 16.173781 - C1 9.431139 70.453594 16.154237 - C2 10.294012 71.310884 16.714080 - H11 8.467950 70.328731 16.479323 - H12 9.666502 69.855341 15.356928 - H21 10.058649 71.909137 17.511389 - H22 11.257201 71.435747 16.388995 - C1 20.630603 4.733452 62.290436 - C2 21.052020 3.594721 62.854900 - H11 19.741969 4.819852 61.788570 - H12 21.163776 5.607562 62.316181 - H21 20.518847 2.720611 62.829154 - H22 21.940654 3.508321 63.356765 - C1 56.070085 61.798516 56.896781 - C2 55.815266 62.195484 55.643623 - H11 56.892270 62.099360 57.428297 - H12 55.462837 61.162834 57.422293 - H21 56.422513 62.831167 55.118112 - H22 54.993081 61.894641 55.112108 - C1 23.392203 15.023053 3.585689 - C2 24.575736 14.744630 4.146628 - H11 23.242049 15.060875 2.573253 - H12 22.544057 15.220079 4.124980 - H21 25.423881 14.547605 3.607337 - H22 24.725889 14.706809 5.159064 - C1 71.069571 78.533781 15.448539 - C2 72.269034 77.939433 15.417537 - H11 70.943252 79.546762 15.531703 - H12 70.184155 78.022126 15.391523 - H21 73.154451 78.451088 15.474552 - H22 72.395353 76.926452 15.334372 - C1 1.791619 15.193775 47.903072 - C2 1.516311 14.478444 49.000992 - H11 1.614928 16.199633 47.825398 - H12 2.200529 14.791291 47.054660 - H21 1.107401 14.880928 49.849404 - H22 1.693001 13.472586 49.078665 - C1 10.698148 76.547329 70.839608 - C2 10.561357 77.706903 70.184172 - H11 9.951002 76.121542 71.395920 - H12 11.560675 75.995027 70.836152 - H21 9.698829 78.259205 70.187628 - H22 11.308502 78.132690 69.627860 - C1 23.558407 72.777767 10.917548 - C2 24.812373 72.870615 10.457255 - H11 23.009633 73.584862 11.228111 - H12 23.049472 71.892355 10.995239 - H21 25.321308 73.756026 10.379564 - H22 25.361146 72.063520 10.146692 - C1 63.154068 27.688429 44.726968 - C2 62.775433 26.404881 44.681546 - H11 64.113177 27.987570 44.926035 - H12 62.514333 28.471947 44.566213 - H21 63.415167 25.621362 44.842301 - H22 61.816324 26.105740 44.482479 - C1 56.695489 74.167669 60.962948 - C2 57.366720 73.160778 60.389763 - H11 57.104069 75.089899 61.140591 - H12 55.720732 74.094741 61.268781 - H21 58.341478 73.233705 60.083930 - H22 56.958141 72.238547 60.212120 - C1 72.778295 5.475190 74.810670 - C2 71.600062 5.549771 75.442434 - H11 73.125926 6.200426 74.176485 - H12 73.424494 4.687047 74.911967 - H21 70.953864 6.337914 75.341136 - H22 71.252432 4.824535 76.076618 - C1 69.179099 33.144357 24.432176 - C2 69.119688 33.969582 25.484980 - H11 69.919219 32.448635 24.301042 - H12 68.489090 33.144010 23.675280 - H21 69.809697 33.969930 26.241876 - H22 68.379568 34.665304 25.616113 - C1 34.492681 8.435878 73.779050 - C2 35.741645 8.569008 74.243041 - H11 34.012630 9.158239 73.234304 - H12 33.919244 7.601222 73.932423 - H21 36.315082 9.403664 74.089667 - H22 36.221697 7.846647 74.787786 - C1 74.042250 42.150995 10.111177 - C2 75.036279 42.679556 10.836057 - H11 73.520826 41.315475 10.392296 - H12 73.725219 42.540679 9.218629 - H21 75.353310 42.289872 11.728605 - H22 75.557703 43.515076 10.554938 - C1 42.724236 19.772296 18.961386 - C2 41.454726 19.562629 18.590840 - H11 43.517018 19.720991 18.314958 - H12 43.002274 20.000453 19.920366 - H21 41.176687 19.334471 17.631860 - H22 40.661944 19.613933 19.237267 - C1 60.874338 76.990666 47.798175 - C2 59.824182 77.806578 47.954321 - H11 61.845602 77.315598 47.789895 - H12 60.788870 75.977520 47.674747 - H21 59.909650 78.819724 48.077749 - H22 58.852918 77.481646 47.962602 - C1 65.374104 46.123188 10.775039 - C2 65.025054 44.850086 10.999308 - H11 65.104525 46.898872 11.387122 - H12 65.938103 46.421354 9.973786 - H21 64.461054 44.551920 11.800561 - H22 65.294632 44.074403 10.387225 - C1 73.029338 71.805861 41.096913 - C2 71.912666 71.105578 40.861182 - H11 73.966471 71.392618 41.092981 - H12 73.034106 72.809786 41.299682 - H21 71.907897 70.101653 40.658412 - H22 70.975533 71.518821 40.865114 - C1 53.260203 29.096722 40.566196 - C2 53.064501 30.416284 40.681859 - H11 52.705234 28.397384 41.068131 - H12 53.980246 28.683022 39.966701 - H21 52.344458 30.829984 41.281354 - H22 53.619470 31.115622 40.179924 - C1 1.359650 65.056231 2.335455 - C2 1.679649 64.428640 1.196749 - H11 1.673229 66.003751 2.565405 - H12 0.776156 64.638077 3.065993 - H21 2.263143 64.846794 0.466211 - H22 1.366070 63.481120 0.966798 - C1 11.518474 27.443722 45.182543 - C2 12.784273 27.878341 45.224726 - H11 11.059800 27.123018 44.324772 - H12 10.909457 27.397830 46.004734 - H21 13.393289 27.924233 44.402536 - H22 13.242947 28.199044 46.082497 - C1 35.367361 61.844339 11.665274 - C2 34.249342 61.259677 12.113744 - H11 35.570266 61.987466 10.671620 - H12 36.107495 62.194370 12.280648 - H21 33.509208 60.909647 11.498371 - H22 34.046437 61.116551 13.107398 - C1 73.481055 2.381057 5.007097 - C2 74.507896 2.904984 4.325908 - H11 72.880687 1.636962 4.639831 - H12 73.215293 2.683224 5.948940 - H21 74.773659 2.602816 3.384065 - H22 75.108265 3.649078 4.693174 - C1 77.390892 6.016157 54.163763 - C2 77.014726 7.122688 54.817223 - H11 77.046866 5.079494 54.394657 - H12 78.052209 6.019472 53.381681 - H21 76.353409 7.119373 55.599305 - H22 77.358752 8.059351 54.586329 - C1 66.806964 24.088688 47.745657 - C2 65.740564 23.549916 47.141144 - H11 67.233728 23.698802 48.591154 - H12 67.279699 24.933022 47.410062 - H21 65.267829 22.705582 47.476739 - H22 65.313800 23.939802 46.295646 - C1 58.859109 55.942100 74.928903 - C2 58.827858 54.603538 74.914875 - H11 59.725863 56.487056 74.901278 - H12 58.018714 56.526208 74.968361 - H21 59.668254 54.019430 74.875417 - H22 57.961104 54.058582 74.942500 - C1 20.234674 70.886112 69.086004 - C2 19.281662 71.826552 69.102198 - H11 21.154551 71.021637 68.656512 - H12 20.118653 69.957335 69.501836 - H21 19.397682 72.755329 68.686366 - H22 18.361785 71.691028 69.531690 - C1 6.468132 72.740497 52.558093 - C2 7.804627 72.711564 52.481518 - H11 5.953188 72.745419 53.443425 - H12 5.855754 72.759979 51.737351 - H21 8.417005 72.692082 53.302260 - H22 8.319571 72.706642 51.596186 - C1 64.475067 15.408226 53.648504 - C2 65.745563 15.770495 53.430509 - H11 63.982734 14.708662 53.085278 - H12 63.895747 15.802219 54.395607 - H21 66.324882 15.376501 52.683406 - H22 66.237895 16.470058 53.993735 - C1 73.676882 43.944810 21.626448 - C2 73.330706 42.665172 21.815149 - H11 74.616673 44.308490 21.809573 - H12 73.029089 44.660493 21.284154 - H21 73.978500 41.949488 22.157442 - H22 72.390916 42.301492 21.632024 - C1 8.416392 20.509747 23.061697 - C2 9.587299 21.152492 22.968004 - H11 8.336885 19.496045 23.184540 - H12 7.508250 20.981300 23.017884 - H21 10.495441 20.680938 23.011817 - H22 9.666806 22.166194 22.845162 - C1 1.704083 38.495416 0.693056 - C2 1.992409 37.187922 0.708830 - H11 0.748675 38.862609 0.656052 - H12 2.416290 39.231081 0.716755 - H21 1.280202 36.452257 0.685131 - H22 2.947817 36.820729 0.745834 - C1 47.355987 33.775394 23.997281 - C2 46.168124 33.249186 23.673232 - H11 48.180215 33.211611 24.224881 - H12 47.533711 34.783028 24.043012 - H21 45.990400 32.241552 23.627501 - H22 45.343896 33.812969 23.445632 - C1 43.404050 16.229040 32.787353 - C2 43.551175 14.898150 32.784534 - H11 43.712827 16.829701 33.557331 - H12 42.971175 16.750971 32.019752 - H21 43.984050 14.376219 33.552134 - H22 43.242398 14.297489 32.014556 - C1 46.775337 33.432097 45.820913 - C2 47.300463 32.633030 44.883547 - H11 46.759569 34.453585 45.747984 - H12 46.348166 33.084616 46.684502 - H21 47.727633 32.980511 44.019958 - H22 47.316231 31.611542 44.956476 - C1 75.761842 27.069965 4.301721 - C2 75.670406 27.784332 5.430543 - H11 76.603298 27.040693 3.718541 - H12 74.997511 26.496674 3.932750 - H21 76.434737 28.357623 5.799514 - H22 74.828950 27.813604 6.013723 - C1 34.265269 45.787437 36.530649 - C2 33.853542 45.108076 37.608550 - H11 34.156797 46.800517 36.426214 - H12 34.721030 45.347391 35.725885 - H21 33.397781 45.548121 38.413315 - H22 33.962014 44.094996 37.712985 - C1 2.390918 2.080301 28.380431 - C2 3.658100 1.663591 28.264140 - H11 2.117059 3.067058 28.362676 - H12 1.595921 1.445035 28.496277 - H21 4.453097 2.298857 28.148294 - H22 3.931959 0.676833 28.281895 - C1 43.846747 75.810858 2.062115 - C2 42.804097 76.530091 1.627941 - H11 43.883086 74.788075 2.022147 - H12 44.689872 76.226976 2.468305 - H21 41.960972 76.113974 1.221751 - H22 42.767757 77.552874 1.667909 - C1 50.884922 7.752844 32.783197 - C2 50.573837 8.740755 31.934564 - H11 50.573571 7.727281 33.758599 - H12 51.458671 6.945113 32.523608 - H21 50.000088 9.548487 32.194153 - H22 50.885188 8.766318 30.959161 - C1 40.489461 66.223216 79.490039 - C2 40.972824 64.998655 79.734435 - H11 39.489192 66.442837 79.474804 - H12 41.082017 67.036502 79.299128 - H21 40.380268 64.185369 79.925346 - H22 41.973094 64.779034 79.749670 - C1 45.939744 1.153274 16.460075 - C2 44.608297 1.260855 16.552797 - H11 46.570070 1.959586 16.420655 - H12 46.432481 0.256218 16.421286 - H21 44.115560 2.157911 16.591587 - H22 43.977971 0.454543 16.592218 - C1 70.399985 12.137260 48.561029 - C2 70.735697 13.182240 47.794064 - H11 69.773572 11.388149 48.252092 - H12 70.743229 12.004940 49.516895 - H21 70.392453 13.314559 46.838198 - H22 71.362110 13.931351 48.103001 - C1 22.454638 6.234256 51.196934 - C2 23.751627 6.564353 51.154779 - H11 21.973279 5.944209 52.053188 - H12 21.841999 6.245869 50.376238 - H21 24.364266 6.552740 51.975475 - H22 24.232986 6.854400 50.298525 - C1 9.120304 79.224340 73.354341 - C2 8.184763 79.360856 72.406160 - H11 9.029416 78.585198 74.149476 - H12 10.000311 79.748333 73.358988 - H21 7.304755 78.836863 72.401513 - H22 8.275651 79.999999 71.611024 - C1 5.847281 35.627685 65.821972 - C2 6.390350 34.548277 65.245019 - H11 5.537033 35.650537 66.797794 - H12 5.699455 36.515304 65.332805 - H21 6.538175 33.660658 65.734186 - H22 6.700598 34.525425 64.269197 - C1 37.977782 53.938790 12.032834 - C2 37.844915 53.489554 13.287208 - H11 37.529846 54.793078 11.688523 - H12 38.537791 53.463430 11.319092 - H21 37.284907 53.964914 14.000949 - H22 38.292852 52.635267 13.631519 - C1 46.836545 13.541271 58.529673 - C2 47.122869 14.841346 58.385640 - H11 45.882107 13.169720 58.528515 - H12 47.549471 12.816221 58.652320 - H21 46.409943 15.566396 58.262993 - H22 48.077307 15.212897 58.386798 - C1 14.285319 9.627328 27.541376 - C2 15.180622 8.759924 28.030216 - H11 14.490847 10.616541 27.373391 - H12 13.324612 9.369762 27.297030 - H21 16.141329 9.017491 28.274563 - H22 14.975094 7.770711 28.198202 - C1 1.790269 32.122223 13.436539 - C2 1.507632 33.290629 12.846738 - H11 2.720625 31.694089 13.424617 - H12 1.098314 31.564818 13.945953 - H21 2.199586 33.848034 12.337324 - H22 0.577275 33.718763 12.858660 - C1 67.130881 74.652521 15.092113 - C2 67.831762 75.636079 15.670302 - H11 66.138805 74.480427 15.279657 - H12 67.531771 73.994995 14.416873 - H21 67.430872 76.293606 16.345542 - H22 68.823837 75.808174 15.482758 - C1 8.987103 10.731203 6.950847 - C2 9.749328 9.989467 7.764335 - H11 9.118349 11.738027 6.816369 - H12 8.212928 10.350028 6.399157 - H21 10.523503 10.370642 8.316025 - H22 9.618082 8.982643 7.898814 - C1 41.520680 32.559014 29.864417 - C2 40.663485 31.858375 30.617572 - H11 42.334715 33.050861 30.244468 - H12 41.429682 32.658150 28.849087 - H21 40.754484 31.759238 31.632902 - H22 39.849451 31.366528 30.237521 - C1 51.778839 46.187359 15.562018 - C2 50.888835 47.165088 15.350218 - H11 52.784897 46.351377 15.661763 - H12 51.523491 45.198635 15.640924 - H21 51.144183 48.153812 15.271312 - H22 49.882777 47.001070 15.250473 - C1 29.321008 54.803303 13.549068 - C2 28.460975 55.336786 12.672336 - H11 29.697435 55.314065 14.353076 - H12 29.670013 53.842553 13.484575 - H21 28.111971 56.297536 12.736829 - H22 28.084549 54.826024 11.868328 - C1 77.575673 0.877468 57.625184 - C2 77.006642 0.905687 58.836930 - H11 77.367027 1.556512 56.887369 - H12 78.264292 0.174623 57.340903 - H21 76.318023 1.608533 59.121212 - H22 77.215288 0.226644 59.574745 - C1 38.435367 10.892873 71.231922 - C2 38.410801 11.798929 72.217507 - H11 39.123498 10.902102 70.473375 - H12 37.767957 10.119394 71.159137 - H21 39.078211 12.572408 72.290292 - H22 37.722669 11.789701 72.976054 - C1 74.756385 72.456677 10.057089 - C2 75.960179 72.746243 9.547235 - H11 73.894096 72.456928 9.504402 - H12 74.603283 72.212182 11.039833 - H21 76.113281 72.990738 8.564492 - H22 76.822468 72.745992 10.099922 - C1 0.609617 1.625784 72.335450 - C2 1.206370 2.517740 73.136212 - H11 0.218227 1.862575 71.419073 - H12 0.497651 0.636636 72.576393 - H21 1.318336 3.506889 72.895270 - H22 1.597761 2.280949 74.052589 - C1 43.679186 22.894246 79.760462 - C2 44.109260 21.628758 79.679854 - H11 42.692028 23.150245 79.855264 - H12 44.303581 23.705675 79.733653 - H21 43.484866 20.817330 79.706664 - H22 45.096418 21.372759 79.585053 - C1 33.281443 24.233215 21.982703 - C2 32.336812 25.122297 21.650853 - H11 33.511513 23.988294 22.950219 - H12 33.848162 23.728203 21.295101 - H21 31.770094 25.627309 22.338455 - H22 32.106743 25.367218 20.683338 - C1 25.739820 36.177095 44.754113 - C2 26.012871 37.148727 43.874173 - H11 25.956231 35.189533 44.590124 - H12 25.293094 36.345094 45.660322 - H21 26.459597 36.980729 42.967963 - H22 25.796461 38.136289 44.038161 - C1 32.705981 41.872462 7.988177 - C2 32.086246 40.690361 7.880988 - H11 33.625929 42.066667 7.581996 - H12 32.308773 42.675346 8.484771 - H21 32.483455 39.887477 7.384393 - H22 31.166298 40.496156 8.287169 - C1 68.258830 50.569596 25.013039 - C2 67.574528 51.581900 25.560664 - H11 69.279722 50.556744 24.931693 - H12 67.815140 49.728579 24.632469 - H21 68.018219 52.422917 25.941234 - H22 66.553636 51.594752 25.642011 - C1 51.672952 26.420372 39.191988 - C2 50.789717 27.415665 39.341017 - H11 52.549572 26.516552 38.671132 - H12 51.541332 25.484671 39.587139 - H21 50.921337 28.351365 38.945866 - H22 49.913097 27.319485 39.861873 - C1 64.559872 17.826425 75.299780 - C2 64.641319 18.591593 76.395593 - H11 64.695741 16.811306 75.308462 - H12 64.355302 18.196133 74.366789 - H21 64.845889 18.221885 77.328583 - H22 64.505450 19.606712 76.386910 - C1 58.028511 52.923870 10.790704 - C2 58.611933 53.997476 11.338344 - H11 58.175286 51.967893 11.127704 - H12 57.389625 52.974270 9.991775 - H21 59.250818 53.947077 12.137274 - H22 58.465157 54.953453 11.001344 - C1 55.086403 53.575611 20.743428 - C2 55.255610 52.248780 20.681713 - H11 54.964880 54.168444 19.917120 - H12 55.065200 54.101948 21.621792 - H21 55.276813 51.722443 19.803349 - H22 55.377132 51.655947 21.508021 - C1 18.741894 56.521017 56.345770 - C2 18.881357 57.729603 56.905048 - H11 18.302229 55.726707 56.819868 - H12 19.063923 56.295897 55.399925 - H21 18.559328 57.954723 57.850893 - H22 19.321022 58.523913 56.430949 - C1 34.590863 31.072641 46.692679 - C2 33.346202 30.611850 46.515448 - H11 35.194855 30.784020 47.467854 - H12 35.036732 31.749935 46.066997 - H21 32.900333 29.934556 47.141130 - H22 32.742210 30.900472 45.740274 - C1 34.531193 69.101481 22.981803 - C2 33.557129 68.515864 23.689738 - H11 34.578858 70.110752 22.814160 - H12 35.305142 68.586173 22.552310 - H21 32.783180 69.031172 24.119231 - H22 33.509464 67.506593 23.857382 - C1 43.000998 74.505266 53.157466 - C2 41.829177 75.148640 53.081143 - H11 43.900175 74.941013 52.932500 - H12 43.090242 73.526839 53.446811 - H21 41.739933 76.127067 52.791798 - H22 40.930000 74.712893 53.306109 - C1 24.494936 15.368202 45.789450 - C2 23.613376 16.244146 45.290958 - H11 24.227556 14.465984 46.193821 - H12 25.505904 15.531568 45.805552 - H21 22.602408 16.080779 45.274856 - H22 23.880756 17.146363 44.886587 - C1 79.471639 23.306346 62.551176 - C2 79.347996 23.578587 63.856365 - H11 79.185571 23.952652 61.809922 - H12 79.861997 22.430408 62.191515 - H21 78.957637 24.454525 64.216026 - H22 79.634063 22.932281 64.597619 - C1 39.761422 4.820517 36.094636 - C2 39.919663 4.494254 34.805670 - H11 39.375649 4.181254 36.795725 - H12 40.013719 5.734981 36.480778 - H21 39.667366 3.579790 34.419528 - H22 40.305436 5.133518 34.104582 - C1 41.901327 24.934669 69.282238 - C2 42.269496 23.647291 69.276661 - H11 42.546094 25.707249 69.091454 - H12 40.946013 25.247979 69.477726 - H21 43.224809 23.333980 69.081172 - H22 41.624729 22.874710 69.467444 - C1 28.387637 24.393144 78.372184 - C2 28.691811 23.321206 79.114712 - H11 29.013406 24.784065 77.661833 - H12 27.505301 24.906393 78.456220 - H21 29.574147 22.807957 79.030676 - H22 28.066043 22.930285 79.825063 - C1 62.567006 23.304354 66.717579 - C2 63.282777 24.276256 66.137925 - H11 61.605792 23.431139 67.047724 - H12 62.924475 22.357778 66.876367 - H21 62.925308 25.222832 65.979136 - H22 64.243992 24.149471 65.807780 - C1 19.367500 28.369737 7.369477 - C2 20.158447 27.752284 6.482868 - H11 18.498880 28.848522 7.114005 - H12 19.568965 28.411767 8.372797 - H21 19.956982 27.710254 5.479549 - H22 21.027068 27.273499 6.738340 - C1 4.559124 23.847923 74.443449 - C2 3.633532 22.880494 74.460208 - H11 4.336135 24.844285 74.524338 - H12 5.562842 23.667579 74.348424 - H21 2.629814 23.060839 74.555233 - H22 3.856521 21.884133 74.379319 - C1 20.085934 5.105069 26.963087 - C2 20.039544 3.805047 27.280440 - H11 19.274110 5.635079 26.632881 - H12 20.936886 5.671615 27.025609 - H21 19.188591 3.238501 27.217918 - H22 20.851367 3.275037 27.610646 - C1 46.633719 75.051711 23.913491 - C2 45.945756 73.941177 23.619652 - H11 46.708048 75.436147 24.859899 - H12 47.139682 75.604001 23.214934 - H21 45.439794 73.388888 24.318209 - H22 45.871428 73.556741 22.673244 - C1 35.980963 26.010683 29.059666 - C2 35.054293 26.070682 30.024344 - H11 35.896107 26.499938 28.163880 - H12 36.847457 25.470818 29.141755 - H21 34.187800 26.610547 29.942255 - H22 35.139149 25.581427 30.920130 - C1 64.996109 74.330667 79.341201 - C2 64.023626 75.241273 79.475341 - H11 65.993574 74.561851 79.366131 - H12 64.818925 73.331395 79.203124 - H21 64.200810 76.240545 79.613418 - H22 63.026161 75.010089 79.450411 - C1 9.126784 41.934662 2.655272 - C2 9.220907 40.662912 3.063577 - H11 9.923767 42.477306 2.309788 - H12 8.250409 42.464728 2.656355 - H21 10.097282 40.132846 3.062495 - H22 8.423924 40.120268 3.409061 - C1 58.287992 28.522192 60.465467 - C2 57.076079 28.949100 60.842215 - H11 59.136736 29.089865 60.545370 - H12 58.461484 27.594426 60.067780 - H21 56.902587 29.876865 61.239902 - H22 56.227335 28.381427 60.762311 - C1 42.747720 4.328136 6.551441 - C2 42.473960 5.630428 6.699811 - H11 42.789156 3.667197 7.332751 - H12 42.937197 3.890605 5.644982 - H21 42.284483 6.067959 7.606270 - H22 42.432524 6.291367 5.918501 - C1 12.584574 25.221108 5.203097 - C2 13.345651 24.252086 4.678997 - H11 12.077367 25.908597 4.638205 - H12 12.449820 25.350979 6.210062 - H21 13.480405 24.122215 3.672032 - H22 13.852858 23.564597 5.243889 - C1 24.613068 30.371185 76.976580 - C2 23.691570 29.421573 77.181512 - H11 25.614906 30.176631 76.890133 - H12 24.388505 31.366730 76.890168 - H21 23.916132 28.426028 77.267924 - H22 22.689732 29.616127 77.267959 - C1 75.047854 24.325896 62.800126 - C2 75.885511 24.572211 63.815302 - H11 75.051852 23.453431 62.263664 - H12 74.337300 24.990596 62.480298 - H21 76.596064 23.907510 64.135130 - H22 75.881512 25.444676 64.351765 - C1 64.913005 44.929075 3.581243 - C2 65.204195 46.181027 3.956405 - H11 63.966879 44.615932 3.345043 - H12 65.613515 44.186209 3.500997 - H21 64.503685 46.923893 4.036651 - H22 66.150321 46.494170 4.192605 - C1 52.054562 41.846439 78.533413 - C2 51.083698 42.173096 79.395759 - H11 52.396111 40.889634 78.403522 - H12 52.531926 42.527712 77.935924 - H21 50.606333 41.491823 79.993248 - H22 50.742148 43.129901 79.525650 - C1 15.036213 75.025481 31.368600 - C2 14.805687 75.311447 32.656235 - H11 14.362265 74.541415 30.768203 - H12 15.904608 75.268337 30.882890 - H21 13.937292 75.068590 33.141944 - H22 15.479635 75.795513 33.256632 - C1 53.198298 46.491980 3.913145 - C2 54.454873 46.035425 3.987290 - H11 52.643812 46.482251 3.052067 - H12 52.692874 46.886809 4.711682 - H21 54.960296 45.640596 3.188753 - H22 55.009359 46.045154 4.848367 - C1 72.326105 23.972012 59.099582 - C2 73.508216 24.329227 59.617204 - H11 71.742527 24.599420 58.538512 - H12 71.912583 23.043296 59.224044 - H21 73.921738 25.257942 59.492743 - H22 74.091794 23.701818 60.178274 - C1 49.839448 17.174431 26.673828 - C2 49.223450 16.866684 27.822201 - H11 50.569085 16.593190 26.250990 - H12 49.629399 18.015253 26.128025 - H21 49.433499 16.025862 28.368004 - H22 48.493813 17.447925 28.245040 - C1 3.146576 68.472381 53.317966 - C2 3.421245 68.365466 52.011808 - H11 3.311149 67.719957 53.993079 - H12 2.750322 69.314986 53.744584 - H21 3.817499 67.522862 51.585190 - H22 3.256671 69.117890 51.336695 - C1 77.607820 6.773850 23.619720 - C2 77.939739 5.480494 23.719629 - H11 76.978483 7.247556 24.274351 - H12 77.957187 7.391078 22.880818 - H21 77.590372 4.863267 24.458531 - H22 78.569076 5.006788 23.064998 - C1 14.461098 22.658831 70.577843 - C2 15.317370 22.874276 71.584473 - H11 14.468702 21.812285 70.001383 - H12 13.731238 23.323650 70.305221 - H21 16.047230 22.209457 71.857096 - H22 15.309766 23.720822 72.160934 - C1 26.420808 5.688563 54.232085 - C2 26.372204 4.360283 54.070126 - H11 25.588653 6.285075 54.258437 - H12 27.293961 6.212443 54.342344 - H21 25.499050 3.836403 53.959867 - H22 27.204359 3.763771 54.043774 - C1 59.195060 44.136081 19.584220 - C2 57.886765 44.416098 19.637851 - H11 59.922114 44.764928 19.937698 - H12 59.571540 43.271043 19.185503 - H21 57.510285 45.281137 20.036568 - H22 57.159711 43.787252 19.284372 - C1 21.706549 23.469656 3.274283 - C2 22.996227 23.827695 3.236092 - H11 20.932914 24.134862 3.184879 - H12 21.392352 22.502447 3.395900 - H21 23.310424 24.794904 3.114475 - H22 23.769862 23.162488 3.325496 - C1 32.879535 75.463869 67.088913 - C2 33.151730 74.348782 67.778414 - H11 32.895747 75.513455 66.066034 - H12 32.633728 76.354849 67.530205 - H21 33.397537 73.457803 67.337122 - H22 33.135518 74.299196 68.801293 - C1 71.999186 26.178111 79.767232 - C2 72.673464 25.021326 79.756329 - H11 70.976611 26.235682 79.772577 - H12 72.453015 27.096276 79.771084 - H21 72.219636 24.103160 79.752477 - H22 73.696040 24.963754 79.750984 - C1 35.121508 46.294879 26.631603 - C2 34.583453 46.719304 27.781943 - H11 35.700676 45.453579 26.555571 - H12 34.996184 46.778182 25.737335 - H21 34.708777 46.236001 28.676212 - H22 34.004285 47.560604 27.857976 - C1 46.800621 54.542786 60.587135 - C2 46.442531 53.252648 60.571721 - H11 47.774968 54.858462 60.586315 - H12 46.128319 55.315329 60.600956 - H21 47.114833 52.480105 60.557899 - H22 45.468185 52.936972 60.572541 - C1 23.590054 30.527222 64.819036 - C2 23.181570 29.368837 64.285927 - H11 22.953483 31.212076 65.237075 - H12 24.571178 30.819455 64.850671 - H21 22.200447 29.076604 64.254292 - H22 23.818141 28.683983 63.867888 - C1 63.996808 68.310533 58.060059 - C2 65.294167 68.009046 57.922629 - H11 63.242481 67.628758 57.936859 - H12 63.656826 69.246608 58.299180 - H21 65.634150 67.072971 57.683507 - H22 66.048494 68.690820 58.045829 - C1 59.759401 71.490598 57.570005 - C2 61.091401 71.606039 57.643298 - H11 59.127251 72.291427 57.480211 - H12 59.268022 70.592395 57.597976 - H21 61.582780 72.504242 57.615327 - H22 61.723551 70.805210 57.733092 - C1 49.378712 43.658744 11.222691 - C2 48.380314 42.771888 11.320716 - H11 49.231663 44.670861 11.167932 - H12 50.367901 43.394681 11.194768 - H21 47.391125 43.035951 11.348639 - H22 48.527363 41.759770 11.375475 - C1 59.252119 52.586795 72.306290 - C2 58.772381 51.584406 73.053276 - H11 59.385214 53.539495 72.657932 - H12 59.523679 52.479601 71.324573 - H21 58.500821 51.691600 74.034993 - H22 58.639286 50.631705 72.701635 - C1 34.622690 13.843977 13.747948 - C2 35.890745 14.065466 13.379301 - H11 33.813571 14.188507 13.222943 - H12 34.362217 13.312624 14.583903 - H21 36.151219 14.596819 12.543345 - H22 36.699864 13.720936 13.904305 - C1 69.076369 40.201630 76.189915 - C2 67.892029 40.501473 75.641868 - H11 69.190573 39.532142 76.956561 - H12 69.961144 40.618203 75.885540 - H21 67.007254 40.084900 75.946243 - H22 67.777825 41.170961 74.875222 - C1 36.258341 70.196333 36.134440 - C2 35.978604 71.486769 35.912077 - H11 37.211782 69.825326 36.182479 - H12 35.540856 69.478871 36.273962 - H21 36.696089 72.204231 35.772556 - H22 35.025163 71.857776 35.864038 - C1 11.062778 50.015159 35.792859 - C2 12.123653 50.923975 35.884781 - C3 13.025248 50.841619 36.952599 - C4 12.865969 49.850447 37.928494 - C5 11.804694 48.942452 37.836980 - C6 10.903099 49.024808 36.769162 - H11 10.367225 50.078977 34.969483 - H21 12.247025 51.688343 35.131612 - H31 13.844173 51.542169 37.022805 - H41 13.561122 49.787450 38.752277 - H51 11.681322 48.178085 38.590148 - H61 10.084574 48.323438 36.698548 - C1 53.294808 46.122258 50.226779 - C2 54.489966 45.399823 50.324426 - C3 54.510911 44.035760 50.010126 - C4 53.336697 43.394132 49.598180 - C5 52.141622 44.116339 49.501504 - C6 52.120677 45.480402 49.815804 - H11 53.278639 47.174210 50.469576 - H21 55.396094 45.894846 50.641639 - H31 55.433207 43.478832 50.084543 - H41 53.352949 42.341952 49.356354 - H51 51.235494 43.621315 49.184291 - H61 51.198298 46.037558 49.740417 - C1 21.146467 40.264329 35.737381 - C2 21.505903 39.185412 36.553834 - C3 20.661975 38.073051 36.655471 - C4 19.458612 38.039607 35.940655 - C5 19.098913 39.118801 35.125125 - C6 19.942840 40.231162 35.023488 - H11 21.797212 41.122382 35.659343 - H21 22.434569 39.210805 37.104901 - H31 20.939897 37.240391 37.284576 - H41 18.807604 37.181831 36.019616 - H51 18.170246 39.093408 34.574058 - H61 19.665182 41.063544 34.393459 - C1 52.300603 9.471745 43.584351 - C2 52.800112 8.164303 43.614980 - C3 53.787942 7.814053 44.543101 - C4 54.276263 8.771245 45.440592 - C5 53.777437 10.078655 45.409232 - C6 52.789607 10.428906 44.481111 - H11 51.539014 9.741912 42.868247 - H21 52.423023 7.425554 42.923030 - H31 54.172443 6.805137 44.567255 - H41 55.038535 8.501046 46.155966 - H51 54.154525 10.817405 46.101182 - H61 52.404423 11.437853 44.457688 - C1 29.444335 31.550344 51.630983 - C2 29.975894 32.816585 51.359082 - C3 31.331156 33.072904 51.598784 - C4 32.154858 32.062983 52.110388 - C5 31.623058 30.797298 52.383085 - C6 30.267796 30.540978 52.143383 - H11 28.398985 31.352839 51.446457 - H21 29.340661 33.595666 50.963794 - H31 31.741272 34.049491 51.388023 - H41 33.199967 32.261044 52.295710 - H51 32.258291 30.018217 52.778373 - H61 29.857920 29.563836 52.353348 - C1 67.928825 26.154463 69.078419 - C2 68.201830 27.024965 70.140278 - C3 68.971030 28.174318 69.922998 - C4 69.467225 28.453169 68.643859 - C5 69.194989 27.582249 67.582482 - C6 68.425789 26.432896 67.799762 - H11 67.335897 25.267831 69.246149 - H21 67.818563 26.810283 71.127070 - H31 69.180691 28.846268 70.742060 - H41 70.060923 29.339383 68.476612 - H51 69.578256 27.796932 66.595690 - H61 68.215358 25.761364 66.980217 - C1 50.530996 32.623247 10.031290 - C2 51.707498 32.022408 9.567946 - C3 51.650791 30.787857 8.910254 - C4 50.417582 30.154146 8.715905 - C5 49.241472 30.754534 9.180051 - C6 49.298179 31.989085 9.837744 - H11 50.574844 33.575217 10.538878 - H21 52.658937 32.511495 9.717270 - H31 52.558383 30.324975 8.551989 - H41 50.374125 29.201725 8.209119 - H51 48.290032 30.265447 9.030728 - H61 48.390196 32.452419 10.195206 - C1 38.086556 34.617106 72.582305 - C2 37.908094 35.019336 71.253315 - C3 37.066322 36.097567 70.955443 - C4 36.403012 36.773569 71.986561 - C5 36.580789 36.370711 73.315182 - C6 37.422562 35.292479 73.613054 - H11 38.735486 33.785258 72.811937 - H21 38.420259 34.498281 70.457745 - H31 36.929556 36.408362 69.930241 - H41 35.753397 37.604789 71.756560 - H51 36.068625 36.891765 74.110752 - H61 37.560012 34.982314 74.638624 - C1 60.594748 77.093077 34.230396 - C2 59.685276 78.139307 34.035162 - C3 59.525972 79.121154 35.020296 - C4 60.276139 79.056771 36.200664 - C5 61.184720 78.010157 36.396144 - C6 61.344025 77.028310 35.411010 - H11 60.717279 76.335639 33.470734 - H21 59.106894 78.189452 33.124283 - H31 58.825059 79.928738 34.869079 - H41 60.152718 79.813826 36.960573 - H51 61.763102 77.960013 37.307023 - H61 62.045828 76.221111 35.561981 - C1 20.710089 72.503180 73.820492 - C2 20.604713 73.456327 74.840423 - C3 20.968560 73.122681 76.150456 - C4 21.437783 71.835888 76.440558 - C5 21.542196 70.882725 75.420896 - C6 21.178349 71.216371 74.110863 - H11 20.429083 72.760454 72.810215 - H21 20.243303 74.449326 74.616645 - H31 20.888156 73.858406 76.936955 - H41 21.717826 71.578597 77.451104 - H51 21.903606 69.889726 75.644674 - H61 21.259716 70.480663 73.324095 - C1 47.098403 56.812347 64.611333 - C2 46.580886 57.038260 65.892345 - C3 45.196977 57.132734 66.081453 - C4 44.330585 57.001295 64.989550 - C5 44.848183 56.776369 63.708677 - C6 46.232092 56.681895 63.519569 - H11 48.165779 56.739884 64.465490 - H21 47.249162 57.139072 66.734951 - H31 44.797876 57.306009 67.069902 - H41 43.263290 57.074745 65.135531 - H51 44.179907 56.675557 62.866071 - H61 46.631111 56.507633 62.530981 - C1 9.618287 9.578244 61.590349 - C2 10.404986 10.190625 60.607523 - C3 10.299210 11.568666 60.384578 - C4 9.406735 12.334326 61.144457 - C5 8.619553 11.721774 62.126424 - C6 8.725329 10.343733 62.349369 - H11 9.699634 8.515351 61.761978 - H21 11.094030 9.600144 60.021612 - H31 10.906907 12.041077 59.627037 - H41 9.324905 13.397047 60.971969 - H51 7.930509 12.312255 62.712335 - H61 8.118115 9.871492 63.107769 - C1 44.870027 13.139396 45.190919 - C2 43.538555 12.834193 44.884515 - C3 43.124251 11.498621 44.817496 - C4 44.041419 10.468252 45.056882 - C5 45.372837 10.773516 45.362290 - C6 45.787141 12.109088 45.429309 - H11 45.189586 14.169476 45.242207 - H21 42.830695 13.629038 44.700408 - H31 42.096832 11.263386 44.582101 - H41 43.721806 9.438233 45.004597 - H51 46.080698 9.978671 45.546397 - H61 46.814615 12.344261 45.665700 - C1 52.497406 20.925612 16.415631 - C2 51.669241 21.397905 15.390482 - C3 50.427042 20.794694 15.160334 - C4 50.013008 19.719188 15.955335 - C5 50.841528 19.246469 16.979652 - C6 52.083727 19.849681 17.209800 - H11 53.455617 21.390635 16.592828 - H21 51.988269 22.228056 14.777447 - H31 49.787859 21.159821 14.370102 - H41 49.055152 19.253739 15.777306 - H51 50.522499 18.416319 17.592687 - H61 52.722554 19.484979 18.000865 - C1 24.785781 27.107394 53.102127 - C2 25.193046 28.343989 52.587520 - C3 26.543148 28.569422 52.293760 - C4 27.485986 27.558260 52.514607 - C5 27.078801 26.322262 53.030013 - C6 25.728698 26.096829 53.323773 - H11 23.744549 26.933728 53.329037 - H21 24.465663 29.123994 52.416503 - H31 26.856998 29.523094 51.895833 - H41 28.527298 27.732524 52.288496 - H51 27.806184 25.542257 53.201030 - H61 25.414770 25.142561 53.720901 - C1 50.525277 72.783647 25.289144 - C2 49.153820 72.880613 25.025416 - C3 48.333909 71.753851 25.159742 - C4 48.885455 70.530122 25.557796 - C5 50.256838 70.433085 25.820529 - C6 51.076749 71.559848 25.686203 - H11 51.157648 73.652615 25.185146 - H21 48.728049 73.824811 24.718901 - H31 47.275767 71.829081 24.957225 - H41 48.253009 69.661084 25.660800 - H51 50.682609 69.488888 26.127044 - H61 52.134966 71.484688 25.889715 - C1 32.082127 27.566998 31.080895 - C2 31.894371 27.230390 29.735052 - C3 31.381799 25.973361 29.392944 - C4 31.056981 25.052940 30.396679 - C5 31.245640 25.389262 31.742201 - C6 31.758212 26.646291 32.084309 - H11 32.477823 28.536361 31.344665 - H21 32.144347 27.940628 28.960575 - H31 31.236078 25.714236 28.354697 - H41 30.662188 24.083291 30.132588 - H51 30.995664 24.679024 32.516678 - H61 31.903030 26.905703 33.122877 - C1 62.052587 4.640388 57.155783 - C2 61.439156 5.796857 56.659666 - C3 62.222068 6.873972 56.227507 - C4 63.618412 6.794619 56.291465 - C5 64.231584 5.638671 56.788395 - C6 63.448671 4.561555 57.220554 - H11 61.448694 3.809844 57.489437 - H21 60.361888 5.857985 56.609687 - H31 61.748693 7.765644 55.843874 - H41 64.222045 7.625683 55.958624 - H51 65.308852 5.577542 56.838374 - H61 63.922306 3.669362 57.603374 - C1 65.864915 7.295032 75.721770 - C2 66.736608 8.375512 75.902227 - C3 66.642760 9.497085 75.069667 - C4 65.677218 9.538178 74.056648 - C5 64.806368 8.457428 73.875725 - C6 64.900216 7.335855 74.708285 - H11 65.937607 6.429877 76.363671 - H21 67.481178 8.344213 76.684133 - H31 67.314638 10.330940 75.209671 - H41 65.605369 10.403063 73.414281 - H51 64.061798 8.488727 73.093819 - H61 64.227495 6.502269 74.568748 - C1 38.643009 5.896930 15.815791 - C2 38.954877 6.171989 14.479029 - C3 38.013740 6.802096 13.656158 - C4 36.760734 7.157142 14.170048 - C5 36.448705 6.881222 15.506326 - C6 37.389842 6.251116 16.329198 - H11 39.368769 5.410601 16.450275 - H21 39.921767 5.898683 14.082584 - H31 38.254869 7.015117 12.625228 - H41 36.034812 7.642610 13.535080 - H51 35.481815 7.154528 15.902771 - H61 37.148874 6.038955 17.360610 - C1 18.835907 34.085291 29.214624 - C2 17.504889 33.881634 28.831522 - C3 16.922678 32.615991 28.969611 - C4 17.671484 31.554005 29.490802 - C5 19.002537 31.757532 29.872913 - C6 19.584748 33.023175 29.734824 - H11 19.284999 35.061357 29.107731 - H21 16.926865 34.701018 28.429977 - H31 15.895561 32.459310 28.674959 - H41 17.222427 30.577809 29.596704 - H51 19.580561 30.938148 30.274458 - H61 20.611829 33.179986 30.030467 - C1 34.653660 34.544209 14.922092 - C2 34.301495 35.002237 13.646929 - C3 34.710638 34.293568 12.511024 - C4 35.471946 33.126871 12.650281 - C5 35.824779 32.669556 13.925234 - C6 35.415636 33.378225 15.061140 - H11 34.338405 35.091036 15.798111 - H21 33.713621 35.902000 13.539356 - H31 34.438019 34.646504 11.527432 - H41 35.787870 32.580757 11.774053 - H51 36.412653 31.769793 14.032808 - H61 35.687587 33.024577 16.044942 - C1 17.079075 43.199560 36.261501 - C2 16.269758 42.715912 37.296365 - C3 15.305947 41.735755 37.031315 - C4 15.151454 41.239245 35.731402 - C5 15.960045 41.723573 34.696636 - C6 16.923855 42.703731 34.961686 - H11 17.822134 43.955795 36.465915 - H21 16.389254 43.098434 38.299429 - H31 14.682384 41.362041 37.829966 - H41 14.407668 40.483691 35.527085 - H51 15.840549 41.341052 33.693571 - H61 17.548145 43.076764 34.162937 - C1 47.083885 22.890077 24.898457 - C2 48.199967 22.138147 25.284218 - C3 48.112060 20.742945 25.358892 - C4 46.908071 20.099674 25.047804 - C5 45.791997 20.851653 24.663042 - C6 45.879904 22.246854 24.588369 - H11 47.151640 23.966159 24.841263 - H21 49.129100 22.634253 25.523660 - H31 48.973438 20.162969 25.655527 - H41 46.840325 19.023640 25.105997 - H51 44.862864 20.355547 24.423601 - H61 45.018517 22.826782 24.290734 - C1 58.590666 76.397686 39.935030 - C2 59.226989 77.629216 40.130676 - C3 60.624528 77.694798 40.180444 - C4 61.385742 76.528850 40.034567 - C5 60.749382 75.297474 39.839909 - C6 59.351844 75.231892 39.790140 - H11 57.512791 76.347120 39.897046 - H21 58.639856 78.528929 40.242621 - H31 61.115269 78.645077 40.330374 - H41 62.463580 76.579570 40.073538 - H51 61.336515 74.397760 39.727963 - H61 58.861139 74.281459 39.639223 - C1 67.744664 44.639056 53.432475 - C2 68.929248 43.986433 53.070957 - C3 70.140940 44.687619 53.065292 - C4 70.168047 46.041428 53.421144 - C5 68.983462 46.694054 53.781662 - C6 67.771771 45.992867 53.787327 - H11 66.810113 44.098303 53.436445 - H21 68.908585 42.941802 52.796984 - H31 71.054828 44.183741 52.787348 - H41 71.102597 46.582184 53.416173 - H51 69.004125 47.738684 54.055634 - H61 66.857883 46.496742 54.066270 - C1 47.586472 6.087430 14.154551 - C2 46.566858 6.861905 14.720614 - C3 46.887936 7.959108 15.528665 - C4 48.228627 8.281836 15.770652 - C5 49.247953 7.506853 15.205401 - C6 48.926876 6.409650 14.397350 - H11 47.338768 5.240985 13.531664 - H21 45.532459 6.613409 14.533507 - H31 46.101240 8.557057 15.964444 - H41 48.476043 9.127773 16.394351 - H51 50.282353 7.755349 15.392508 - H61 49.713859 5.812209 13.960759 - C1 72.022819 75.805123 77.846738 - C2 71.596452 76.528398 76.726499 - C3 70.229921 76.741585 76.509623 - C4 69.289757 76.231497 77.412987 - C5 69.716135 75.507562 78.532475 - C6 71.082666 75.294375 78.749350 - H11 73.076761 75.640402 78.013736 - H21 72.321710 76.922524 76.029787 - H31 69.901237 77.300432 75.645914 - H41 68.235826 76.395558 77.245238 - H51 68.990877 75.113436 79.229187 - H61 71.411339 74.736188 79.613811 - C1 13.876209 53.715461 32.559930 - C2 13.052420 54.610791 31.867393 - C3 11.861896 54.159468 31.285284 - C4 11.495160 52.812815 31.395713 - C5 12.319359 51.917560 32.087341 - C6 13.509884 52.368883 32.669449 - H11 14.794589 54.063533 33.008526 - H21 13.334922 55.649902 31.782640 - H31 11.226018 54.850507 30.751935 - H41 10.577190 52.464818 30.946208 - H51 12.036857 50.878449 32.172093 - H61 14.145352 51.677769 33.203707 - C1 70.294633 56.335829 69.329187 - C2 71.343502 57.180307 69.712045 - C3 72.643955 56.674301 69.824609 - C4 72.895539 55.323816 69.554313 - C5 71.846609 54.479387 69.172451 - C6 70.546156 54.985394 69.059888 - H11 69.291607 56.726066 69.242770 - H21 71.149663 58.222380 69.920016 - H31 73.453142 57.326137 70.118996 - H41 73.898504 54.933629 69.641726 - H51 72.040448 53.437314 68.964481 - H61 69.737030 54.333508 68.764504 - C1 19.661506 53.536523 45.714543 - C2 19.224267 52.232735 45.452227 - C3 19.400660 51.678272 44.178906 - C4 20.014292 52.427596 43.167900 - C5 20.450552 53.731474 43.430036 - C6 20.274159 54.285937 44.703357 - H11 19.525079 53.964237 46.696511 - H21 18.751383 51.654282 46.232300 - H31 19.064204 50.672105 43.977010 - H41 20.149740 51.999972 42.185751 - H51 20.923436 54.309927 42.649963 - H61 20.611595 55.292015 44.905433 - C1 55.775018 43.260034 14.043063 - C2 55.584250 41.873199 14.055212 - C3 54.885524 41.272051 15.108917 - C4 54.377566 42.057738 16.150473 - C5 54.569190 43.444200 16.138684 - C6 55.267916 44.045347 15.084979 - H11 56.314263 43.723564 13.230555 - H21 55.975553 41.266975 13.251399 - H31 54.737582 40.202297 15.117612 - H41 53.839177 41.593835 16.963341 - H51 54.177887 44.050424 16.942497 - H61 55.415003 45.115475 15.075924 - C1 43.657517 35.874873 50.046350 - C2 43.967765 34.556168 49.693343 - C3 45.170679 34.272175 49.035896 - C4 46.063345 35.306886 48.731456 - C5 45.752599 36.625430 49.083612 - C6 44.549685 36.909424 49.741059 - H11 42.729566 36.093887 50.553060 - H21 43.279445 33.757693 49.928704 - H31 45.410310 33.254686 48.764547 - H41 46.990798 35.087711 48.223895 - H51 46.440919 37.423905 48.848251 - H61 44.310552 37.927074 50.013260 - C1 51.147529 71.310032 58.197977 - C2 49.801479 71.376701 57.819090 - C3 49.213126 70.306312 57.134985 - C4 49.970823 69.169254 56.829767 - C5 51.316871 69.103120 57.207809 - C6 51.905224 70.173509 57.891914 - H11 51.601344 72.135774 58.725251 - H21 49.216617 72.253630 58.055042 - H31 48.174450 70.357499 56.843664 - H41 49.517006 68.344047 56.301649 - H51 51.901733 68.226191 56.971857 - H61 52.943903 70.121787 58.184081 - C1 52.109535 3.051588 40.874965 - C2 53.412015 2.545858 40.787595 - C3 54.408616 3.027051 41.644992 - C4 54.102737 4.013973 42.589761 - C5 52.800676 4.520202 42.676373 - C6 51.804074 4.039010 41.818975 - H11 51.341038 2.680703 40.213398 - H21 53.648010 1.783996 40.059162 - H31 55.413108 2.636074 41.578127 - H41 54.871653 4.385358 43.250569 - H51 52.564681 5.282064 43.404805 - H61 50.799164 4.429487 41.886599 - C1 60.459130 57.842217 10.115312 - C2 61.557925 58.637976 10.460666 - C3 62.847597 58.093453 10.449120 - C4 63.038473 56.753172 10.092221 - C5 61.939691 55.957412 9.747868 - C6 60.650020 56.501935 9.759413 - H11 59.464448 58.262140 10.124616 - H21 61.410884 59.672199 10.735443 - H31 63.695238 58.707753 10.714594 - H41 64.033169 56.333247 10.083918 - H51 62.086732 54.923189 9.473091 - H61 59.802365 55.887636 9.492940 - C1 49.812882 47.692124 8.944751 - C2 50.399310 46.456854 8.644649 - C3 49.610496 45.407181 8.159005 - C4 48.235254 45.592778 7.973463 - C5 47.648899 46.827578 8.274445 - C6 48.437713 47.877251 8.760089 - H11 50.421251 48.501527 9.319674 - H21 51.460413 46.313706 8.787162 - H31 50.063230 44.454629 7.926595 - H41 47.626959 44.782905 7.599420 - H51 46.587796 46.970726 8.131932 - H61 47.984905 48.830272 8.991619 - C1 4.041680 59.762891 57.680625 - C2 4.456645 59.474929 58.986279 - C3 4.729841 60.517460 59.879802 - C4 4.588072 61.847954 59.467671 - C5 4.174086 62.135732 58.161940 - C6 3.900890 61.093201 57.268417 - H11 3.831369 58.958788 56.991422 - H21 4.565473 58.448486 59.304574 - H31 5.048980 60.295120 60.887300 - H41 4.799363 62.651873 60.156798 - H51 4.065258 63.162176 57.843646 - H61 3.580772 61.315725 56.260996 - C1 4.606380 19.249529 15.704471 - C2 5.814003 18.776144 15.177779 - C3 5.919253 17.445873 14.754467 - C4 4.816881 16.588988 14.857847 - C5 3.609820 17.062158 15.385338 - C6 3.504569 18.392429 15.808650 - H11 4.525389 20.275414 16.031297 - H21 6.664395 19.437287 15.097387 - H31 6.850637 17.081132 14.347250 - H41 4.898434 15.562888 14.531821 - H51 2.759428 16.401014 15.465730 - H61 2.572625 18.757385 16.215069 - C1 36.841244 69.917383 18.694259 - C2 36.648419 71.279528 18.434969 - C3 35.432802 71.889801 18.766228 - C4 34.410009 71.137929 19.356777 - C5 34.602587 69.775829 19.615099 - C6 35.818204 69.165555 19.283840 - H11 37.778678 69.446680 18.438390 - H21 37.437644 71.859871 17.979924 - H31 35.284592 72.940848 18.567051 - H41 33.472327 71.608676 19.611678 - H51 33.813362 69.195485 20.070144 - H61 35.966661 68.114464 19.483984 - C1 27.742848 45.192928 76.312891 - C2 29.056680 45.420393 76.739456 - C3 29.856480 46.356817 76.073632 - C4 29.342448 47.065775 74.981243 - C5 28.029151 46.837571 74.554269 - C6 27.229351 45.901147 75.220093 - H11 27.126180 44.470408 76.826212 - H21 29.453196 44.873947 77.582612 - H31 30.869665 46.532891 76.403468 - H41 29.959651 47.787556 74.467513 - H51 27.632635 47.384017 73.711113 - H61 26.215632 45.725812 74.890667 - C1 39.562064 22.534954 53.849846 - C2 38.496173 22.997698 53.069082 - C3 37.584872 22.088242 52.519253 - C4 37.739463 20.716042 52.750189 - C5 38.805747 20.253445 53.530046 - C6 39.717048 21.162902 54.079875 - H11 40.265100 23.236402 54.273551 - H21 38.376421 24.056380 52.891335 - H31 36.762085 22.445476 51.917802 - H41 37.036820 20.014742 52.325576 - H51 38.925498 19.194764 53.707792 - H61 40.539442 20.805520 54.682234 - C1 51.371117 6.534399 68.863503 - C2 50.225289 7.102707 68.294332 - C3 48.971145 6.879827 68.875141 - C4 48.862830 6.088639 70.025121 - C5 50.008413 5.519718 70.593541 - C6 51.262557 5.742598 70.012732 - H11 52.338306 6.706016 68.415275 - H21 50.308773 7.713644 67.407468 - H31 48.087441 7.319147 68.436505 - H41 47.895397 5.916409 70.472598 - H51 49.924929 4.908781 71.480404 - H61 52.146506 5.303891 70.452119 - C1 25.234587 20.817880 41.221172 - C2 25.362586 22.151632 40.815496 - C3 24.354211 23.074740 41.117063 - C4 23.217838 22.664097 41.824305 - C5 23.089552 21.330350 42.229024 - C6 24.097926 20.407242 41.927457 - H11 26.012159 20.105892 40.988214 - H21 26.239535 22.468731 40.270382 - H31 24.453589 24.103827 40.804907 - H41 22.439978 23.376090 42.056306 - H51 22.212602 21.013252 42.774138 - H61 23.998837 19.378150 42.240570 - C1 37.740176 27.237069 33.665400 - C2 37.826107 26.059663 34.417849 - C3 36.661644 25.452494 34.902888 - C4 35.411250 26.022732 34.635478 - C5 35.325541 27.200442 33.883955 - C6 36.490004 27.807611 33.398916 - H11 38.638341 27.705514 33.291672 - H21 38.790684 25.619265 34.623718 - H31 36.728056 24.543652 35.482485 - H41 34.513307 25.554590 35.010133 - H51 34.360964 27.640839 33.678086 - H61 36.423370 28.716149 32.818392 - C1 22.948070 56.283354 69.594730 - C2 24.273394 56.154093 69.162687 - C3 25.271079 55.775147 70.068731 - C4 24.943442 55.525462 71.406817 - C5 23.618480 55.655655 71.838859 - C6 22.620795 56.034601 70.932816 - H11 22.178713 56.576002 68.895974 - H21 24.526218 56.346096 68.130236 - H31 26.293261 55.674502 69.735036 - H41 25.713161 55.233747 72.105573 - H51 23.365656 55.463653 72.871311 - H61 21.598251 56.134314 71.266512 - C1 11.284130 58.033471 60.036500 - C2 11.392749 56.890002 59.236167 - C3 10.404349 56.603598 58.286995 - C4 9.307329 57.460662 58.138155 - C5 9.198370 58.603384 58.939060 - C6 10.186771 58.889788 59.888233 - H11 12.046276 58.254095 60.768806 - H21 12.239366 56.229004 59.350458 - H31 10.488820 55.721975 57.668979 - H41 8.544843 57.239291 57.406421 - H51 8.351753 59.264382 58.824770 - H61 10.102640 59.772157 60.505676 - C1 21.247034 65.318310 38.392307 - C2 21.687357 64.155183 37.749576 - C3 20.943793 63.614821 36.693634 - C4 19.759907 64.237584 36.280423 - C5 19.319282 65.399962 36.923744 - C6 20.062845 65.940325 37.979686 - H11 21.820354 65.734796 39.206958 - H21 22.601039 63.674949 38.067855 - H31 21.284155 62.718101 36.197262 - H41 19.186284 63.820350 35.466362 - H51 18.405600 65.880196 36.605464 - H61 19.722786 66.837793 38.475468 - C1 14.284063 44.623741 32.727134 - C2 13.838584 45.891044 32.332998 - C3 12.476926 46.208087 32.405535 - C4 11.560746 45.257826 32.872208 - C5 12.006155 43.990472 33.265348 - C6 13.367813 43.673429 33.192810 - H11 15.334213 44.379153 32.670794 - H21 14.545386 46.624491 31.973515 - H31 12.133577 47.186122 32.102392 - H41 10.510525 45.502364 32.927551 - H51 11.299353 43.257025 33.624830 - H61 13.711232 42.695445 33.496950 - C1 75.918341 39.567726 53.281989 - C2 76.064161 40.549653 52.294869 - C3 75.009511 41.428564 52.020786 - C4 73.809041 41.325547 52.733824 - C5 73.663042 40.343145 53.720082 - C6 74.717692 39.464235 53.994165 - H11 76.731646 38.889641 53.493056 - H21 76.990495 40.629650 51.745098 - H31 75.122539 42.186645 51.259948 - H41 72.995558 42.003157 52.521895 - H51 72.736709 40.263149 54.269853 - H61 74.604842 38.706628 54.755864 - C1 60.210747 22.643934 56.578270 - C2 59.248425 22.369468 57.557277 - C3 57.896549 22.280997 57.204437 - C4 57.506996 22.466991 55.872589 - C5 58.469141 22.742337 54.894021 - C6 59.821017 22.830809 55.246862 - H11 61.253330 22.712541 56.850535 - H21 59.548884 22.225338 58.584746 - H31 57.154426 22.068259 57.959640 - H41 56.464236 22.399264 55.600763 - H51 58.168682 22.886467 53.866552 - H61 60.563318 23.042666 54.491219 - C1 22.552182 6.842566 8.947793 - C2 23.080084 6.017410 9.947937 - C3 23.491959 4.716137 9.636588 - C4 23.375932 4.240020 8.325094 - C5 22.847232 5.064805 7.325424 - C6 22.435357 6.366078 7.636774 - H11 22.234177 7.846036 9.188072 - H21 23.170233 6.384810 10.959684 - H31 23.900113 4.080067 10.408055 - H41 23.693139 3.236178 8.085289 - H51 22.757084 4.697405 6.313678 - H61 22.028002 7.002520 6.864832 - C1 76.442127 45.904500 75.658379 - C2 75.686749 46.873511 76.329401 - C3 74.341964 46.627513 76.630945 - C4 73.752557 45.412502 76.261468 - C5 74.507654 44.444133 75.589734 - C6 75.852439 44.690132 75.288190 - H11 77.479190 46.094449 75.425495 - H21 76.141511 47.810703 76.615066 - H31 73.759664 47.374755 77.149494 - H41 72.715213 45.223196 76.493640 - H51 74.052891 43.506942 75.304069 - H61 76.435021 43.942247 74.770353 - C1 29.430326 43.912510 31.535105 - C2 29.289848 43.148188 32.699549 - C3 30.077445 43.431272 33.821799 - C4 31.005521 44.478677 33.779605 - C5 31.146542 45.242176 32.614995 - C6 30.358945 44.959092 31.492745 - H11 28.823132 43.693876 30.669468 - H21 28.573436 42.340468 32.732458 - H31 29.968227 42.842185 34.720345 - H41 31.613258 44.696488 34.645076 - H51 31.862954 46.049896 32.582086 - H61 30.467620 45.549002 30.594365 - C1 76.767680 35.681643 14.946516 - C2 76.934112 34.360451 14.514539 - C3 77.797978 33.501955 15.204910 - C4 78.495412 33.964650 16.327257 - C5 78.329642 35.285898 16.758485 - C6 77.465776 36.144394 16.068115 - H11 76.101702 36.343824 14.413785 - H21 76.395633 34.003155 13.649022 - H31 77.925477 32.482477 14.872123 - H41 79.162052 33.302525 16.859239 - H51 78.868121 35.643194 17.624003 - H61 77.337615 37.163815 16.401650 - C1 63.371417 49.145041 19.395250 - C2 64.103155 48.703274 20.503966 - C3 64.771553 49.628095 21.315041 - C4 64.708213 50.994682 21.017399 - C5 63.977353 51.436151 19.908307 - C6 63.308955 50.511330 19.097233 - H11 62.856257 48.431680 18.769518 - H21 64.151607 47.649026 20.734082 - H31 65.335165 49.287208 22.170888 - H41 65.224251 51.707745 21.642755 - H51 63.928901 52.490399 19.678192 - H61 62.744465 50.852516 18.241760 - C1 58.378701 28.043993 49.811918 - C2 57.028672 27.854779 50.130464 - C3 56.106338 28.884396 49.908926 - C4 56.534033 30.103228 49.368842 - C5 57.884004 30.292609 49.051280 - C6 58.806338 29.262992 49.272818 - H11 59.090071 27.249991 49.983170 - H21 56.698448 26.914277 50.546577 - H31 55.064744 28.737896 50.153787 - H41 55.822605 30.897397 49.198574 - H51 58.214228 31.233111 48.635168 - H61 59.847989 29.409324 49.026973 - C1 46.598888 56.266862 53.150270 - C2 46.660784 57.664344 53.205617 - C3 45.819104 58.368300 54.075049 - C4 44.915527 57.674773 54.889133 - C5 44.853081 56.277603 54.833010 - C6 45.694762 55.573647 53.963579 - H11 47.247793 55.724016 52.479409 - H21 47.358282 58.199506 52.578052 - H31 45.867696 59.446308 54.118344 - H41 44.266072 58.217931 55.559218 - H51 44.155583 55.742440 55.460576 - H61 45.646718 54.495327 53.921059 - C1 47.299262 52.822013 5.193982 - C2 46.125231 53.435533 4.741108 - C3 44.886414 52.819257 4.954243 - C4 44.821627 51.589461 5.620253 - C5 45.995604 50.975705 6.072157 - C6 47.234421 51.591980 5.859021 - H11 48.254709 53.297184 5.029221 - H21 46.175002 54.384629 4.227804 - H31 43.980737 53.293181 4.605700 - H41 43.866125 51.114053 5.784043 - H51 45.945833 50.026609 6.585461 - H61 48.140153 51.118293 6.208535 - C1 53.864426 15.037754 35.287495 - C2 53.501651 16.166724 34.543403 - C3 52.161088 16.376785 34.198939 - C4 51.183300 15.457878 34.598568 - C5 51.546276 14.328665 35.341712 - C6 52.886839 14.118604 35.686175 - H11 54.898416 14.875600 35.552796 - H21 54.255826 16.876077 34.235541 - H31 51.881273 17.248293 33.625777 - H41 50.149510 15.619789 34.332318 - H51 50.792100 13.619312 35.649573 - H61 53.166453 13.247339 36.260287 - C1 46.043533 79.854902 18.061900 - C2 46.693186 79.740874 19.296727 - C3 45.945910 79.559526 20.466591 - C4 44.548980 79.492206 20.401628 - C5 43.899521 79.607176 19.167076 - C6 44.646797 79.788524 17.997212 - H11 46.619913 79.995159 17.159720 - H21 47.770956 79.792175 19.346930 - H31 46.447300 79.470571 21.418974 - H41 43.972794 79.352891 21.304083 - H51 42.821751 79.555874 19.116874 - H61 44.145213 79.876537 17.044554 - C1 3.579031 44.090882 75.641518 - C2 2.567836 44.925454 75.150778 - C3 2.749648 45.609511 73.942928 - C4 3.942654 45.458996 73.225818 - C5 4.953961 44.625283 73.717057 - C6 4.772149 43.941226 74.924907 - H11 3.438899 43.563633 76.573283 - H21 1.647121 45.041197 75.703613 - H31 1.969064 46.252503 73.563999 - H41 4.082899 45.987105 72.294552 - H51 5.874677 44.509540 73.164221 - H61 5.552621 43.297375 75.303338 - C1 37.273336 19.082814 70.480023 - C2 38.526632 18.899173 71.076158 - C3 39.297499 20.009350 71.441073 - C4 38.815071 21.303167 71.209851 - C5 37.562399 21.486632 70.612953 - C6 36.791531 20.376455 70.248039 - H11 36.679021 18.226539 70.198248 - H21 38.898694 17.901043 71.255173 - H31 40.263877 19.867494 71.901862 - H41 39.410009 22.159266 71.490864 - H51 37.190336 22.484762 70.433938 - H61 35.824530 20.518487 69.788011 - C1 4.095503 29.709670 29.957575 - C2 4.879459 28.920381 29.107700 - C3 5.863845 29.515749 28.309946 - C4 6.064275 30.900406 28.362067 - C5 5.279753 31.689553 29.211129 - C6 4.295367 31.094185 30.008884 - H11 3.336042 29.250473 30.572532 - H21 4.725357 27.852015 29.067837 - H31 6.469204 28.906580 27.655126 - H41 6.823170 31.359461 27.746298 - H51 5.433854 32.757919 29.250993 - H61 3.690573 31.703496 30.664516 - C1 71.138438 47.730880 59.877076 - C2 72.096428 48.426553 59.129985 - C3 71.805765 49.703294 58.634668 - C4 70.557112 50.284361 58.886441 - C5 69.599044 49.588317 59.632607 - C6 69.889707 48.311576 60.127924 - H11 71.362537 46.746028 60.258731 - H21 73.060042 47.978637 58.936181 - H31 72.545280 50.240230 58.059208 - H41 70.332936 51.268842 58.503860 - H51 68.635430 50.036232 59.826411 - H61 69.150269 47.775011 60.704309 - C1 55.605901 57.740572 33.982884 - C2 54.237354 57.909180 34.224754 - C3 53.394058 56.793179 34.282076 - C4 53.919309 55.508571 34.097529 - C5 55.287467 55.340206 33.854771 - C6 56.130763 56.456207 33.797449 - H11 56.256178 58.601366 33.938298 - H21 53.832076 58.900158 34.367765 - H31 52.338503 56.923364 34.469674 - H41 53.268643 54.648020 34.141227 - H51 55.692745 54.349228 33.711759 - H61 57.186707 56.325780 33.610739 - C1 3.633134 73.519045 15.008571 - C2 2.453559 72.836793 14.687656 - C3 1.968083 72.857613 13.374732 - C4 2.662182 73.560684 12.382723 - C5 3.841020 74.243553 12.703915 - C6 4.326496 74.222733 14.016839 - H11 4.007296 73.503271 16.021275 - H21 1.918278 72.293813 15.452762 - H31 1.058640 72.330406 13.127135 - H41 2.287284 73.577075 11.370296 - H51 4.376301 74.786533 11.938809 - H61 5.236676 74.749322 14.264160 - C1 18.992609 2.051244 20.407249 - C2 19.321729 3.409158 20.320063 - C3 20.449893 3.810701 19.594875 - C4 21.248938 2.854331 18.956872 - C5 20.920301 1.496620 19.044910 - C6 19.792136 1.095076 19.770099 - H11 18.122713 1.741586 20.966897 - H21 18.705005 4.147172 20.811721 - H31 20.703066 4.858374 19.526885 - H41 22.119317 3.164191 18.398076 - H51 21.537024 0.758605 18.553252 - H61 19.538481 0.047201 19.837237 - C1 67.590062 32.240509 55.030226 - C2 68.223285 33.354376 55.594300 - C3 67.469323 34.318334 56.274165 - C4 66.082138 34.168425 56.389957 - C5 65.449036 33.055196 55.825123 - C6 66.202998 32.091238 55.145258 - H11 68.171570 31.497287 54.505551 - H21 69.293582 33.469855 55.505579 - H31 67.958112 35.177035 56.710119 - H41 65.500751 34.912285 56.913871 - H51 64.378740 32.939717 55.913844 - H61 65.714088 31.231899 54.710064 - C1 31.771696 15.978520 24.590832 - C2 32.279130 14.684032 24.754117 - C3 33.106985 14.127737 23.771731 - C4 33.427407 14.865931 22.626059 - C5 32.919232 16.159815 22.462484 - C6 32.091376 16.716110 23.444870 - H11 31.132896 16.407358 25.348358 - H21 32.032508 14.114620 25.638249 - H31 33.499164 13.129487 23.898336 - H41 34.065465 14.436489 21.868243 - H51 33.165853 16.729227 21.578352 - H61 31.699939 17.714964 23.318555 - C1 53.376436 17.310462 72.585788 - C2 53.103761 18.660863 72.336957 - C3 52.618232 19.477801 73.364948 - C4 52.405378 18.944338 74.641770 - C5 52.677148 17.593942 74.890176 - C6 53.162676 16.777004 73.862186 - H11 53.750531 16.680356 71.792798 - H21 53.268514 19.072724 71.352087 - H31 52.408890 20.519768 73.173068 - H41 52.030378 19.574450 75.434335 - H51 52.512395 17.182082 75.875046 - H61 53.372924 15.735033 74.054490 - C1 52.368204 56.684855 6.715664 - C2 51.805454 55.798829 7.642012 - C3 52.633241 55.057725 8.493732 - C4 54.023777 55.202647 8.419102 - C5 54.586333 56.087844 7.492230 - C6 53.758546 56.828948 6.640511 - H11 51.729727 57.256115 6.058532 - H21 50.732635 55.687371 7.700128 - H31 52.198898 54.375007 9.208979 - H41 54.662059 54.630557 9.075710 - H51 55.659152 56.199302 7.434114 - H61 54.193083 57.512495 5.925787 - C1 5.621355 74.786851 36.629287 - C2 6.128648 75.810816 37.437991 - C3 5.431992 76.205973 38.586212 - C4 4.228043 75.577165 38.925730 - C5 3.720473 74.554048 38.116573 - C6 4.417128 74.158891 36.968351 - H11 6.158506 74.482399 35.743515 - H21 7.057807 76.295619 37.176513 - H31 5.824000 76.995228 39.210506 - H41 3.690615 75.882464 39.811048 - H51 2.791314 74.069244 38.378051 - H61 4.025398 73.368789 36.344511 - C1 30.663575 64.063202 25.215756 - C2 29.582132 63.670962 26.013553 - C3 28.437124 64.473379 26.084082 - C4 28.373559 65.668036 25.356814 - C5 29.455251 66.060559 24.559944 - C6 30.600259 65.258142 24.489415 - H11 31.546796 63.444482 25.161712 - H21 29.630783 62.748993 26.574220 - H31 27.602554 64.170130 26.698794 - H41 27.490587 66.287039 25.411785 - H51 29.406601 66.982527 23.999277 - H61 31.434580 65.561108 23.873777 - C1 65.660002 24.287146 52.450829 - C2 64.425978 24.884199 52.734666 - C3 63.449327 24.171246 53.440174 - C4 63.706701 22.861239 53.861844 - C5 64.940190 22.264080 53.577169 - C6 65.916840 22.977033 52.871661 - H11 66.413061 24.836934 51.906357 - H21 64.227497 25.895091 52.409944 - H31 62.497787 24.632350 53.659924 - H41 62.953106 22.311345 54.405478 - H51 65.138671 21.253188 53.901891 - H61 66.868916 22.516036 52.652749 - C1 78.439171 6.769237 67.969435 - C2 77.548915 7.351295 67.059213 - C3 77.496179 6.889098 65.738803 - C4 78.333699 5.844843 65.328614 - C5 79.224416 5.263614 66.238521 - C6 79.277152 5.725812 67.558931 - H11 78.480071 7.126020 68.987692 - H21 76.902263 8.156542 67.375694 - H31 76.808627 7.337562 65.037026 - H41 78.293260 5.488890 64.310043 - H51 79.871068 4.458368 65.922040 - H61 79.964243 5.276518 68.261022 - C1 61.859427 61.338298 45.152022 - C2 61.519949 62.651773 45.497549 - C3 62.526022 63.601505 45.711365 - C4 63.871573 63.237762 45.579656 - C5 64.210878 61.924256 45.235114 - C6 63.204805 60.974524 45.021297 - H11 61.083449 60.605762 44.987512 - H21 60.481871 62.932706 45.598597 - H31 62.263922 64.614974 45.976924 - H41 64.647378 63.970267 45.745150 - H51 65.248956 61.643323 45.134065 - H61 63.467078 59.961086 44.754754 - C1 27.762700 11.499647 46.279688 - C2 28.342965 10.910748 45.149936 - C3 29.734357 10.914592 44.995321 - C4 30.545483 11.507335 45.970459 - C5 29.965141 12.096926 47.099494 - C6 28.573749 12.093082 47.254108 - H11 26.689551 11.496993 46.398682 - H21 27.717338 10.452860 44.397825 - H31 30.181878 10.459357 44.124216 - H41 31.618554 11.510681 45.850747 - H51 30.590767 12.554814 47.851605 - H61 28.126304 12.547624 48.125931 - C1 77.449576 49.520592 12.824498 - C2 76.620764 49.352539 13.940150 - C3 76.463485 48.083693 14.510400 - C4 77.135020 46.982901 13.964999 - C5 77.962908 47.150896 12.848973 - C6 78.120186 48.419741 12.278722 - H11 77.570527 50.499155 12.384499 - H21 76.103088 50.201824 14.361418 - H31 75.824860 47.954416 15.371667 - H41 77.013144 46.004279 14.404624 - H51 78.480583 46.301610 12.427705 - H61 78.759737 48.549078 11.417830 - C1 76.747845 17.936309 26.153014 - C2 76.752363 19.248495 26.640865 - C3 77.920834 20.016546 26.572574 - C4 79.084788 19.472411 26.016433 - C5 79.080396 18.160131 25.529570 - C6 77.911924 17.392080 25.597861 - H11 75.846729 17.343867 26.206070 - H21 75.854269 19.668646 27.069399 - H31 77.923856 21.029139 26.948052 - H41 79.986030 20.064759 25.964365 - H51 79.978490 17.739980 25.101036 - H61 77.908776 16.379581 25.221395 - C1 3.150594 31.751641 33.227358 - C2 3.784987 32.363845 34.314833 - C3 3.227024 33.508204 34.897077 - C4 2.034666 34.040359 34.391847 - C5 1.400991 33.428719 33.303965 - C6 1.958955 32.284360 32.721721 - H11 3.581187 30.869276 32.778096 - H21 4.704581 31.953039 34.705123 - H31 3.716024 33.979763 35.736629 - H41 1.604791 34.923288 34.840702 - H51 0.481397 33.839525 32.913675 - H61 1.469235 31.812237 31.882575 - C1 3.163665 42.068864 55.755063 - C2 2.207996 41.079443 55.495076 - C3 2.450546 39.754573 55.876890 - C4 3.648765 39.419125 56.518692 - C5 4.604582 40.408292 56.777723 - C6 4.362032 41.733161 56.395908 - H11 2.976702 43.090588 55.460209 - H21 1.283247 41.338203 55.000481 - H31 1.712760 38.991610 55.677149 - H41 3.835875 38.397147 56.812590 - H51 5.529330 40.149532 57.272318 - H61 5.099670 42.496379 56.596606 - C1 34.329528 9.326990 32.971694 - C2 35.484650 8.549003 33.114107 - C3 35.377688 7.185536 33.413118 - C4 34.115605 6.600056 33.569716 - C5 32.960797 7.378218 33.428237 - C6 33.067759 8.741685 33.129225 - H11 34.412103 10.378651 32.741465 - H21 36.458413 9.000434 32.992710 - H31 36.268877 6.585306 33.521950 - H41 34.033344 5.548570 33.800878 - H51 31.987034 6.926787 33.549633 - H61 32.176257 9.341740 33.019460 - C1 16.502739 30.048185 77.314199 - C2 16.994645 28.772120 77.014970 - C3 18.367007 28.511555 77.107816 - C4 19.247462 29.527055 77.499890 - C5 18.755625 30.803099 77.798121 - C6 17.383263 31.063664 77.705275 - H11 15.444331 30.249187 77.242192 - H21 16.315416 27.988385 76.713063 - H31 18.746186 27.526819 76.877915 - H41 20.305939 29.326032 77.570899 - H51 19.434854 31.586834 78.100028 - H61 17.004016 32.048421 77.936174 - C1 58.994659 6.262862 44.948250 - C2 58.523948 6.208138 46.265553 - C3 59.424997 6.282691 47.334405 - C4 60.796756 6.411968 47.085953 - C5 61.267335 6.465718 45.768835 - C6 60.366286 6.391165 44.699983 - H11 58.299702 6.204964 44.123934 - H21 57.465595 6.109021 46.457397 - H31 59.061601 6.241472 48.350565 - H41 61.491582 6.468893 47.910454 - H51 62.325689 6.564836 45.576991 - H61 60.729814 6.433358 43.683638 - C1 53.965977 10.500823 22.115948 - C2 54.930863 11.069348 21.275933 - C3 56.290515 10.938380 21.582666 - C4 56.685281 10.238887 22.729415 - C5 55.720433 9.671325 23.569698 - C6 54.360781 9.802293 23.262965 - H11 52.917339 10.602205 21.879529 - H21 54.626473 11.608514 20.390841 - H31 57.034763 11.376164 20.933993 - H41 57.733956 10.138468 22.966102 - H51 56.024822 9.132159 24.454790 - H61 53.616495 9.363546 23.911370 - C1 76.965818 22.956785 30.477071 - C2 76.317047 22.502515 29.322694 - C3 76.452331 23.207186 28.120601 - C4 77.236386 24.366128 28.072884 - C5 77.884218 24.820732 29.227346 - C6 77.748935 24.116061 30.429439 - H11 76.861121 22.413474 31.404252 - H21 75.712607 21.608055 29.359208 - H31 75.952588 22.856037 27.229934 - H41 77.340145 24.909774 27.145788 - H51 78.488659 25.715193 29.190832 - H61 78.249616 24.466876 31.320022 - C1 9.278192 51.867413 13.829974 - C2 9.408974 52.028500 12.445489 - C3 8.267840 52.082784 11.636319 - C4 6.995924 51.975980 12.211633 - C5 6.865338 51.813975 13.595770 - C6 8.006472 51.759692 14.404941 - H11 10.158353 51.825162 14.453950 - H21 10.390182 52.111533 12.001556 - H31 8.368887 52.208068 10.568409 - H41 6.115959 52.017314 11.587310 - H51 5.884130 51.730943 14.039704 - H61 7.905228 51.635325 15.473198 - C1 17.721618 51.852054 58.540564 - C2 17.895260 52.553587 59.739544 - C3 17.370422 52.041756 60.932215 - C4 16.671941 50.828393 60.925907 - C5 16.497586 50.127562 59.726920 - C6 17.022424 50.639392 58.534249 - H11 18.126091 52.247058 57.620680 - H21 18.434653 53.489412 59.744670 - H31 17.505342 52.582578 61.857226 - H41 16.266755 50.434091 61.845784 - H51 15.958193 49.191736 59.721794 - H61 16.888217 50.097869 57.609245 - C1 0.183548 39.669458 40.235636 - C2 0.217755 38.427025 39.591399 - C3 0.337700 38.364239 38.198000 - C4 0.423438 39.543886 37.448837 - C5 0.388273 40.786043 38.092998 - C6 0.268328 40.848829 39.486398 - H11 0.090644 39.717818 41.310273 - H21 0.152237 37.516820 40.169306 - H31 0.365086 37.405674 37.701270 - H41 0.515384 39.495250 36.374125 - H51 0.453791 41.696247 37.515092 - H61 0.241900 41.807670 39.983203 - C1 36.958022 31.019926 56.022395 - C2 37.644564 30.961177 54.803765 - C3 37.185598 30.121816 53.781653 - C4 36.040090 29.341203 53.978170 - C5 35.354310 29.399325 55.196965 - C6 35.813276 30.238687 56.219078 - H11 37.312280 31.667016 56.810805 - H21 38.527995 31.563830 54.651782 - H31 37.714772 30.077379 52.841260 - H41 35.686595 28.693487 53.189926 - H51 34.470879 28.796672 55.348948 - H61 35.283340 30.283750 57.159305 - C1 42.051959 62.973300 38.414158 - C2 41.693980 62.466482 39.669084 - C3 41.443152 61.098102 39.825649 - C4 41.550304 60.236540 38.727289 - C5 41.907303 60.743542 37.472445 - C6 42.158131 62.111922 37.315879 - H11 42.245016 64.028742 38.293391 - H21 41.611872 63.130967 40.516703 - H31 41.167988 60.707144 40.794036 - H41 41.356267 59.181282 38.848138 - H51 41.989411 60.079057 36.624825 - H61 42.434275 62.502696 36.347411 - C1 78.496527 4.198959 59.708550 - C2 78.263656 4.165467 61.088587 - C3 77.103674 4.744472 61.616873 - C4 76.176564 5.356969 60.765124 - C5 76.409975 5.391218 59.385457 - C6 77.569957 4.812213 58.857170 - H11 79.391381 3.752723 59.301212 - H21 78.978539 3.692413 61.745780 - H31 76.923704 4.717654 62.681405 - H41 75.282250 5.803961 61.172832 - H51 75.695092 5.864271 58.728263 - H61 77.749388 4.838274 57.792269 - C1 73.377614 33.552116 9.816670 - C2 73.892846 34.717795 10.395962 - C3 75.223239 35.086094 10.162936 - C4 76.038400 34.288715 9.350617 - C5 75.523410 33.122773 8.772259 - C6 74.193017 32.754473 9.005285 - H11 72.351645 33.267912 9.996751 - H21 73.263885 35.333407 11.022197 - H31 75.620247 35.985910 10.609089 - H41 77.064611 34.572655 9.171470 - H51 76.152371 32.507160 8.146024 - H61 73.795767 31.854920 8.558197 - C1 3.373699 54.238281 13.902213 - C2 3.404318 54.331873 12.505734 - C3 2.209402 54.449002 11.785771 - C4 0.983867 54.472539 12.462286 - C5 0.953341 54.378003 13.858447 - C6 2.148257 54.260874 14.578411 - H11 4.295299 54.147552 14.457402 - H21 4.349789 54.314348 11.983701 - H31 2.233272 54.522205 10.708548 - H41 0.062360 54.562324 11.906779 - H51 0.007870 54.395528 14.380480 - H61 2.124293 54.188614 15.655951 - C1 29.981592 70.250084 35.299537 - C2 30.991594 69.371013 35.708171 - C3 30.712067 68.008253 35.865153 - C4 29.422539 67.524566 35.613501 - C5 28.412579 68.403739 35.205862 - C6 28.692105 69.766498 35.048880 - H11 30.197149 71.301173 35.178861 - H21 31.986677 69.743935 35.901764 - H31 31.491594 67.330088 36.179422 - H41 29.207024 66.473579 35.735171 - H51 27.417495 68.030816 35.012269 - H61 27.912537 70.444563 34.733617 - C1 50.200637 54.475558 41.235313 - C2 49.896533 55.166083 42.414528 - C3 50.184208 54.589359 43.657317 - C4 50.775988 53.322111 43.720891 - C5 51.079119 52.631417 42.541829 - C6 50.791443 53.208141 41.299040 - H11 49.978381 54.920251 40.276843 - H21 49.440532 56.144047 42.365630 - H31 49.950463 55.122631 44.566889 - H41 50.997270 52.877250 44.679513 - H51 51.535119 51.653453 42.590727 - H61 51.026162 52.675038 40.389315 - C1 56.478571 7.615103 2.222979 - C2 56.099177 8.411601 1.136010 - C3 55.958719 9.795112 1.297435 - C4 56.197655 10.382126 2.545829 - C5 56.576055 9.585538 3.632749 - C6 56.716513 8.202027 3.471324 - H11 56.586502 6.548017 2.098507 - H21 55.915400 7.958935 0.172650 - H31 55.667011 10.409533 0.458548 - H41 56.088730 11.449122 2.670252 - H51 56.759832 10.038204 4.596108 - H61 57.009216 7.587697 4.310260 - C1 56.209725 8.807083 77.212447 - C2 55.098566 9.464995 76.671773 - C3 53.882205 8.785932 76.533091 - C4 53.777004 7.448959 76.935084 - C5 54.888295 6.791003 77.474768 - C6 56.104656 7.470065 77.613450 - H11 57.147928 9.330755 77.319016 - H21 55.179409 10.496665 76.362157 - H31 53.024846 9.293931 76.116906 - H41 52.838933 6.925242 76.827525 - H51 54.807452 5.759332 77.784384 - H61 56.961883 6.962111 78.030625 - C1 67.403457 15.356949 31.710777 - C2 67.672414 14.482328 30.651271 - C3 68.762792 14.720997 29.806284 - C4 69.584214 15.834286 30.020803 - C5 69.314636 16.709189 31.079578 - C6 68.224257 16.470521 31.924565 - H11 66.562249 15.173032 32.362204 - H21 67.039132 13.623034 30.486016 - H31 68.970719 14.045619 28.989602 - H41 70.424801 16.018486 29.368645 - H51 69.947917 17.568483 31.244833 - H61 68.016952 17.145615 32.741977 - C1 13.507865 78.575849 17.709509 - C2 14.261208 78.761746 18.874742 - C3 15.659631 78.771733 18.809898 - C4 16.304711 78.595823 17.579820 - C5 15.551400 78.409025 16.415018 - C6 14.152977 78.399038 16.479863 - H11 12.429332 78.567767 17.759649 - H21 13.763654 78.898090 19.823737 - H31 16.240611 78.916159 19.708753 - H41 17.383276 78.603004 17.530111 - H51 16.048954 78.272681 15.466023 - H61 13.571966 78.255513 15.580576 - C1 42.755665 53.202628 72.377177 - C2 43.668017 54.245910 72.179625 - C3 44.296637 54.400267 70.938294 - C4 44.012905 53.511342 69.894516 - C5 43.101412 52.467726 70.092457 - C6 42.472792 52.313369 71.333787 - H11 42.271167 53.083401 73.334706 - H21 43.886556 54.932172 72.984625 - H31 44.999674 55.205755 70.785766 - H41 44.498262 53.630235 68.937375 - H51 42.882873 51.781464 69.287456 - H61 41.768896 51.508215 71.485927 - C1 2.490606 1.657863 15.811401 - C2 2.055402 2.949156 15.490447 - C3 1.205970 3.638727 16.363858 - C4 0.791741 3.037005 17.558224 - C5 1.226179 1.745576 17.878549 - C6 2.075611 1.056005 17.005138 - H11 3.145421 1.125931 15.137547 - H21 2.375395 3.413759 14.569312 - H31 0.871147 4.635262 16.116577 - H41 0.136160 3.568801 18.231449 - H51 0.906187 1.280973 18.799684 - H61 2.411200 0.059606 17.253048 - C1 55.094197 23.613600 21.969764 - C2 55.898028 24.100361 20.932088 - C3 57.275466 23.850314 20.937606 - C4 57.849075 23.113507 21.980799 - C5 57.045422 22.627700 23.018714 - C6 55.667983 22.877747 23.013197 - H11 54.031906 23.806820 21.965651 - H21 55.455533 24.668304 20.126868 - H31 57.895263 24.225038 20.136499 - H41 58.911544 22.921242 21.985152 - H51 57.487917 22.059757 23.823934 - H61 55.048009 22.502069 23.814064 - C1 66.676458 35.096853 52.764137 - C2 67.491764 35.569714 51.728989 - C3 67.472794 34.938878 50.479358 - C4 66.638519 33.835182 50.264874 - C5 65.824112 33.361925 51.300202 - C6 65.843082 33.992761 52.549833 - H11 66.691426 35.583193 53.728016 - H21 68.135011 36.421595 51.894131 - H31 68.101073 35.304420 49.680620 - H41 66.624450 33.348446 49.301176 - H51 65.180865 32.510044 51.135061 - H61 65.213903 33.627616 53.348390 - C1 28.647745 15.524374 59.009318 - C2 29.952631 15.870751 58.638985 - C3 30.213327 17.132978 58.092440 - C4 29.169137 18.048828 57.916227 - C5 27.864379 17.702039 58.285657 - C6 27.603683 16.439812 58.832203 - H11 28.446685 14.550714 59.430476 - H21 30.758437 15.164497 58.775446 - H31 31.220193 17.400384 57.807742 - H41 29.370325 19.022077 57.494166 - H51 27.058573 18.408294 58.149196 - H61 26.596689 16.172818 59.117802 - C1 20.298295 52.504730 8.362804 - C2 20.317495 51.166069 8.772034 - C3 19.169180 50.376623 8.637724 - C4 18.001666 50.925837 8.094183 - C5 17.982322 52.264530 7.685941 - C6 19.130637 53.053976 7.820252 - H11 21.183858 53.113648 8.466781 - H21 21.218353 50.742034 9.190830 - H31 19.184476 49.343669 8.952542 - H41 17.115960 50.316951 7.991194 - H51 17.081464 52.688565 7.267146 - H61 19.115485 54.086898 7.504445 - C1 28.209917 54.723345 6.517911 - C2 26.922038 54.249376 6.794625 - C3 25.811352 54.843401 6.183558 - C4 25.988546 55.911394 5.295776 - C5 27.276174 56.385795 5.019928 - C6 28.386860 55.791770 5.630995 - H11 29.066468 54.265409 6.989536 - H21 26.785220 53.425016 7.479062 - H31 24.817983 54.476976 6.396369 - H41 25.131744 56.369762 4.825017 - H51 27.412992 57.210155 4.335492 - H61 29.380480 56.157762 5.417318 - C1 48.725519 57.400910 71.951784 - C2 50.033116 57.077196 72.332900 - C3 50.464736 55.746054 72.292217 - C4 49.588759 54.738625 71.870418 - C5 48.281134 55.062293 71.490301 - C6 47.849514 56.393436 71.530984 - H11 48.392572 58.427531 71.983557 - H21 50.709245 57.854408 72.657757 - H31 51.473812 55.496645 72.585300 - H41 49.921678 53.711959 71.839643 - H51 47.605005 54.285081 71.165444 - H61 46.840465 56.642890 71.236902 - C1 73.615895 43.458700 43.476979 - C2 73.559052 42.673217 44.634405 - C3 72.743921 41.535558 44.668829 - C4 71.985634 41.183382 43.545825 - C5 72.041833 41.969339 42.388999 - C6 72.856964 43.106998 42.354576 - H11 74.244290 44.336333 43.450631 - H21 74.144493 42.944452 45.500679 - H31 72.700967 40.929160 45.561451 - H41 71.356594 40.306223 43.572773 - H51 71.456391 41.698103 41.522725 - H61 72.900562 43.712921 41.461353 - C1 11.957475 53.953938 13.483098 - C2 12.749102 52.799464 13.502223 - C3 14.141602 52.903968 13.402656 - C4 14.742475 54.162947 13.283965 - C5 13.950812 55.317071 13.263904 - C6 12.558312 55.212567 13.363470 - H11 10.883480 53.873244 13.559500 - H21 12.285707 51.828120 13.594409 - H31 14.752202 52.013319 13.418441 - H41 15.816434 54.243291 13.206627 - H51 14.414207 56.288414 13.171717 - H61 11.947747 56.103566 13.348621 - C1 47.656168 61.831850 33.043157 - C2 47.091475 61.698549 34.317207 - C3 46.190040 60.659660 34.578004 - C4 45.853298 59.754072 33.564752 - C5 46.417235 59.888027 32.290717 - C6 47.318670 60.926916 32.029919 - H11 48.351099 62.633356 32.841974 - H21 47.351651 62.396774 35.099211 - H31 45.755285 60.556379 35.561192 - H41 45.157611 58.953220 33.765950 - H51 46.157059 59.189802 31.508713 - H61 47.754181 61.029543 31.046717 - C1 31.213970 18.588010 12.142762 - C2 32.018866 17.445638 12.059208 - C3 33.369682 17.513288 12.420609 - C4 33.915602 18.723309 12.865563 - C5 33.110971 19.865624 12.948154 - C6 31.760155 19.797974 12.586754 - H11 30.172247 18.535859 11.863642 - H21 31.597675 16.511878 11.716526 - H31 33.990214 16.631678 12.357046 - H41 34.957590 18.775403 13.143721 - H51 33.532162 20.799384 13.290836 - H61 31.139357 20.679641 12.651278 - C1 48.410572 32.090168 63.800955 - C2 47.556669 32.186369 62.695765 - C3 47.146790 31.027893 62.025076 - C4 47.590814 29.773216 62.459577 - C5 48.445316 29.677241 63.564000 - C6 48.855195 30.835717 64.234689 - H11 48.726969 32.983717 64.317944 - H21 47.213525 33.154250 62.360804 - H31 46.487249 31.102225 61.173127 - H41 47.275017 28.879893 61.941821 - H51 48.788461 28.709360 63.898960 - H61 49.514137 30.761158 65.087406 - C1 57.577782 8.032593 27.130294 - C2 58.675325 7.576452 26.390574 - C3 59.382220 8.462251 25.568655 - C4 58.991571 9.804190 25.486455 - C5 57.893630 10.259903 26.225363 - C6 57.186735 9.374104 27.047282 - H11 57.032388 7.349274 27.763884 - H21 58.977210 6.541301 26.454365 - H31 60.229498 8.110418 24.998856 - H41 59.536567 10.487081 24.852053 - H51 57.591745 11.295053 26.161572 - H61 56.339855 9.726364 27.617893 - C1 73.853763 33.975716 25.008289 - C2 75.061633 34.386127 24.431691 - C3 75.215474 35.707350 23.995122 - C4 74.161445 36.618163 24.135151 - C5 72.953522 36.207450 24.710798 - C6 72.799680 34.886226 25.147367 - H11 73.735043 32.956598 25.344618 - H21 75.875128 33.683701 24.324154 - H31 76.147689 36.024043 23.551256 - H41 74.280111 37.636979 23.797871 - H51 72.140026 36.909876 24.818335 - H61 71.867519 34.569836 25.592185 - C1 21.492454 7.717084 65.910157 - C2 22.070858 6.878625 66.870515 - C3 23.058172 7.375360 67.729792 - C4 23.467080 8.710553 67.628713 - C5 22.889374 9.548496 66.667859 - C6 21.902061 9.051762 65.808581 - H11 20.731266 7.333805 65.247205 - H21 21.755045 5.848655 66.949026 - H31 23.503546 6.728668 68.471256 - H41 24.228966 9.093316 68.291168 - H51 23.205187 10.578467 66.589347 - H61 21.455988 9.698969 65.067614 - C1 11.092265 66.809133 71.511128 - C2 10.200039 67.886968 71.465816 - C3 10.366676 68.970545 72.336440 - C4 11.425540 68.976285 73.252376 - C5 12.316975 67.898149 73.298221 - C6 12.150337 66.814573 72.427597 - H11 10.963458 65.973270 70.839893 - H21 9.383431 67.882963 70.758797 - H31 9.678875 69.802402 72.300655 - H41 11.553556 69.811848 73.924143 - H51 13.133583 67.902155 74.005240 - H61 12.838930 65.983016 72.462848 - C1 51.310233 62.257698 12.156564 - C2 52.682191 62.195101 12.427976 - C3 53.495027 61.299731 11.722639 - C4 52.935906 60.466958 10.745891 - C5 51.564023 60.528976 10.475291 - C6 50.751186 61.424346 11.180628 - H11 50.683317 62.948004 12.700871 - H21 53.113806 62.837966 13.181085 - H31 54.553558 61.252291 11.931442 - H41 53.562897 59.776074 10.202396 - H51 51.132408 59.886111 9.722181 - H61 49.692581 61.472366 10.971013 - C1 35.596489 26.684390 77.491307 - C2 36.225063 27.610503 76.650438 - C3 36.078456 28.982559 76.886784 - C4 35.303274 29.428503 77.963999 - C5 34.674096 28.502467 78.804074 - C6 34.820703 27.130411 78.567728 - H11 35.709283 25.626204 77.308735 - H21 36.823658 27.266595 75.819684 - H31 36.564257 29.696838 76.238602 - H41 35.189876 30.486766 78.145777 - H51 34.075501 28.846375 79.634829 - H61 34.335506 26.416055 79.216704 - C1 77.382228 27.773106 51.205029 - C2 78.145157 26.615733 51.400676 - C3 79.083175 26.562953 52.438572 - C4 79.258264 27.667546 53.280820 - C5 78.496080 28.824988 53.084510 - C6 77.558062 28.877768 52.046614 - H11 76.659070 27.813888 50.404283 - H21 78.009749 25.763228 50.751338 - H31 79.670925 25.669665 52.589979 - H41 79.982167 27.626833 54.080903 - H51 78.631488 29.677493 53.733848 - H61 76.969567 29.770987 51.895870 - C1 48.283853 21.883190 73.274306 - C2 47.109849 22.558060 72.919178 - C3 45.886196 21.877968 72.913013 - C4 45.836547 20.523005 73.261976 - C5 47.010549 19.848137 73.616104 - C6 48.234202 20.528229 73.622270 - H11 49.227628 22.407675 73.278662 - H21 47.147907 23.603582 72.650522 - H31 44.980480 22.399004 72.640001 - H41 44.892771 19.998522 73.256620 - H51 46.972491 18.802615 73.884761 - H61 49.139920 20.007191 73.896282 - C1 8.162701 33.290998 17.857823 - C2 8.078225 32.015973 18.429686 - C3 8.361648 30.882705 17.658150 - C4 8.729547 31.024463 16.314751 - C5 8.813050 32.299258 15.742860 - C6 8.529627 33.432525 16.514396 - H11 7.943716 34.164973 18.452825 - H21 7.794999 31.906484 19.466284 - H31 8.297407 29.899241 18.099747 - H41 8.947559 30.150258 15.719721 - H51 9.096276 32.408747 14.706262 - H61 8.594841 34.416219 16.072828 - C1 18.103123 74.692029 55.441913 - C2 17.657595 74.399997 54.147281 - C3 18.125235 73.257363 53.487286 - C4 19.038404 72.406762 54.121924 - C5 19.484494 72.699365 55.415957 - C6 19.016854 73.841998 56.075952 - H11 17.742713 75.573518 55.950731 - H21 16.952607 75.055819 53.657761 - H31 17.780658 73.031697 52.488949 - H41 19.399377 71.525844 53.612507 - H51 20.189483 72.043542 55.905477 - H61 19.360870 74.067094 57.074888 - C1 20.503610 11.064309 24.549826 - C2 19.686706 9.928388 24.502889 - C3 18.294673 10.064439 24.563081 - C4 17.719542 11.336411 24.670209 - C5 18.536447 12.471977 24.718081 - C6 19.928480 12.335926 24.657890 - H11 21.577232 10.959282 24.503793 - H21 20.130257 8.947027 24.419619 - H31 17.664601 9.188106 24.525844 - H41 16.645921 11.441084 24.717178 - H51 18.092896 13.453338 24.801351 - H61 20.558551 13.212615 24.694192 - C1 27.543165 21.398238 52.520320 - C2 26.824660 22.583883 52.325779 - C3 26.002102 22.727410 51.202084 - C4 25.898050 21.685292 50.272930 - C5 26.617213 20.500282 50.467065 - C6 27.439771 20.356754 51.590759 - H11 28.177854 21.287758 53.386795 - H21 26.904358 23.387736 53.042863 - H31 25.447112 23.641744 51.052693 - H41 25.264019 21.796407 49.406049 - H51 26.537515 19.696429 49.749981 - H61 27.994103 19.441787 51.740557 - C1 16.629410 75.104030 24.629045 - C2 17.959590 75.513273 24.477416 - C3 18.856367 74.722687 23.748954 - C4 18.422963 73.522858 23.172122 - C5 17.093235 73.113337 23.324600 - C6 16.196458 73.903923 24.053061 - H11 15.937914 75.713628 25.191219 - H21 18.293957 76.439233 24.921869 - H31 19.882229 75.039049 23.631234 - H41 19.114910 72.912983 22.610797 - H51 16.758867 72.187378 22.880147 - H61 15.170144 73.587839 24.169934 - C1 22.438861 78.612509 21.439918 - C2 23.312921 77.519048 21.454440 - C3 22.803439 76.216577 21.516786 - C4 21.419896 76.007567 21.564609 - C5 20.546134 77.100951 21.551038 - C6 21.055616 78.403423 21.488693 - H11 22.831880 79.617037 21.392228 - H21 24.380343 77.680122 21.416928 - H31 23.477842 75.373123 21.526964 - H41 21.027176 75.002962 21.613251 - H51 19.478712 76.939878 21.588551 - H61 20.380915 79.246953 21.477564 - C1 43.159456 5.863302 61.446379 - C2 41.813219 6.236138 61.354237 - C3 41.471703 7.526875 60.933220 - C4 42.476424 8.444777 60.604347 - C5 43.822396 8.072181 60.697424 - C6 44.163913 6.781443 61.118440 - H11 43.422792 4.867921 61.771473 - H21 41.037944 5.527882 61.607341 - H31 40.433091 7.814000 60.861232 - H41 42.212823 9.440397 60.280188 - H51 44.597672 8.780437 60.444319 - H61 45.202789 6.494079 61.189494 - C1 53.533160 4.557902 37.703240 - C2 54.718776 4.704336 36.973362 - C3 54.858678 4.073200 35.731594 - C4 53.812963 3.295630 35.219706 - C5 52.627979 3.148534 35.949986 - C6 52.488078 3.779670 37.191754 - H11 53.425475 5.044377 38.661133 - H21 55.525405 5.304709 37.367877 - H31 55.772992 4.187097 35.168217 - H41 53.921280 2.808492 34.262215 - H51 51.821350 2.548161 35.555471 - H61 51.573131 3.666435 37.754729 - C1 64.549941 71.051462 3.372399 - C2 65.102840 71.942027 2.444473 - C3 65.860233 71.455059 1.372508 - C4 66.064726 70.077526 1.228468 - C5 65.512664 69.187294 2.156827 - C6 64.755271 69.674263 3.228792 - H11 63.966135 71.427131 4.199355 - H21 64.944642 73.004793 2.555124 - H31 66.285840 72.142156 0.656202 - H41 66.649369 69.702191 0.401945 - H51 65.670862 68.124529 2.046176 - H61 64.328826 68.986832 3.944665 - C1 61.461412 26.303792 47.878340 - C2 60.982638 25.174118 47.204201 - C3 60.195648 25.325349 46.056305 - C4 59.887431 26.606255 45.582547 - C5 60.365393 27.735649 46.257199 - C6 61.152384 27.584418 47.405095 - H11 62.068052 26.187087 48.763880 - H21 61.220860 24.185816 47.569238 - H31 59.827230 24.453752 45.535801 - H41 59.279980 26.722679 44.697520 - H51 60.127171 28.723950 45.892162 - H61 61.521613 28.456295 47.925086 - C1 29.518714 33.310423 29.565156 - C2 29.440557 32.065584 28.929454 - C3 30.572972 31.245927 28.854021 - C4 31.783544 31.671110 29.414289 - C5 31.861789 32.916154 30.049015 - C6 30.729374 33.735810 30.124449 - H11 28.645393 33.942709 29.622956 - H21 28.506503 31.737150 28.497696 - H31 30.512238 30.285208 28.364462 - H41 32.656953 31.039028 29.355513 - H51 32.795843 33.244587 30.480773 - H61 30.790019 34.696326 30.614982 - C1 67.286549 45.867330 70.822879 - C2 66.283968 46.658736 70.249852 - C3 65.817267 46.372593 68.961363 - C4 66.353146 45.295044 68.245901 - C5 67.356206 44.504440 68.818571 - C6 67.822908 44.790584 70.107060 - H11 67.646726 46.088313 71.816485 - H21 65.870002 47.489732 70.801956 - H31 65.043124 46.982606 68.519861 - H41 65.993449 45.074863 67.251938 - H51 67.770172 43.673444 68.266467 - H61 68.596571 44.179769 70.548919 - C1 23.124387 56.815299 41.573481 - C2 23.810824 57.882608 40.982291 - C3 25.210166 57.915063 41.008360 - C4 25.923071 56.880209 41.625618 - C5 25.236609 55.813630 42.217490 - C6 23.837267 55.781175 42.191422 - H11 22.045124 56.790527 41.553683 - H21 23.260966 58.680770 40.505495 - H31 25.739571 58.737997 40.551361 - H41 27.002309 56.905711 41.646099 - H51 25.786467 55.015468 42.694287 - H61 23.307887 54.957511 42.647738 - C1 72.924372 41.150195 15.263180 - C2 72.191006 42.282065 15.638542 - C3 72.747178 43.557964 15.488061 - C4 74.036716 43.701994 14.962217 - C5 74.770205 42.570192 14.587845 - C6 74.214033 41.294293 14.738326 - H11 72.495512 40.166156 15.379631 - H21 71.195866 42.171139 16.043676 - H31 72.180898 44.431077 15.776744 - H41 74.465699 44.686101 14.846756 - H51 75.765345 42.681119 14.182711 - H61 74.780190 40.421112 14.448653 - C1 41.920383 73.609361 16.397827 - C2 40.662113 74.131504 16.720275 - C3 39.792596 73.404902 17.542395 - C4 40.181349 72.156157 18.042066 - C5 41.439044 71.633801 17.718829 - C6 42.308561 72.360403 16.896710 - H11 42.590801 74.169634 15.763439 - H21 40.362290 75.095185 16.335351 - H31 38.822355 73.808310 17.791859 - H41 39.510356 71.595671 18.675666 - H51 41.738867 70.670121 18.103753 - H61 43.279377 71.957208 16.648034 - C1 33.392839 24.609942 71.160918 - C2 32.849981 23.671319 70.275399 - C3 33.592201 23.242376 69.168598 - C4 34.877278 23.752057 68.947315 - C5 35.419546 24.691212 69.832226 - C6 34.677326 25.120154 70.939027 - H11 32.820190 24.941017 72.014309 - H21 31.858787 23.277545 70.446332 - H31 33.173655 22.517527 68.486139 - H41 35.449337 23.421514 68.093316 - H51 36.410740 25.084986 69.661294 - H61 35.096461 25.844472 71.622094 - C1 39.673762 10.740774 57.745950 - C2 40.333924 11.962996 57.919761 - C3 39.812615 13.128016 57.344559 - C4 38.631145 13.070813 56.595546 - C5 37.971714 11.848587 56.421053 - C6 38.493023 10.683567 56.996255 - H11 40.076090 9.842215 58.189278 - H21 41.245116 12.007391 58.498121 - H31 40.321480 14.070969 57.479591 - H41 38.229548 13.969368 56.151536 - H51 37.060523 11.804192 55.842694 - H61 37.983428 9.740618 56.861906 - C1 25.625217 50.380970 42.419476 - C2 26.448216 49.320379 42.816553 - C3 26.017702 47.999072 42.647153 - C4 24.764189 47.738356 42.080676 - C5 23.941043 48.798863 41.684584 - C6 24.371557 50.120170 41.853984 - H11 25.957151 51.400020 42.550515 - H21 27.415597 49.521356 43.253044 - H31 26.653149 47.180999 42.952605 - H41 24.432109 46.719222 41.950623 - H51 22.973663 48.597886 41.248094 - H61 23.736257 50.938327 41.547547 - C1 19.473331 37.744027 24.312297 - C2 19.024258 36.545220 24.878907 - C3 17.994216 35.823288 24.264320 - C4 17.413247 36.300163 23.083121 - C5 17.861686 37.499249 22.517233 - C6 18.891728 38.221181 23.131821 - H11 20.267494 38.300972 24.786565 - H21 19.472805 36.176866 25.789875 - H31 17.648599 34.897989 24.701019 - H41 16.618450 35.743496 22.609575 - H51 17.413140 37.867603 21.606265 - H61 19.237978 39.146201 22.694399 - C1 57.828157 63.729494 14.029911 - C2 56.946759 62.744689 14.491591 - C3 55.581026 63.028172 14.611176 - C4 55.096690 64.296460 14.269081 - C5 55.978175 65.281289 13.808396 - C6 57.343908 64.997806 13.688811 - H11 58.881534 63.510912 13.938075 - H21 57.320191 61.765955 14.754974 - H31 54.901081 62.268020 14.966395 - H41 54.043401 64.515066 14.361913 - H51 55.604744 66.260023 13.545013 - H61 58.023767 65.757933 13.332597 - C1 54.541745 47.045496 79.662012 - C2 53.708048 45.926700 79.776448 - C3 52.323032 46.094842 79.891990 - C4 51.771713 47.381780 79.893095 - C5 52.605455 48.500321 79.779624 - C6 53.990471 48.332179 79.664083 - H11 55.609973 46.915759 79.573298 - H21 54.133196 44.933730 79.774991 - H31 51.679951 45.231610 79.979247 - H41 50.703529 47.511262 79.982775 - H51 52.180307 49.493291 79.781082 - H61 54.633507 49.195666 79.575860 - C1 8.134336 55.974229 10.992234 - C2 7.550592 55.332851 12.091202 - C3 7.354708 56.033214 13.287451 - C4 7.742568 57.374953 13.384733 - C5 8.327059 58.015821 12.286192 - C6 8.522943 57.315459 11.089943 - H11 8.285743 55.433899 10.069773 - H21 7.250741 54.297868 12.016102 - H31 6.903450 55.538560 14.134813 - H41 7.591909 57.914774 14.307621 - H51 8.626911 59.050804 12.361292 - H61 8.973454 57.810622 10.242155 - C1 45.194771 25.252295 77.371635 - C2 45.820445 24.004882 77.260539 - C3 45.167345 22.949536 76.612776 - C4 43.888571 23.141604 76.076109 - C5 43.262736 24.388571 76.188085 - C6 43.915836 25.443916 76.835848 - H11 45.698373 26.066084 77.871582 - H21 46.807281 23.856724 77.673992 - H31 45.650579 21.987590 76.526282 - H41 43.384807 22.327368 75.577042 - H51 42.275899 24.536728 75.774632 - H61 43.432762 26.406309 76.921462 - C1 35.238876 58.277199 17.814216 - C2 35.400508 59.147732 18.898604 - C3 34.331313 59.947454 19.319505 - C4 33.100487 59.876644 18.656017 - C5 32.939302 59.006919 17.571245 - C6 34.008496 58.207197 17.150344 - H11 36.063657 57.660721 17.489398 - H21 36.349858 59.202022 19.410978 - H31 34.455883 60.618222 20.156697 - H41 32.276153 60.493930 18.980451 - H51 31.989951 58.952629 17.058870 - H61 33.883480 57.535621 16.313536 - C1 43.086755 79.047610 74.222329 - C2 42.084520 78.072873 74.149772 - C3 42.331018 76.863407 73.489225 - C4 43.579750 76.628679 72.901234 - C5 44.581401 77.603704 72.973033 - C6 44.334903 78.813170 73.633580 - H11 42.896446 79.980554 74.731457 - H21 41.121266 78.253576 74.603897 - H31 41.558072 76.111166 73.434222 - H41 43.769474 75.696023 72.391348 - H51 45.544655 77.423001 72.518908 - H61 45.108433 79.565122 73.689342 - C1 18.118996 68.829559 30.667644 - C2 18.265525 67.790722 31.594575 - C3 19.443005 67.033808 31.617169 - C4 20.473957 67.315729 30.712834 - C5 20.326944 68.353790 29.785499 - C6 19.149463 69.110705 29.762904 - H11 17.210673 69.413042 30.650013 - H21 17.470471 67.573499 32.292748 - H31 19.556275 66.233101 32.332974 - H41 21.381796 66.731471 30.730061 - H51 21.121997 68.571014 29.087326 - H61 19.036678 69.912186 29.047504 - C1 57.976991 59.115864 26.251704 - C2 58.502488 59.960335 27.236880 - C3 59.609310 59.552314 27.990774 - C4 60.190634 58.299823 27.759492 - C5 59.664549 57.455213 26.775113 - C6 58.557727 57.863233 26.021219 - H11 57.123104 59.430452 25.670562 - H21 58.054479 60.926926 27.415009 - H31 60.015188 60.204318 28.750045 - H41 61.043933 57.985096 28.341431 - H51 60.112558 56.488621 26.596984 - H61 58.152438 57.211369 25.261151 - C1 45.169907 44.200419 57.209261 - C2 44.811740 42.916290 56.781968 - C3 45.791522 41.925874 56.644143 - C4 47.129470 42.219588 56.933612 - C5 47.487573 43.503786 57.359910 - C6 46.507792 44.494202 57.497735 - H11 44.414252 44.964346 57.315163 - H21 43.779452 42.689367 56.559194 - H31 45.514889 40.935024 56.315467 - H41 47.885062 41.455730 56.826714 - H51 48.519861 43.730709 57.582683 - H61 46.784488 45.484983 57.827406 - C1 26.166410 55.965961 33.777711 - C2 26.302497 56.827457 32.682651 - C3 26.668939 58.163447 32.884493 - C4 26.899293 58.637943 34.181395 - C5 26.762273 57.776740 35.276242 - C6 26.395832 56.440749 35.074400 - H11 25.883405 54.935681 33.622000 - H21 26.125410 56.461366 31.681972 - H31 26.774857 58.827637 32.039525 - H41 27.181365 59.668516 34.336893 - H51 26.939360 58.142831 36.276921 - H61 26.290846 55.776267 35.919581 - C1 55.616296 28.326116 11.519131 - C2 56.061880 28.036741 12.814341 - C3 55.139930 27.915129 13.860815 - C4 53.772395 28.082893 13.612080 - C5 53.327109 28.373147 12.317242 - C6 54.249060 28.494759 11.270768 - H11 56.327443 28.420283 10.712151 - H21 57.116861 27.906674 13.006278 - H31 55.483763 27.690895 14.859732 - H41 53.061546 27.989605 14.419432 - H51 52.272129 28.503214 12.125305 - H61 53.904928 28.718114 10.271480 - C1 2.881510 45.252494 57.989247 - C2 1.831376 46.152944 58.204329 - C3 1.913472 47.088894 59.242187 - C4 3.045701 47.124393 60.064964 - C5 4.095158 46.223427 59.850408 - C6 4.013062 45.287478 58.812549 - H11 2.817959 44.530405 57.189021 - H21 0.958057 46.126082 57.569244 - H31 1.103704 47.784121 59.407329 - H41 3.108576 47.845966 60.865716 - H51 4.968477 46.250289 60.485493 - H61 4.823507 44.592766 58.646882 - C1 35.418299 18.237704 7.652086 - C2 36.592245 17.475415 7.676932 - C3 37.740133 17.978209 8.300985 - C4 37.714075 19.243292 8.900192 - C5 36.540553 20.005735 8.874454 - C6 35.392665 19.502940 8.250401 - H11 34.533133 17.850025 7.170423 - H21 36.612322 16.499116 7.215218 - H31 38.645377 17.389589 8.320934 - H41 38.599666 19.631124 9.380963 - H51 36.520476 20.982033 9.336168 - H61 34.486998 20.091407 8.231344 - C1 71.465473 35.354920 44.926839 - C2 72.771636 34.954695 44.620883 - C3 73.802774 35.900846 44.582876 - C4 73.527749 37.247222 44.850824 - C5 72.221609 37.647389 45.155782 - C6 71.190471 36.701238 45.193790 - H11 70.670177 34.625206 44.955752 - H21 72.984085 33.915892 44.414741 - H31 74.810519 35.591757 44.347821 - H41 74.323068 37.976878 44.820914 - H51 72.009160 38.686192 45.361925 - H61 70.182703 37.010386 45.429843 - C1 53.780925 67.036331 35.759522 - C2 55.179663 67.048007 35.816499 - C3 55.905478 65.916213 35.426465 - C4 55.232556 64.772744 34.979455 - C5 53.834037 64.760874 34.923434 - C6 53.108221 65.892668 35.313468 - H11 53.221182 67.909131 36.060724 - H21 55.698990 67.930345 36.160766 - H31 56.984548 65.925751 35.469531 - H41 55.792518 63.899749 34.679209 - H51 53.314710 63.878536 34.579167 - H61 52.028932 65.883324 35.269446 - C1 51.517009 40.744155 13.821994 - C2 51.725955 39.744231 14.779252 - C3 50.690035 39.378717 15.647100 - C4 49.445168 40.013127 15.557689 - C5 49.236686 41.013513 14.601186 - C6 50.272606 41.379027 13.733339 - H11 52.316132 41.026285 13.152950 - H21 52.686137 39.254258 14.847945 - H31 50.851093 38.606614 16.384836 - H41 48.646509 39.731459 16.227488 - H51 48.276504 41.503486 14.532493 - H61 50.111084 42.150668 12.994846 - C1 40.958733 34.812440 57.382882 - C2 39.975947 35.809371 57.393490 - C3 40.215169 37.020988 58.052768 - C4 41.437177 37.235674 58.701437 - C5 42.419333 36.238476 58.691559 - C6 42.180111 35.026859 58.032282 - H11 40.774017 33.877844 56.874724 - H21 39.033346 35.644121 56.892556 - H31 39.457284 37.790335 58.059991 - H41 41.621264 38.170003 59.210325 - H51 43.361935 36.403725 59.192494 - H61 42.938626 34.257779 58.024328 - C1 10.339182 16.367123 26.016480 - C2 11.442499 15.566676 25.697373 - C3 11.487196 14.893194 24.470867 - C4 10.428577 15.020159 23.563469 - C5 9.325091 15.819737 23.883042 - C6 9.280394 16.493219 25.109548 - H11 10.304594 16.886211 26.962612 - H21 12.259589 15.469116 26.397077 - H31 12.338874 14.276546 24.224440 - H41 10.462995 14.500203 22.617803 - H51 8.508001 15.917297 23.183337 - H61 8.428886 17.110736 25.355510 - C1 6.626795 4.500477 18.398518 - C2 7.203743 5.259391 17.373319 - C3 7.132221 4.814342 16.047910 - C4 6.483751 3.610380 15.747701 - C5 5.907775 2.851230 16.772921 - C6 5.979297 3.296278 18.098329 - H11 6.682334 4.843586 19.420773 - H21 7.703540 6.188586 17.604705 - H31 7.576479 5.400429 15.257042 - H41 6.429185 3.267035 14.725467 - H51 5.407979 1.922034 16.541535 - H61 5.534067 2.710428 18.889177 - C1 1.571241 25.371628 35.268130 - C2 2.737145 26.038428 35.662968 - C3 3.988440 25.562076 35.254017 - C4 4.073831 24.418924 34.450229 - C5 2.908110 23.751794 34.056317 - C6 1.656815 24.228146 34.465268 - H11 0.606223 25.738844 35.583894 - H21 2.671392 26.920748 36.282587 - H31 4.887704 26.077180 35.557872 - H41 5.039032 24.051378 34.135391 - H51 2.973863 22.869474 33.436698 - H61 0.757368 23.713371 34.160487 - C1 54.780664 51.926807 53.255057 - C2 53.805104 50.945652 53.041821 - C3 53.005114 50.511317 54.105428 - C4 53.180685 51.058136 55.382271 - C5 54.156743 52.038423 55.595534 - C6 54.956733 52.472759 54.531927 - H11 55.397892 52.261464 52.434784 - H21 53.669117 50.524127 52.056648 - H31 52.251900 49.755134 53.940529 - H41 52.563955 50.722611 56.202571 - H51 54.292730 52.459948 56.580707 - H61 55.709450 53.229808 54.696799 - C1 37.895452 23.160450 37.916403 - C2 39.103349 23.749758 37.524544 - C3 40.226614 22.949726 37.283472 - C4 40.141982 21.560386 37.434259 - C5 38.934503 20.971399 37.826968 - C6 37.811238 21.771431 38.068040 - H11 37.029271 23.777572 38.102694 - H21 39.168628 24.821578 37.407572 - H31 41.158074 23.404424 36.980209 - H41 41.008580 20.943585 37.248818 - H51 38.869223 19.899579 37.943940 - H61 36.879360 21.316413 38.370452 - C1 57.132566 37.840406 74.581207 - C2 58.086804 38.665019 73.973510 - C3 57.817397 39.248336 72.729705 - C4 56.593752 39.007041 72.093596 - C5 55.640155 38.181798 72.700853 - C6 55.909562 37.598481 73.944659 - H11 57.340568 37.390236 75.540319 - H21 59.030656 38.851767 74.464438 - H31 58.553246 39.885255 72.261521 - H41 56.386390 39.456581 71.134045 - H51 54.696303 37.995049 72.209926 - H61 55.173072 36.962191 74.413283 - C1 20.234252 42.049114 47.812115 - C2 21.333568 41.293286 48.236473 - C3 21.614482 40.064053 47.628227 - C4 20.796081 39.590648 46.595623 - C5 19.696446 40.345993 46.172080 - C6 19.415531 41.575227 46.780326 - H11 20.017423 42.996977 48.281536 - H21 21.965421 41.658681 49.032707 - H31 22.463165 39.481586 47.955039 - H41 21.012590 38.642303 46.127017 - H51 19.064592 39.980598 45.375847 - H61 18.567168 42.158176 46.452699 - C1 42.996351 30.022517 65.508670 - C2 42.311445 28.802117 65.471546 - C3 42.991131 27.609465 65.746318 - C4 44.355724 27.637214 66.058215 - C5 45.040599 28.857367 66.094370 - C6 44.360913 30.050018 65.819598 - H11 42.472167 30.942282 65.296356 - H21 41.258509 28.780610 65.231534 - H31 42.462380 26.668194 65.718620 - H41 44.879877 26.717202 66.269560 - H51 46.093535 28.878873 66.334382 - H61 44.889695 30.991537 65.848265 - C1 77.587848 21.877382 68.893964 - C2 78.676493 22.181176 69.720046 - C3 78.498314 22.278251 71.105224 - C4 77.231491 22.071533 71.664321 - C5 76.142938 21.768734 70.838186 - C6 76.321116 21.671658 69.453007 - H11 77.725259 21.802912 67.825607 - H21 79.654043 22.340080 69.288901 - H31 79.338454 22.511625 71.742437 - H41 77.094172 22.146997 72.732625 - H51 75.165387 21.609829 71.269330 - H61 75.480885 21.437290 68.815848 - C1 20.549664 28.033434 43.912514 - C2 21.539780 28.989398 44.168744 - C3 22.852589 28.583042 44.435763 - C4 23.175282 27.220721 44.446550 - C5 22.185049 26.264996 44.191283 - C6 20.872240 26.671352 43.924265 - H11 19.537088 28.346890 43.706967 - H21 21.291102 30.040503 44.159848 - H31 23.616487 29.320690 44.632413 - H41 24.187741 26.907504 44.653060 - H51 22.433727 25.213891 44.200179 - H61 20.108459 25.933465 43.726651 - C1 49.994096 56.057151 13.332737 - C2 49.365404 56.721238 14.392731 - C3 48.815972 57.993470 14.194138 - C4 48.895232 58.601617 12.935552 - C5 49.524670 57.937940 11.876083 - C6 50.074102 56.665708 12.074675 - H11 50.418173 55.076100 13.486072 - H21 49.303635 56.251914 15.363638 - H31 48.330126 58.505198 15.011711 - H41 48.471902 59.583078 12.782742 - H51 49.586440 58.407264 10.905175 - H61 50.559203 56.153570 11.256578 - C1 54.650385 20.566400 37.777243 - C2 54.655128 19.734232 36.651487 - C3 53.558568 19.727921 35.781194 - C4 52.457267 20.553776 36.036658 - C5 52.452251 21.385045 37.162758 - C6 53.548810 21.391357 38.033050 - H11 55.495979 20.570930 38.448633 - H21 55.504983 19.097477 36.453929 - H31 53.562830 19.086634 34.912246 - H41 51.611399 20.548348 35.365611 - H51 51.602395 22.021801 37.360315 - H61 53.544822 22.033542 38.901654 - C1 79.906262 32.191730 74.243867 - C2 79.898860 31.412527 73.080837 - C3 79.899297 32.030250 71.824529 - C4 79.907135 33.427175 71.731251 - C5 79.913579 34.206123 72.894149 - C6 79.913142 33.588401 74.150457 - H11 79.905530 31.715246 75.212771 - H21 79.893435 30.334772 73.152642 - H31 79.894604 31.428979 70.927429 - H41 79.906910 33.903404 70.762214 - H51 79.919004 35.283878 72.822344 - H61 79.918793 34.189927 75.047688 - C1 60.122357 41.681859 50.981130 - C2 61.003454 42.119889 51.976946 - C3 62.385217 42.081137 51.755315 - C4 62.885883 41.604355 50.537868 - C5 62.004870 41.165550 49.542679 - C6 60.623107 41.204303 49.764310 - H11 59.056689 41.711408 51.152278 - H21 60.617313 42.488333 52.916033 - H31 63.064744 42.420032 52.523254 - H41 63.951635 41.574032 50.367346 - H51 62.391011 40.797107 48.603592 - H61 59.943496 40.866182 48.995744 - C1 29.472355 75.406739 69.300511 - C2 29.015180 74.095224 69.125095 - C3 27.790681 73.860143 68.488519 - C4 27.023356 74.936576 68.027359 - C5 27.480117 76.247844 68.203651 - C6 28.704617 76.482926 68.840228 - H11 30.416582 75.587994 69.791832 - H21 29.607359 73.264617 69.480281 - H31 27.438632 72.848280 68.352385 - H41 26.078715 74.755074 67.536915 - H51 26.887939 77.078451 67.848465 - H61 29.057079 77.495035 68.975486 - C1 47.452041 49.527847 26.886852 - C2 47.124116 50.887636 26.944212 - C3 48.118452 51.855746 26.759957 - C4 49.440713 51.464068 26.518342 - C5 49.768615 50.104496 26.461958 - C6 48.774279 49.136386 26.646213 - H11 46.685177 48.781238 27.029358 - H21 46.103912 51.189971 27.130000 - H31 47.865112 52.904690 26.803239 - H41 50.207554 52.210894 26.376813 - H51 50.788819 49.802161 26.276170 - H61 49.027642 48.087225 26.601955 - C1 56.823756 14.963628 26.252281 - C2 58.032970 14.397801 25.830981 - C3 59.231546 14.762459 26.455745 - C4 59.220909 15.692944 27.501808 - C5 58.011960 16.259301 27.922302 - C6 56.813384 15.894644 27.297538 - H11 55.899429 14.682634 25.770124 - H21 58.041260 13.679448 25.024358 - H31 60.164164 14.325101 26.131278 - H41 60.145501 15.974469 27.983160 - H51 58.003669 16.977654 28.728926 - H61 55.880501 16.331471 27.622811 - C1 69.885667 50.356980 8.091714 - C2 70.036774 51.672972 7.638745 - C3 69.491070 52.056491 6.407887 - C4 68.794259 51.124017 5.629998 - C5 68.644068 49.808053 6.082565 - C6 69.189772 49.424535 7.313423 - H11 70.306906 50.061154 9.040850 - H21 70.573814 52.392655 8.239067 - H31 69.606870 53.071999 6.059073 - H41 68.373935 51.419872 4.680460 - H51 68.107028 49.088371 5.482243 - H61 69.073056 48.408998 7.662639 - C1 33.051002 32.908351 6.315088 - C2 32.457033 31.727693 6.776714 - C3 33.257944 30.663271 7.207340 - C4 34.652824 30.779507 7.176338 - C5 35.246566 31.959651 6.713884 - C6 34.445655 33.024073 6.283259 - H11 32.433240 33.729109 5.982612 - H21 31.380877 31.638099 6.801269 - H31 32.799550 29.752919 7.564370 - H41 35.270358 29.958235 7.507986 - H51 36.322722 32.049245 6.689329 - H61 34.904277 33.934939 5.927056 - C1 35.791037 65.158216 15.749496 - C2 35.853228 64.607398 14.463968 - C3 36.759162 65.118142 13.526784 - C4 37.602906 66.179706 13.875128 - C5 37.539963 66.730955 15.160156 - C6 36.634029 66.220210 16.097340 - H11 35.092033 64.764512 16.472133 - H21 35.202765 63.787984 14.195267 - H31 36.807704 64.692433 12.535446 - H41 38.301158 66.573840 13.151991 - H51 38.190426 67.550369 15.428858 - H61 36.586239 66.645489 17.089179 - C1 26.942378 10.783186 72.709441 - C2 27.506670 11.990430 73.138379 - C3 28.092187 12.858505 72.209128 - C4 28.113411 12.519336 70.850939 - C5 27.550029 11.311845 70.422336 - C6 26.964512 10.443770 71.351587 - H11 26.491159 10.113543 73.426234 - H21 27.489823 12.252522 74.186122 - H31 28.526558 13.790240 72.540077 - H41 28.565540 13.188732 70.134480 - H51 27.566876 11.049753 69.374593 - H61 26.529231 9.512281 71.020302 - C1 57.913277 77.660462 56.724257 - C2 57.808717 76.743956 57.777316 - C3 56.550965 76.274542 58.174308 - C4 55.397775 76.721633 57.518241 - C5 55.502384 77.638695 56.466011 - C6 56.760136 78.108110 56.069019 - H11 58.883326 78.022759 56.418381 - H21 58.698372 76.398460 58.283168 - H31 56.470572 75.566748 58.986036 - H41 54.427775 76.359892 57.824946 - H51 54.612729 77.984192 55.960159 - H61 56.840480 78.815347 55.256461 - C1 54.057542 9.323766 34.264385 - C2 53.504787 10.122975 33.256626 - C3 54.338995 10.893275 32.437709 - C4 55.725958 10.864367 32.626551 - C5 56.278413 10.065990 33.634778 - C6 55.444205 9.295689 34.453695 - H11 53.414069 8.729992 34.896199 - H21 52.434796 10.144906 33.110413 - H31 53.912477 11.508980 31.659682 - H41 56.369132 11.458972 31.995205 - H51 57.348405 10.044058 33.780992 - H61 55.871024 8.679153 35.231255 - C1 20.022918 77.298950 36.776102 - C2 21.418726 77.212743 36.711769 - C3 22.040658 76.801317 35.526939 - C4 21.266782 76.476099 34.406443 - C5 19.871196 76.561425 34.471192 - C6 19.249264 76.972850 35.656022 - H11 19.543295 77.615895 37.690061 - H21 22.015939 77.464210 37.575969 - H31 23.117493 76.735840 35.477180 - H41 21.746627 76.158272 33.492900 - H51 19.273983 76.309957 33.606992 - H61 18.172207 77.039209 35.705364 - C1 15.233187 45.033339 43.875657 - C2 15.496136 44.390628 45.091235 - C3 16.716887 44.599872 45.743827 - C4 17.674688 45.451827 45.180839 - C5 17.412038 46.093618 43.965005 - C6 16.191287 45.884374 43.312414 - H11 14.291812 44.871608 43.372198 - H21 14.757035 43.733790 45.526015 - H31 16.919160 44.104764 46.682065 - H41 18.616363 45.612638 45.684042 - H51 18.151140 46.750456 43.530226 - H61 15.988714 46.380401 42.374431 - C1 66.778740 11.801111 67.494966 - C2 66.711108 13.166922 67.794696 - C3 67.874742 13.867461 68.133946 - C4 69.106008 13.202189 68.173467 - C5 69.173344 11.836417 67.874692 - C6 68.009710 11.135878 67.535441 - H11 65.881182 11.260789 67.233706 - H21 65.761340 13.680456 67.763647 - H31 67.822532 14.921318 68.364158 - H41 70.003270 13.742550 68.435682 - H51 70.123112 11.322883 67.905741 - H61 68.062216 10.081983 67.304276 - C1 72.786348 67.558598 61.587857 - C2 73.699820 66.661091 62.153455 - C3 75.066729 66.787515 61.878741 - C4 75.520166 67.811447 61.038428 - C5 74.606655 68.708145 60.472244 - C6 73.239746 68.581720 60.746958 - H11 71.732084 67.460797 61.799461 - H21 73.350204 65.871444 62.802274 - H31 75.771377 66.095669 62.315956 - H41 76.574392 67.908438 60.826238 - H51 74.956272 69.497792 59.823424 - H61 72.535137 69.274375 60.310329 - C1 37.159105 15.175545 60.732042 - C2 36.957607 14.682450 62.026688 - C3 37.953511 14.838892 62.998075 - C4 39.150912 15.488429 62.674817 - C5 39.352628 15.980550 61.380112 - C6 38.356724 15.824108 60.408724 - H11 36.391126 15.054508 59.982794 - H21 36.033604 14.181848 62.276401 - H31 37.797486 14.459327 63.997036 - H41 39.919109 15.608492 63.424005 - H51 40.276631 16.481152 61.130398 - H61 38.512531 16.204647 59.409823 - C1 24.542236 64.499765 62.145147 - C2 25.330588 63.497777 62.723396 - C3 24.794669 62.673364 63.719902 - C4 23.470399 62.850939 64.138160 - C5 22.682595 63.853399 63.560602 - C6 23.218513 64.677812 62.564096 - H11 24.955750 65.135819 61.376866 - H21 26.352099 63.360254 62.400374 - H31 25.402667 61.899787 64.165162 - H41 23.057432 62.215356 64.907132 - H51 21.661083 63.990921 63.883624 - H61 22.609968 65.450917 62.118145 - C1 68.185137 74.891025 25.613490 - C2 67.547775 75.960966 26.252900 - C3 68.243436 77.153987 26.482353 - C4 69.576459 77.277066 26.072396 - C5 70.213877 76.206910 25.433961 - C6 69.518216 75.013890 25.204508 - H11 67.648667 73.970790 25.436904 - H21 66.519149 75.866375 26.568690 - H31 67.751281 77.979630 26.974729 - H41 70.112985 78.197086 26.249957 - H51 71.242502 76.301502 25.118171 - H61 70.010315 74.188461 24.711157 - C1 33.434384 26.659359 5.335937 - C2 32.470872 25.703880 4.991620 - C3 32.803213 24.343940 4.989849 - C4 34.099067 23.939479 5.332395 - C5 35.062570 24.894952 5.675712 - C6 34.730229 26.254892 5.677483 - H11 33.178106 27.708232 5.336903 - H21 31.470896 26.015731 4.727917 - H31 32.059516 23.606918 4.725180 - H41 34.355336 22.890600 5.330429 - H51 36.062546 24.583101 5.939415 - H61 35.473935 26.991920 5.943152 - C1 75.439101 58.855608 3.681973 - C2 76.479726 59.520869 3.022899 - C3 77.132143 58.907191 1.946961 - C4 76.743936 57.628253 1.530098 - C5 75.704118 56.962836 2.189744 - C6 75.051700 57.576514 3.265681 - H11 74.936223 59.328808 4.512040 - H21 76.778931 60.507838 3.344005 - H31 77.934227 59.420961 1.438001 - H41 77.247620 57.154898 0.700603 - H51 75.404912 55.975867 1.868637 - H61 74.248810 57.062900 3.774070 - C1 24.241260 77.660641 65.860020 - C2 23.181723 78.467570 65.428627 - C3 22.437481 78.101599 64.300771 - C4 22.752776 76.928700 63.604307 - C5 23.812745 76.122502 64.035172 - C6 24.556987 76.488472 65.163028 - H11 24.815469 77.943160 66.729664 - H21 22.937961 79.372180 65.966216 - H31 21.619510 78.723691 63.968715 - H41 22.178999 76.646912 62.734135 - H51 24.056507 75.217892 63.497583 - H61 25.374526 75.865650 65.495612 - C1 67.881675 60.322936 60.276791 - C2 67.441663 60.403624 58.950244 - C3 66.534022 59.459645 58.455287 - C4 66.066394 58.434977 59.286878 - C5 66.507135 58.353864 60.612888 - C6 67.414775 59.297843 61.107845 - H11 68.582001 61.050789 60.658353 - H21 67.801880 61.194470 58.308723 - H31 66.193914 59.522637 57.432206 - H41 65.366797 57.706699 58.904779 - H51 66.146918 57.563018 61.254409 - H61 67.754155 59.235276 62.131464 - C1 44.062085 78.639301 44.504656 - C2 45.019869 78.404954 45.498428 - C3 45.153814 77.126899 46.053878 - C4 44.329976 76.083190 45.615555 - C5 43.371766 76.317854 44.622630 - C6 43.237820 77.595910 44.067180 - H11 43.958565 79.625125 44.076582 - H21 45.655957 79.209940 45.836262 - H31 45.893422 76.946060 46.819786 - H41 44.433069 75.097683 46.044476 - H51 42.735678 75.512869 44.284796 - H61 42.498639 77.776431 43.300426 - C1 9.256028 52.257765 0.338357 - C2 9.857280 53.479306 0.664215 - C3 11.234999 53.538903 0.905525 - C4 12.011465 52.376958 0.820976 - C5 11.410041 51.155534 0.496097 - C6 10.032322 51.095937 0.254787 - H11 8.193384 52.211800 0.152642 - H21 9.258460 54.375952 0.728878 - H31 11.698822 54.481514 1.155903 - H41 13.073937 52.423040 1.007670 - H51 12.008861 50.258888 0.431434 - H61 9.568670 50.153209 0.003430 - C1 66.932796 21.257229 38.653554 - C2 65.671701 21.354775 39.253533 - C3 65.292769 22.538601 39.897627 - C4 66.174933 23.624881 39.941743 - C5 67.436132 23.526891 39.342653 - C6 67.815064 22.343065 38.698559 - H11 67.225137 20.344031 38.157148 - H21 64.990759 20.516998 39.219045 - H31 64.319486 22.614023 40.359546 - H41 65.882696 24.537635 40.439038 - H51 68.117074 24.364668 39.377141 - H61 68.788243 22.268088 38.235751 - C1 56.996012 45.094167 30.891291 - C2 55.694758 44.696120 31.220152 - C3 55.457409 43.399022 31.690357 - C4 56.521314 42.499971 31.831703 - C5 57.822146 42.897773 31.501969 - C6 58.059495 44.194871 31.031764 - H11 57.178943 46.094452 30.528277 - H21 54.873933 45.389830 31.111739 - H31 54.453653 43.092447 31.944959 - H41 56.337961 41.499441 32.193844 - H51 58.642971 42.204063 31.610382 - H61 59.063673 44.501691 30.778035 - C1 30.163329 42.787509 40.137740 - C2 29.029731 41.971827 40.235045 - C3 28.507030 41.360380 39.089267 - C4 29.117928 41.564615 37.846184 - C5 30.250754 42.380931 37.748886 - C6 30.773454 42.992379 38.894664 - H11 30.566183 43.259376 41.021405 - H21 28.558674 41.813670 41.194124 - H31 27.633120 40.730356 39.164680 - H41 28.714302 41.093382 36.962526 - H51 30.721811 42.539088 36.789807 - H61 31.648137 43.621768 38.819243 - C1 60.038843 37.153238 37.547719 - C2 61.411651 36.930816 37.387166 - C3 62.111247 36.165009 38.327377 - C4 61.438034 35.621624 39.428141 - C5 60.065663 35.844872 39.589050 - C6 59.366068 36.610679 38.648839 - H11 59.499413 37.744207 36.822747 - H21 61.931055 37.349463 36.537640 - H31 63.170080 35.992687 38.202823 - H41 61.977901 35.031481 40.153469 - H51 59.546260 35.426225 40.438576 - H61 58.306797 36.782175 38.773038 - C1 16.113322 66.338301 69.374060 - C2 15.794153 65.481714 70.434362 - C3 16.162212 64.132140 70.378938 - C4 16.849439 63.639152 69.263211 - C5 17.167655 64.495481 68.202752 - C6 16.799596 65.845055 68.258176 - H11 15.829080 67.379072 69.416696 - H21 15.264496 65.862051 71.295494 - H31 15.916796 63.471706 71.197433 - H41 17.132728 62.598123 69.220418 - H51 17.697312 64.115144 67.341620 - H61 17.045965 66.505748 67.439837 - C1 59.655522 24.584875 62.095327 - C2 58.355286 25.085386 61.958489 - C3 57.413236 24.872785 62.972015 - C4 57.771423 24.159672 64.122378 - C5 59.071186 23.658492 64.258643 - C6 60.013235 23.871093 63.245117 - H11 60.381923 24.748543 61.313427 - H21 58.078970 25.636109 61.071305 - H31 56.410519 25.259839 62.866730 - H41 57.044548 23.995335 64.903705 - H51 59.347501 23.107769 65.145827 - H61 61.016426 23.484708 63.350975 - C1 71.212557 32.005289 0.620171 - C2 70.396530 32.816293 1.417807 - C3 70.967442 33.818470 2.211275 - C4 72.354381 34.009644 2.207107 - C5 73.170231 33.198097 1.410292 - C6 72.599319 32.195920 0.616824 - H11 70.772209 31.232115 0.008526 - H21 69.326421 32.669325 1.420658 - H31 70.337681 34.444676 2.825771 - H41 72.794552 34.782275 2.819573 - H51 74.240340 33.345065 1.407442 - H61 73.229257 31.570257 0.001507 - C1 8.624146 73.812144 10.554632 - C2 8.080690 74.279667 11.757100 - C3 7.545376 73.375003 12.681716 - C4 7.553518 72.002817 12.403863 - C5 8.096049 71.535592 11.201160 - C6 8.631363 72.440256 10.276544 - H11 9.036640 74.509958 9.841387 - H21 8.074895 75.338240 11.971877 - H31 7.127087 73.735762 13.609737 - H41 7.140099 71.305301 13.116872 - H51 8.101844 70.477019 10.986383 - H61 9.050576 72.079198 9.348758 - C1 36.806818 31.727776 9.493526 - C2 37.795638 30.773030 9.227924 - C3 39.147463 31.134056 9.273983 - C4 39.510467 32.449830 9.585644 - C5 38.521698 33.404531 9.850248 - C6 37.169873 33.043504 9.804189 - H11 35.764221 31.449360 9.457603 - H21 37.515749 29.757711 8.988065 - H31 39.910170 30.397155 9.070048 - H41 40.553115 32.728201 9.620569 - H51 38.801586 34.419849 10.090107 - H61 36.407114 33.780451 10.009122 - C1 63.520468 49.012220 6.218200 - C2 64.612494 49.704778 5.681830 - C3 65.233204 50.716104 6.424683 - C4 64.761888 51.034870 7.703907 - C5 63.669458 50.343005 8.239680 - C6 63.048748 49.331680 7.496827 - H11 63.041541 48.232507 5.645059 - H21 64.976618 49.458539 4.695158 - H31 66.076255 51.249577 6.011153 - H41 65.240411 51.815277 8.276451 - H51 63.305334 50.589245 9.226352 - H61 62.206101 48.797513 7.910954 - C1 47.823860 21.905371 53.771242 - C2 46.892511 21.209225 54.550870 - C3 47.307968 20.130754 55.340927 - C4 48.654773 19.748431 55.351355 - C5 49.585684 20.443939 54.571093 - C6 49.170227 21.522409 53.781037 - H11 47.503302 22.736892 53.161627 - H21 45.853512 21.504463 54.543402 - H31 46.589526 19.594472 55.943073 - H41 48.974893 18.916271 55.960336 - H51 50.624683 20.148700 54.578561 - H61 49.889107 22.059330 53.179523 - C1 17.235036 72.436523 15.575068 - C2 17.581447 73.738120 15.956768 - C3 16.580409 74.686906 16.196808 - C4 15.232959 74.334095 16.055147 - C5 14.886777 73.032963 15.672591 - C6 15.887815 72.084177 15.432552 - H11 18.007154 71.704923 15.389571 - H21 18.620955 74.010294 16.066700 - H31 16.847799 75.690680 16.492236 - H41 14.461070 75.066160 16.239788 - H51 13.847269 72.760789 15.562660 - H61 15.620196 71.079938 15.137979 - C1 24.880710 61.374869 50.969120 - C2 25.787292 62.186963 51.660832 - C3 26.027592 61.965682 53.022148 - C4 25.361311 60.932307 53.691753 - C5 24.454211 60.121037 53.000271 - C6 24.213911 60.342318 51.638955 - H11 24.695130 61.545837 49.919290 - H21 26.301870 62.983868 51.144216 - H31 26.727750 62.591620 53.555363 - H41 25.546373 60.762164 54.741814 - H51 23.939633 59.324132 53.516888 - H61 23.514271 59.715557 51.105511 - C1 46.278175 63.259182 9.530068 - C2 46.578877 61.913026 9.769433 - C3 45.859811 61.195906 10.733059 - C4 44.840044 61.824941 11.457319 - C5 44.540133 63.171115 11.218566 - C6 45.259199 63.888235 10.254940 - H11 46.833060 63.812315 8.787128 - H21 47.365197 61.427416 9.210305 - H31 46.091246 60.157162 10.916870 - H41 44.285950 61.271826 12.200871 - H51 43.753813 63.656725 11.777694 - H61 45.026973 64.926960 10.070517 - C1 20.921143 60.305485 45.129755 - C2 20.784913 61.282945 46.122661 - C3 21.915176 61.752406 46.802368 - C4 23.181670 61.244405 46.489170 - C5 23.317623 60.266441 45.497082 - C6 22.187359 59.796981 44.817375 - H11 20.049333 59.943171 44.605837 - H21 19.807939 61.675413 46.363977 - H31 21.810013 62.507186 47.567603 - H41 24.053203 61.606216 47.013906 - H51 24.294596 59.873974 45.255766 - H61 22.292799 59.042703 44.051321 - C1 71.580467 26.488640 15.594849 - C2 72.407909 25.474092 16.090715 - C3 73.756825 25.738287 16.356267 - C4 74.278299 27.017030 16.125954 - C5 73.451125 28.031049 15.629283 - C6 72.102209 27.766854 15.363730 - H11 70.540210 26.284707 15.389692 - H21 72.005583 24.487646 16.269035 - H31 74.394756 24.955775 16.739745 - H41 75.318824 27.220435 16.330306 - H51 73.853451 29.017496 15.450962 - H61 71.464011 28.549896 14.981058 - C1 19.039140 31.035984 3.557097 - C2 17.939580 30.324050 4.051027 - C3 16.641714 30.802153 3.834570 - C4 16.443410 31.992191 3.124183 - C5 17.542903 32.704392 2.631214 - C6 18.840769 32.226288 2.847671 - H11 20.040120 30.667392 3.724414 - H21 18.092386 29.405588 4.598584 - H31 15.793542 30.252283 4.214810 - H41 15.442363 32.361049 2.957827 - H51 17.390097 33.622854 2.083657 - H61 19.689009 32.775892 2.466470 - C1 51.314302 58.008105 52.781792 - C2 52.658611 58.135407 53.151225 - C3 53.327614 57.056209 53.740850 - C4 52.652308 55.849709 53.961042 - C5 51.307980 55.722871 53.592495 - C6 50.638977 56.802070 53.002870 - H11 50.798279 58.840609 52.327403 - H21 53.179920 59.065970 52.980844 - H31 54.364947 57.154267 54.024858 - H41 53.168312 55.017669 54.416317 - H51 50.786670 54.792308 53.762876 - H61 49.601664 56.703546 52.717976 - C1 40.219865 49.776697 54.622184 - C2 41.093198 48.778491 54.174160 - C3 40.843267 47.437306 54.488245 - C4 39.720005 47.094328 55.250354 - C5 38.847428 48.092541 55.699034 - C6 39.097358 49.433726 55.384949 - H11 40.412897 50.811113 54.380240 - H21 41.959510 49.042889 53.585656 - H31 41.516548 46.667289 54.141685 - H41 39.527728 46.059920 55.492954 - H51 37.981115 47.828143 56.287538 - H61 38.423322 50.203736 55.730853 - C1 60.916098 56.467350 21.750696 - C2 60.257349 55.258508 21.496529 - C3 60.987740 54.066897 21.416011 - C4 62.376881 54.084129 21.589662 - C5 63.035501 55.292953 21.842838 - C6 62.305110 56.484563 21.923355 - H11 60.352767 57.386407 21.812395 - H21 59.185543 55.244969 21.363146 - H31 60.479266 53.134302 21.220930 - H41 62.940084 53.165054 21.526972 - H51 64.107307 55.306492 21.976221 - H61 62.813713 57.417177 22.119428 - C1 70.916535 4.466493 43.021271 - C2 70.479201 3.242111 43.540383 - C3 69.158094 2.826792 43.335256 - C4 68.274321 3.635857 42.611016 - C5 68.711441 4.860428 42.092862 - C6 70.032548 5.275747 42.297989 - H11 71.935352 4.786931 43.179847 - H21 71.161097 2.617519 44.098635 - H31 68.821173 1.881763 43.734931 - H41 67.255290 3.315608 42.453397 - H51 68.029545 5.485020 41.534610 - H61 70.369683 6.220587 41.897356 - C1 11.773565 28.153065 55.259044 - C2 10.524010 28.379085 54.669654 - C3 9.455619 28.838975 55.448713 - C4 9.636782 29.072846 56.817160 - C5 10.885908 28.845924 57.406503 - C6 11.954300 28.386033 56.627445 - H11 12.597422 27.797998 54.658210 - H21 10.384254 28.199284 53.613775 - H31 8.492005 29.014242 54.993667 - H41 8.812497 29.427011 57.417947 - H51 11.025665 29.025724 58.462382 - H61 12.918342 28.211669 57.082537 - C1 10.597526 38.286228 43.875867 - C2 10.788329 39.663163 44.041678 - C3 11.877356 40.134369 44.784562 - C4 12.775579 39.228639 45.361635 - C5 12.584161 37.851959 45.196570 - C6 11.495135 37.380754 44.453686 - H11 9.757366 37.922866 43.303229 - H21 10.095773 40.362077 43.596004 - H31 12.024959 41.196645 44.911526 - H41 13.615125 39.592257 45.935020 - H51 13.276718 37.153045 45.642244 - H61 11.348146 36.318222 44.325976 - C1 53.454123 48.616581 60.007947 - C2 52.325376 48.994272 59.270971 - C3 51.231211 48.126507 59.172595 - C4 51.265793 46.881052 59.811195 - C5 52.394775 46.503163 60.547219 - C6 53.488940 47.370928 60.645595 - H11 54.298128 49.285736 60.083455 - H21 52.298303 49.955374 58.778742 - H31 50.360133 48.418455 58.604858 - H41 50.422024 46.211698 59.734735 - H51 52.421849 45.542060 61.039449 - H61 54.359782 47.079178 61.214284 - C1 9.690336 53.313935 5.186417 - C2 8.908390 52.174901 5.412277 - C3 9.327412 50.930676 4.926256 - C4 10.528380 50.825486 4.214376 - C5 11.309618 51.964551 3.987810 - C6 10.890596 53.208776 4.473831 - H11 9.366909 54.273587 5.560953 - H21 7.982114 52.255796 5.962014 - H31 8.724563 50.051919 5.101457 - H41 10.851098 49.865865 3.839134 - H51 12.235893 51.883656 3.438073 - H61 11.494153 54.087502 4.299335 - C1 66.918703 24.841404 22.095118 - C2 68.210298 24.321345 21.949610 - C3 68.438491 22.952476 22.134044 - C4 67.375089 22.103665 22.463985 - C5 66.083946 22.623912 22.610365 - C6 65.855753 23.992781 22.425931 - H11 66.742845 25.897226 21.953243 - H21 69.030713 24.975987 21.694456 - H31 69.434763 22.551296 22.020765 - H41 67.551398 21.048031 22.606733 - H51 65.263530 21.969270 22.865520 - H61 64.859028 24.393774 22.538339 - C1 24.687387 3.999210 33.351374 - C2 25.679135 3.054676 33.641447 - C3 25.351833 1.695341 33.711954 - C4 24.032782 1.280539 33.492388 - C5 23.041128 2.225097 33.203311 - C6 23.368430 3.584432 33.132804 - H11 24.939813 5.047629 33.297396 - H21 26.696959 3.374488 33.810259 - H31 26.117231 0.966734 33.934744 - H41 23.780451 0.232144 33.547362 - H51 22.023305 1.905285 33.034499 - H61 22.602939 4.313015 32.909018 - C1 12.646554 54.969645 39.444305 - C2 12.383384 54.088858 38.388461 - C3 11.079683 53.956637 37.895741 - C4 10.039153 54.705203 38.458864 - C5 10.302246 55.585090 39.515138 - C6 11.605947 55.717312 40.007858 - H11 13.651995 55.071284 39.824530 - H21 13.186168 53.511723 37.953496 - H31 10.877026 53.277864 37.080551 - H41 9.033635 54.602665 38.079069 - H51 9.499462 56.162225 39.950103 - H61 11.808680 56.396984 40.822618 - C1 41.011583 51.293190 13.956194 - C2 41.427210 52.578750 13.589530 - C3 42.790323 52.897717 13.580829 - C4 43.737808 51.931126 13.938791 - C5 43.322061 50.646119 14.306279 - C6 41.958949 50.327151 14.314980 - H11 39.960234 51.047366 13.963261 - H21 40.696373 53.324407 13.312741 - H31 43.110834 53.889199 13.296973 - H41 44.789038 52.177503 13.932548 - H51 44.052899 49.900462 14.583068 - H61 41.638557 49.335117 14.598012 - C1 38.844262 51.681866 6.069330 - C2 37.453212 51.559017 5.970638 - C3 36.845142 50.313008 6.164557 - C4 37.628121 49.189849 6.457169 - C5 39.018988 49.312630 6.554881 - C6 39.627058 50.558638 6.360961 - H11 39.313210 52.642810 5.919370 - H21 36.848952 52.425575 5.745499 - H31 35.771933 50.218623 6.089379 - H41 37.158990 48.228836 6.606148 - H51 39.623248 48.446071 6.780019 - H61 40.700449 50.653093 6.437121 - C1 60.144991 4.762001 68.688396 - C2 61.030161 3.975674 69.435399 - C3 62.261355 4.502835 69.843020 - C4 62.607379 5.816323 69.503636 - C5 61.722681 6.602083 68.755957 - C6 60.491487 6.074922 68.348337 - H11 59.195608 4.355234 68.373714 - H21 60.763077 2.962494 69.697839 - H31 62.943655 3.896423 70.420141 - H41 63.557235 6.222523 69.817643 - H51 61.989765 7.615263 68.493518 - H61 59.808716 6.681901 67.771891 - C1 67.720680 57.652624 75.985954 - C2 66.551046 56.928643 76.246067 - C3 65.315953 57.586320 76.289617 - C4 65.250494 58.967978 76.073053 - C5 66.420104 59.691859 75.813935 - C6 67.655197 59.034182 75.770386 - H11 68.673268 57.145388 75.952768 - H21 66.601317 55.862578 76.412557 - H31 64.413635 57.027491 76.489294 - H41 64.297882 59.475115 76.107235 - H51 66.369833 60.757924 75.647445 - H61 68.557538 59.593111 75.569714 - C1 30.565599 21.955565 43.172259 - C2 31.728426 22.199158 43.912763 - C3 31.712790 23.137168 44.951889 - C4 30.534327 23.831584 45.250512 - C5 29.372032 23.588626 44.509448 - C6 29.387668 22.650616 43.470322 - H11 30.577830 21.232390 42.370584 - H21 32.637534 21.663040 43.682890 - H31 32.609667 23.324225 45.523692 - H41 30.522628 24.555395 46.051627 - H51 28.462924 24.124744 44.739321 - H61 28.490259 22.462924 42.899079 - C1 70.849628 9.943158 71.703177 - C2 69.472444 10.185485 71.770203 - C3 68.999477 11.490560 71.951783 - C4 69.903693 12.553309 72.066336 - C5 71.280624 12.310764 72.000253 - C6 71.753592 11.005689 71.818673 - H11 71.214351 8.936536 71.563523 - H21 68.774696 9.365746 71.681223 - H31 67.937006 11.677444 72.002456 - H41 69.538718 13.559713 72.206933 - H51 71.978372 13.130502 72.089233 - H61 72.816315 10.819022 71.767057 - C1 33.310724 7.105224 60.668848 - C2 33.237237 5.962928 59.862865 - C3 32.835607 6.074041 58.526363 - C4 32.507465 7.327451 57.995844 - C5 32.580071 8.469331 58.802052 - C6 32.981701 8.358218 60.138554 - H11 33.620115 7.019404 61.699735 - H21 33.490963 4.995926 60.271853 - H31 32.779943 5.192859 57.904465 - H41 32.197193 7.412854 56.965182 - H51 32.326345 9.436333 58.393063 - H61 33.038246 9.239816 60.760227 - C1 39.202136 56.013163 37.501632 - C2 39.760222 55.912961 36.221652 - C3 41.149533 55.834762 36.068057 - C4 41.980758 55.856765 37.194443 - C5 41.422691 55.957906 38.474078 - C6 40.033380 56.036105 38.627673 - H11 38.130633 56.073865 37.620000 - H21 39.119021 55.895353 35.352576 - H31 41.579835 55.756452 35.080613 - H41 43.052280 55.797001 37.075729 - H51 42.063892 55.975513 39.343154 - H61 39.603059 56.113476 39.615462 - C1 23.950648 52.847805 57.211048 - C2 25.019617 53.648837 57.629980 - C3 26.280374 53.497865 57.040412 - C4 26.472162 52.545861 56.031913 - C5 25.403533 51.744388 55.613812 - C6 24.142776 51.895360 56.203380 - H11 22.978402 52.964025 57.666071 - H21 24.871654 54.383783 58.407605 - H31 27.104656 54.116592 57.363014 - H41 27.444748 52.429200 55.577720 - H51 25.551496 51.009441 54.836186 - H61 23.318153 51.277074 55.879947 - C1 5.476256 78.998547 55.689914 - C2 4.173748 79.037640 55.178253 - C3 3.409783 77.866022 55.118602 - C4 3.948326 76.655310 55.570612 - C5 5.250947 76.616187 56.081279 - C6 6.014912 77.787806 56.140930 - H11 6.065555 79.902129 55.735529 - H21 3.757902 79.971756 54.830057 - H31 2.404638 77.896555 54.724790 - H41 3.359140 75.751698 55.524003 - H51 5.666793 75.682071 56.429475 - H61 7.019944 77.757301 56.535735 - C1 59.602767 40.143603 28.911443 - C2 60.052988 39.016109 28.214371 - C3 61.374128 38.958779 27.754814 - C4 62.245047 40.028943 27.992329 - C5 61.794511 41.156573 28.688462 - C6 60.473370 41.213903 29.148019 - H11 58.583706 40.187921 29.265511 - H21 59.381357 38.190129 28.031588 - H31 61.721559 38.088481 27.217962 - H41 63.263793 39.984761 27.637321 - H51 62.466141 41.982553 28.871245 - H61 60.126255 42.084065 29.685810 - C1 51.373050 52.562388 35.774344 - C2 50.354835 53.510625 35.929058 - C3 49.224785 53.465079 35.103950 - C4 49.112950 52.471296 34.124128 - C5 50.131487 51.523865 33.968918 - C6 51.261537 51.569411 34.794026 - H11 52.244762 52.597809 36.410487 - H21 50.440692 54.277024 36.685366 - H31 48.438930 54.196057 35.224115 - H41 48.241561 52.436681 33.487489 - H51 50.045630 50.757466 33.212610 - H61 52.047069 50.837627 34.674356 - C1 68.196005 39.525804 19.218613 - C2 68.638679 38.208864 19.046685 - C3 67.711250 37.178875 18.849485 - C4 66.341146 37.465825 18.824213 - C5 65.898641 38.782429 18.997069 - C6 66.826070 39.812418 19.194269 - H11 68.911325 40.320085 19.371092 - H21 69.695725 37.987415 19.065542 - H31 68.052976 36.163145 18.715864 - H41 65.625996 36.671208 18.672662 - H51 64.841595 39.003877 18.978211 - H61 66.484175 40.828484 19.326963 - C1 5.451105 13.202297 22.159646 - C2 4.500080 14.223633 22.048856 - C3 4.522765 15.084333 20.944967 - C4 5.496476 14.923697 19.951868 - C5 6.447851 13.903100 20.063234 - C6 6.425165 13.042400 21.167123 - H11 5.433793 12.538756 23.011249 - H21 3.748414 14.347302 22.814653 - H31 3.788412 15.871543 20.859161 - H41 5.514138 15.587977 19.100841 - H51 7.199517 13.779431 19.297437 - H61 7.159170 12.254451 21.252352 - C1 14.790888 71.751187 48.536374 - C2 13.891702 72.806735 48.729074 - C3 14.332730 74.130817 48.618661 - C4 15.672945 74.399351 48.315548 - C5 16.572072 73.343911 48.123841 - C6 16.131043 72.019829 48.234254 - H11 14.450763 70.730007 48.621931 - H21 12.857548 72.599709 48.962327 - H31 13.638701 74.944971 48.766357 - H41 16.013010 75.420640 48.230984 - H51 17.606226 73.550938 47.890588 - H61 16.825132 71.205567 48.085566 - C1 46.152357 28.115253 21.675058 - C2 46.223848 28.576305 22.994971 - C3 45.501860 29.712408 23.379543 - C4 44.708382 30.387458 22.444202 - C5 44.637738 29.926936 21.124329 - C6 45.359726 28.790834 20.739757 - H11 46.709528 27.239249 21.378424 - H21 46.835496 28.055243 23.716858 - H31 45.556338 30.067349 24.398064 - H41 44.152058 31.263992 22.740877 - H51 44.026089 30.447998 20.402442 - H61 45.304401 28.435361 19.721195 - C1 48.095759 29.013510 71.194289 - C2 46.765521 28.828261 70.799319 - C3 46.147562 27.585537 70.982767 - C4 46.859841 26.528061 71.561185 - C5 48.190125 26.713135 71.955171 - C6 48.808084 27.955860 71.771723 - H11 48.572426 29.971880 71.052417 - H21 46.215672 29.644199 70.353615 - H31 45.121045 27.443104 70.678935 - H41 46.383220 25.569516 71.702074 - H51 48.739974 25.897197 72.400876 - H61 49.834554 28.098467 72.076539 - C1 70.028489 21.531330 25.105786 - C2 70.489360 22.807327 24.760413 - C3 71.231217 22.989706 23.587265 - C4 71.512204 21.896089 22.759489 - C5 71.052165 20.620219 23.105402 - C6 70.310308 20.437840 24.278551 - H11 69.456667 21.390672 26.010799 - H21 70.272129 23.651262 25.398633 - H31 71.585808 23.974299 23.320472 - H41 72.084858 22.036873 21.855016 - H51 71.269396 19.776284 22.467182 - H61 69.954885 19.453120 24.544803 - C1 5.413008 26.087021 70.106312 - C2 5.139400 27.332533 69.528654 - C3 4.217057 28.196142 70.131443 - C4 3.568321 27.814238 71.311890 - C5 3.841267 26.568533 71.888824 - C6 4.763610 25.704924 71.286035 - H11 6.124091 25.420843 69.641143 - H21 5.640286 27.627569 68.618265 - H31 4.006860 29.157356 69.686222 - H41 2.856577 28.480223 71.776334 - H51 3.340382 26.273496 72.799213 - H61 4.974469 24.743903 71.731980 - C1 29.724857 76.927574 76.791810 - C2 30.857152 77.368786 76.096762 - C3 32.079333 77.506428 76.765507 - C4 32.169219 77.202858 78.129300 - C5 31.036834 76.762642 78.824317 - C6 29.814653 76.625000 78.155572 - H11 28.782182 76.821813 76.276066 - H21 30.788101 77.602441 75.044442 - H31 32.952957 77.845844 76.228931 - H41 33.111804 77.309615 78.645014 - H51 31.105885 76.528987 79.876637 - H61 28.941118 76.284589 78.692179 - C1 77.982605 41.849060 64.494783 - C2 77.055397 42.890307 64.368522 - C3 76.456807 43.436673 65.510040 - C4 76.785424 42.941792 66.777821 - C5 77.711770 41.900094 66.903852 - C6 78.310360 41.353728 65.762333 - H11 78.443942 41.427454 63.614312 - H21 76.802227 43.272632 63.390527 - H31 75.742301 44.240605 65.412517 - H41 76.323225 43.362948 67.658062 - H51 77.964940 41.517769 67.881847 - H61 79.025729 40.550247 65.860087 - C1 71.774785 45.180997 58.369056 - C2 71.803605 45.880803 57.156913 - C3 72.999165 46.454646 56.708325 - C4 74.165905 46.328682 57.471879 - C5 74.136736 45.629786 58.684244 - C6 72.941176 45.055944 59.132832 - H11 70.852579 44.738776 58.715165 - H21 70.903675 45.977542 56.567414 - H31 73.021441 46.993606 55.772716 - H41 75.087762 46.771814 57.125991 - H51 75.036666 45.533047 59.273743 - H61 72.919248 44.516073 60.068219 - C1 27.304060 68.165394 31.744005 - C2 27.951729 67.348336 30.809772 - C3 27.670581 67.486454 29.445305 - C4 26.741765 68.441631 29.015071 - C5 26.093585 69.257830 29.949317 - C6 26.374733 69.119712 31.313785 - H11 27.520654 68.058551 32.796377 - H21 28.668799 66.611784 31.141500 - H31 28.171058 66.856746 28.724661 - H41 26.524660 68.547615 27.962713 - H51 25.376515 69.994381 29.617590 - H61 25.874767 69.750279 32.034415 - C1 33.206213 41.080710 58.354796 - C2 33.967933 42.208486 58.683059 - C3 34.598931 42.288068 59.930215 - C4 34.468209 41.239875 60.849109 - C5 33.705822 40.112781 60.521147 - C6 33.074824 40.033199 59.273991 - H11 32.719257 41.019569 57.393054 - H21 34.069384 43.016983 57.973988 - H31 35.187338 43.157707 60.182887 - H41 34.954499 41.301698 61.811152 - H51 33.604371 39.304284 61.230218 - H61 32.487084 39.162879 59.021019 - C1 56.551491 54.162130 64.972376 - C2 56.324388 55.490218 64.592300 - C3 55.316701 56.234488 65.217216 - C4 54.536117 55.650670 66.222209 - C5 54.762656 54.322520 66.601461 - C6 55.770343 53.578250 65.976544 - H11 57.328432 53.588041 64.490093 - H21 56.926943 55.940966 63.817385 - H31 55.142315 57.259326 64.924584 - H41 53.758612 56.224698 66.703668 - H51 54.160101 53.871772 67.376376 - H61 55.945293 52.553474 66.270000 - C1 5.704075 11.655231 53.032838 - C2 5.200345 12.950577 52.864953 - C3 5.675023 13.995469 53.666684 - C4 6.653431 13.745015 54.636300 - C5 7.156300 12.449676 54.804693 - C6 6.681621 11.404784 54.002962 - H11 5.337650 10.849321 52.414730 - H21 4.445938 13.144077 52.116509 - H31 5.287041 14.994878 53.536347 - H41 7.018995 14.550932 55.254916 - H51 7.910707 12.256176 55.553137 - H61 7.070465 10.405367 54.132790 - C1 65.712730 19.873042 17.722943 - C2 65.850013 18.549110 17.289114 - C3 67.090350 18.087116 16.833026 - C4 68.193404 18.949056 16.810766 - C5 68.055782 20.272990 17.243654 - C6 66.815445 20.734983 17.699743 - H11 64.755990 20.229403 18.074325 - H21 64.999234 17.883824 17.306809 - H31 67.196312 17.065470 16.499339 - H41 69.149805 18.592696 16.458444 - H51 68.906560 20.938275 17.225960 - H61 66.709822 21.756628 18.034371 - C1 74.903687 60.737457 7.817129 - C2 75.759724 61.799952 8.130427 - C3 75.330399 63.120510 7.952389 - C4 74.045037 63.378573 7.461053 - C5 73.189596 62.316170 7.146958 - C6 73.618921 60.995612 7.324996 - H11 75.235009 59.718988 7.954096 - H21 76.751199 61.601016 8.510088 - H31 75.990552 63.940043 8.195083 - H41 73.714311 64.397134 7.323289 - H51 72.198121 62.515106 6.767298 - H61 72.958171 60.175987 7.083100 - C1 78.292946 51.499946 29.356971 - C2 77.083814 52.090102 28.970231 - C3 75.966279 51.288746 28.707865 - C4 76.057877 49.897234 28.832239 - C5 77.267109 49.307250 29.217998 - C6 78.384643 50.108606 29.480364 - H11 79.154921 52.118029 29.558928 - H21 77.012823 53.163694 28.874831 - H31 75.033313 51.744256 28.410508 - H41 75.196002 49.279324 28.629301 - H51 77.338100 48.233658 29.313399 - H61 79.317509 49.652925 29.778702 - C1 11.056140 41.581516 19.811073 - C2 11.654407 42.639187 20.506243 - C3 13.029575 42.869818 20.381292 - C4 13.806476 42.042780 19.561173 - C5 13.208357 40.984758 18.866927 - C6 11.833189 40.754126 18.991877 - H11 9.995596 41.403456 19.907793 - H21 11.055043 43.277716 21.138527 - H31 13.490756 43.686409 20.916857 - H41 14.867168 42.220489 19.465377 - H51 13.807721 40.346228 18.234643 - H61 11.371860 39.937887 18.455389 - C1 12.902255 29.081108 73.842898 - C2 13.907721 28.275198 74.390073 - C3 13.627495 26.949948 74.743734 - C4 12.341804 26.430607 74.550221 - C5 11.336367 27.236764 74.004015 - C6 11.616592 28.562014 73.650353 - H11 13.118345 30.103325 73.570519 - H21 14.899852 28.675548 74.538857 - H31 14.403536 26.328081 75.164898 - H41 12.125742 25.408637 74.823569 - H51 10.344235 26.836414 73.855231 - H61 10.840523 29.183634 73.228221 - C1 10.051219 66.221031 78.241910 - C2 8.866628 65.896353 78.913610 - C3 8.079727 66.909459 79.474228 - C4 8.477416 68.247244 79.363147 - C5 9.662298 68.571649 78.692364 - C6 10.449200 67.558542 78.131746 - H11 10.658276 65.439586 77.809892 - H21 8.559362 64.864335 78.998857 - H31 7.165404 66.658886 79.991493 - H41 7.870651 69.028415 79.796082 - H51 9.969564 69.603667 78.607117 - H61 11.363231 67.809389 77.613564 - C1 28.473744 73.698924 64.142937 - C2 28.764124 74.142752 65.438524 - C3 29.182323 75.462096 65.649078 - C4 29.310142 76.337612 64.564044 - C5 29.020693 75.893465 63.268634 - C6 28.602494 74.574121 63.058080 - H11 28.151587 72.681248 63.980570 - H21 28.664965 73.467576 66.275809 - H31 29.405321 75.804596 66.648729 - H41 29.633231 77.354970 64.726588 - H51 29.119853 76.568642 62.431349 - H61 28.378565 74.231939 62.058252 - C1 5.867596 69.153092 37.428669 - C2 7.094524 69.086131 38.099501 - C3 7.174399 69.446455 39.449937 - C4 6.027347 69.873740 40.129541 - C5 4.800894 69.941546 39.458462 - C6 4.721018 69.581222 38.108026 - H11 5.806138 68.875549 36.387033 - H21 7.979448 68.755907 37.575476 - H31 8.120782 69.393775 39.967549 - H41 6.089279 70.152128 41.170930 - H51 3.915969 70.271769 39.982486 - H61 3.774161 69.633057 37.590662 - C1 46.904425 66.806742 35.648845 - C2 48.187212 67.248017 35.303034 - C3 48.534079 68.593577 35.473449 - C4 47.598160 69.497862 35.989673 - C5 46.315339 69.056727 36.334494 - C6 45.968471 67.711166 36.164080 - H11 46.636840 65.769035 35.517021 - H21 48.909587 66.550346 34.905328 - H31 49.524039 68.933613 35.207566 - H41 47.865710 70.535709 36.120508 - H51 45.592964 69.754398 36.732201 - H61 44.978546 67.370991 36.430952 - C1 61.912769 62.277308 26.345194 - C2 62.918880 61.336815 26.596318 - C3 62.872486 60.080780 25.979783 - C4 61.819982 59.765239 25.112123 - C5 60.813616 60.705310 24.861868 - C6 60.860009 61.961345 25.478403 - H11 61.948402 63.245873 26.821037 - H21 63.731287 61.580337 27.265221 - H31 63.649261 59.355738 26.172842 - H41 61.784094 58.796252 24.637149 - H51 60.001208 60.461788 24.192965 - H61 60.083490 62.686810 25.284474 - C1 26.833024 62.362063 37.465391 - C2 25.964750 61.309971 37.150663 - C3 25.149337 60.754526 38.143877 - C4 25.202198 61.251173 39.451819 - C5 26.071044 62.302446 39.766566 - C6 26.886457 62.857891 38.773352 - H11 27.462173 62.790148 36.699409 - H21 25.923410 60.927109 36.141481 - H31 24.478848 59.943579 37.900677 - H41 24.573621 60.822269 40.217820 - H51 26.112384 62.685308 40.775748 - H61 27.556374 63.669657 39.016533 - C1 18.099966 43.917223 15.683530 - C2 19.041514 43.082154 15.070345 - C3 18.661435 41.813460 14.616641 - C4 17.339807 41.379836 14.776121 - C5 16.398756 42.214481 15.390063 - C6 16.778835 43.483174 15.843767 - H11 18.393264 44.895545 16.033782 - H21 20.061053 43.416803 14.946680 - H31 19.387675 41.169787 14.142724 - H41 17.047006 40.401089 14.426626 - H51 15.379218 41.879832 15.513728 - H61 16.052098 44.127272 16.316928 - C1 71.064430 61.181145 65.793477 - C2 70.618434 62.048074 66.798152 - C3 71.175563 63.326870 66.917237 - C4 72.178687 63.738736 66.031646 - C5 72.625176 62.871521 65.027793 - C6 72.068047 61.592726 64.908708 - H11 70.634974 60.194737 65.701933 - H21 69.844088 61.730681 67.481080 - H31 70.830673 63.995884 67.691709 - H41 72.608636 64.724858 66.124012 - H51 73.399522 63.188914 64.344865 - H61 72.412444 60.923996 64.133414 - C1 49.657084 34.131784 37.753645 - C2 48.507813 33.356872 37.557326 - C3 48.535288 31.983410 37.827023 - C4 49.712033 31.384859 38.293040 - C5 50.861292 32.159572 38.488379 - C6 50.833817 33.533035 38.218682 - H11 49.635937 35.190999 37.545247 - H21 47.599695 33.818631 37.198381 - H31 47.648317 31.385953 37.676476 - H41 49.733168 30.325445 38.500458 - H51 51.769410 31.697813 38.847324 - H61 51.720800 34.130689 38.370209 - C1 33.132563 36.949848 68.635132 - C2 34.107766 37.638699 67.904163 - C3 34.331049 38.999725 68.144256 - C4 33.579130 39.671900 69.115318 - C5 32.603483 38.983280 69.845421 - C6 32.380200 37.622254 69.605328 - H11 32.960135 35.900242 68.449635 - H21 34.688382 37.120099 67.155377 - H31 35.084094 39.530730 67.580968 - H41 33.751114 40.721737 69.299949 - H51 32.022867 39.501880 70.594206 - H61 31.627599 37.091018 70.169482 - C1 70.691734 22.141298 2.920700 - C2 71.706663 22.580827 3.778944 - C3 71.378965 23.193985 4.994075 - C4 70.036338 23.367613 5.350962 - C5 69.021687 22.928971 4.492351 - C6 69.349385 22.315814 3.277220 - H11 70.944540 21.668757 1.983359 - H21 72.742560 22.446385 3.504020 - H31 72.162056 23.532083 5.656492 - H41 69.783810 23.841041 6.287936 - H51 67.985790 23.063414 4.767275 - H61 68.566015 21.976828 2.615170 - C1 10.560593 41.198222 39.085513 - C2 10.379742 39.902416 38.587486 - C3 9.108152 39.479420 38.182489 - C4 8.017412 40.352229 38.275520 - C5 8.198191 41.647456 38.774359 - C6 9.469782 42.070452 39.179356 - H11 11.541269 41.524267 39.398218 - H21 11.221278 39.229129 38.515077 - H31 8.969012 38.480088 37.797375 - H41 7.036665 40.025605 37.963627 - H51 7.356656 42.320743 38.846769 - H61 9.608993 43.070364 39.563658 - C1 72.964218 26.210510 36.263389 - C2 73.653236 25.031941 36.573356 - C3 73.367863 23.850881 35.877978 - C4 72.393471 23.848391 34.872633 - C5 71.703985 25.026593 34.563471 - C6 71.989358 26.207653 35.258849 - H11 73.184086 27.121284 36.800010 - H21 74.405450 25.033852 37.348541 - H31 73.900208 22.942018 36.116542 - H41 72.173135 22.937250 34.336816 - H51 70.951771 25.024683 33.788285 - H61 71.457481 27.116883 35.019480 - C1 64.689684 27.179347 73.964368 - C2 64.232768 26.112896 74.747797 - C3 63.699997 24.972389 74.135186 - C4 63.624143 24.898334 72.739147 - C5 64.080140 25.965053 71.956006 - C6 64.612910 27.105560 72.568616 - H11 65.100215 28.059102 74.436922 - H21 64.291792 26.169630 75.824847 - H31 63.348491 24.149368 74.739683 - H41 63.212692 24.018846 72.266880 - H51 64.021115 25.908319 70.878955 - H61 64.965336 27.928313 71.963832 - C1 16.098409 78.126963 4.353269 - C2 14.791467 77.711362 4.072147 - C3 14.293634 77.802305 2.766857 - C4 15.102743 78.308850 1.742689 - C5 16.409107 78.725222 2.024080 - C6 16.906940 78.634279 3.329370 - H11 16.482172 78.057160 5.360080 - H21 14.167323 77.319963 4.862078 - H31 13.285728 77.480709 2.549977 - H41 14.718403 78.379424 0.736147 - H51 17.033252 79.116622 1.234149 - H61 17.915425 78.955105 3.545981 - C1 35.880346 72.337949 59.110120 - C2 36.945107 71.442510 59.266082 - C3 37.969250 71.400033 58.312553 - C4 37.928632 72.252995 57.203062 - C5 36.863524 73.147561 57.046759 - C6 35.839381 73.190038 58.000288 - H11 35.090301 72.370384 59.845370 - H21 36.976896 70.784811 60.122331 - H31 38.791084 70.709899 58.433553 - H41 38.718329 72.219686 56.467471 - H51 36.831734 73.805260 56.190510 - H61 35.017894 73.881045 57.879630 - C1 37.157976 36.121675 39.559525 - C2 37.257214 37.491123 39.286367 - C3 38.483656 38.148416 39.440302 - C4 39.610861 37.436261 39.867395 - C5 39.511284 36.067264 40.141378 - C6 38.284841 35.409972 39.987443 - H11 36.211954 35.614877 39.441157 - H21 36.387795 38.040562 38.956261 - H31 38.560260 39.204653 39.228564 - H41 40.556544 37.943511 39.986588 - H51 40.380702 35.517826 40.471484 - H61 38.208577 34.353284 40.198356 - C1 69.819782 20.545611 68.281871 - C2 68.565738 20.042021 68.647413 - C3 67.447287 20.884010 68.650748 - C4 67.582880 22.229590 68.288542 - C5 68.836926 22.733188 67.924000 - C6 69.955378 21.891198 67.920664 - H11 70.682426 19.896261 68.279697 - H21 68.460858 19.003768 68.926289 - H31 66.479763 20.495107 68.931798 - H41 66.720239 22.878947 68.291716 - H51 68.941807 23.771441 67.645124 - H61 70.922899 22.280094 67.638614 - C1 51.397624 5.495732 64.781657 - C2 50.051775 5.186211 64.552012 - C3 49.102767 6.211735 64.464966 - C4 49.499610 7.546780 64.607566 - C5 50.845097 7.856050 64.838108 - C6 51.794104 6.830526 64.925153 - H11 52.129439 4.704719 64.849170 - H21 49.745553 4.156296 64.441361 - H31 48.064731 5.972833 64.286802 - H41 48.767432 8.337542 64.540950 - H51 51.151319 8.885965 64.948759 - H61 52.832503 7.069680 65.102420 - C1 38.299410 38.673992 61.327110 - C2 39.398513 37.906890 61.731311 - C3 39.330901 36.509272 61.686746 - C4 38.164186 35.878757 61.237979 - C5 37.065020 36.645826 60.834775 - C6 37.132631 38.043443 60.879341 - H11 38.351483 39.751903 61.361877 - H21 40.298931 38.393204 62.076980 - H31 40.179246 35.917675 61.997648 - H41 38.112049 34.800812 61.204210 - H51 36.164602 36.159511 60.489107 - H61 36.284350 38.635074 60.567441 - C1 63.267884 54.470577 59.640670 - C2 64.610448 54.451659 60.036921 - C3 65.029228 55.223116 61.127502 - C4 64.105445 56.013491 61.821833 - C5 62.763340 56.033046 61.424962 - C6 62.344560 55.261589 60.334380 - H11 62.945039 53.875865 58.799300 - H21 65.323151 53.841451 59.501719 - H31 66.064776 55.207620 61.433670 - H41 64.428748 56.608840 62.662582 - H51 62.050637 56.643254 61.960164 - H61 61.308553 55.276449 60.028833 - C1 64.286764 25.673678 10.015094 - C2 63.090309 26.390091 9.892222 - C3 61.863491 25.717645 9.943447 - C4 61.833128 24.328785 10.117544 - C5 63.029464 23.612504 10.239433 - C6 64.256282 24.284950 10.188208 - H11 65.232932 26.192319 9.975186 - H21 63.113559 27.461690 9.758517 - H31 60.940574 26.270602 9.849650 - H41 60.886841 23.810277 10.156469 - H51 63.006214 22.540905 10.373138 - H61 65.179319 23.731860 10.282989 - C1 39.769083 42.590974 68.610707 - C2 40.208900 43.683183 67.853416 - C3 40.134654 44.977117 68.382675 - C4 39.620592 45.178840 69.669225 - C5 39.180012 44.086842 70.425905 - C6 39.254258 42.792909 69.896646 - H11 39.826011 41.593087 68.202302 - H21 40.606100 43.527643 66.861055 - H31 40.474926 45.819464 67.798719 - H41 39.562901 46.176939 70.077019 - H51 38.782813 44.242382 71.418266 - H61 38.914749 41.950350 70.481213 - C1 66.966311 27.148334 44.417979 - C2 66.565872 27.868050 45.550017 - C3 66.613168 29.267193 45.542722 - C4 67.060902 29.946620 44.403391 - C5 67.462134 29.226885 43.271963 - C6 67.414839 27.827743 43.279257 - H11 66.930180 26.069226 44.423810 - H21 66.219835 27.344023 46.428877 - H31 66.303262 29.822274 46.415752 - H41 67.097826 31.025710 44.398169 - H51 67.808171 29.750912 42.393102 - H61 67.723951 27.272680 42.405618 - C1 38.237498 65.368405 36.308645 - C2 39.324526 64.690668 35.743938 - C3 40.631987 65.077640 36.061254 - C4 40.852420 66.142351 36.943277 - C5 39.765500 66.820489 37.507074 - C6 38.458039 66.433516 37.189758 - H11 37.229136 65.070151 36.063566 - H21 39.154617 63.868818 35.063912 - H31 41.470441 64.554044 35.626307 - H41 41.860890 66.441005 37.187446 - H51 39.935408 67.642339 38.187100 - H61 37.619478 66.956712 37.625615 - C1 7.318099 53.114999 27.391999 - C2 6.367327 52.861650 26.396158 - C3 5.156669 53.564609 26.389305 - C4 4.896783 54.520918 27.378293 - C5 5.847071 54.773448 28.374443 - C6 7.057729 54.070489 28.381296 - H11 8.251642 52.572523 27.397453 - H21 6.567948 52.124318 25.632722 - H31 4.423746 53.369754 25.620415 - H41 3.962756 55.062575 27.373148 - H51 5.646451 55.510780 29.137879 - H61 7.791135 54.266163 29.149877 - C1 5.462864 73.462177 21.913126 - C2 5.560445 74.751154 21.375662 - C3 4.486882 75.641866 21.493919 - C4 3.315737 75.243601 22.149639 - C5 3.217950 73.954512 22.686130 - C6 4.291513 73.063800 22.567873 - H11 6.290747 72.775128 21.821542 - H21 6.464161 75.058770 20.870280 - H31 4.562715 76.636530 21.080121 - H41 2.487648 75.930539 22.240251 - H51 2.314234 73.646897 23.191512 - H61 4.215886 72.069247 22.982644 - C1 45.851183 3.623096 46.192765 - C2 45.433219 4.266369 45.021716 - C3 45.484493 5.662620 44.933719 - C4 45.953732 6.415599 46.016771 - C5 46.370700 5.772372 47.187895 - C6 46.319426 4.376120 47.275892 - H11 45.811244 2.546247 46.260711 - H21 45.071752 3.685537 44.185823 - H31 45.162966 6.158637 44.029880 - H41 45.992675 7.492493 45.948900 - H51 46.732167 6.353204 48.023788 - H61 46.641949 3.880058 48.179656 - C1 73.527891 11.179236 52.962937 - C2 74.618123 10.772023 52.184848 - C3 75.357591 11.718915 51.466186 - C4 75.006826 13.073019 51.525613 - C5 73.916191 13.479904 52.302848 - C6 73.176723 12.533012 53.021510 - H11 72.957374 10.448839 53.516875 - H21 74.889238 9.727432 52.139390 - H31 76.199222 11.404720 50.866791 - H41 75.576940 13.803088 50.970821 - H51 73.645076 14.524495 52.348305 - H61 72.335494 12.847534 53.621760 - C1 37.323830 38.883603 13.693313 - C2 38.658498 38.860702 14.115201 - C3 39.424819 37.700763 13.950326 - C4 38.856473 36.563725 13.363564 - C5 37.521761 36.586450 12.942660 - C6 36.755439 37.746389 13.107535 - H11 36.732741 39.778119 13.820860 - H21 39.097301 39.738060 14.567348 - H31 40.454711 37.683604 14.274927 - H41 39.447517 35.669033 13.237000 - H51 37.082958 35.709092 12.490512 - H61 35.725592 37.763723 12.781950 - C1 23.555555 26.479036 40.921627 - C2 24.710725 26.568723 41.707367 - C3 25.730109 27.460780 41.353842 - C4 25.594324 28.263150 40.214575 - C5 24.439726 28.172699 39.428537 - C6 23.420341 27.280642 39.782063 - H11 22.769556 25.790729 41.194123 - H21 24.815358 25.950195 42.586694 - H31 26.620741 27.530559 41.960672 - H41 26.380894 28.950693 39.941781 - H51 24.335092 28.791227 38.549210 - H61 22.529137 27.211627 39.175530 - C1 49.407398 24.202634 19.834982 - C2 50.007977 23.471334 18.803306 - C3 51.126792 22.673379 19.070534 - C4 51.645029 22.606724 20.369439 - C5 51.045037 23.338682 21.400643 - C6 49.926221 24.136637 21.133415 - H11 48.544744 24.818348 19.628733 - H21 49.607892 23.522176 17.801264 - H31 51.589361 22.108507 18.274741 - H41 52.508270 21.991667 20.575216 - H51 51.445122 23.287839 22.402685 - H61 49.463065 24.700851 21.929680 - C1 61.659015 3.679677 1.538924 - C2 60.363337 3.876064 1.046478 - C3 59.260263 3.416784 1.775984 - C4 59.452866 2.761117 2.997937 - C5 60.748406 2.563993 3.489722 - C6 61.851480 3.023273 2.760215 - H11 62.509743 4.033578 0.976049 - H21 60.214555 4.382446 0.104043 - H31 58.260752 3.569265 1.396426 - H41 58.602000 2.406479 3.560151 - H51 60.897188 2.057612 4.432156 - H61 62.851128 2.871530 3.140436 - C1 27.051196 41.953004 4.053285 - C2 28.421824 41.678786 4.130974 - C3 28.879439 40.360676 4.016662 - C4 27.966427 39.316785 3.824661 - C5 26.596002 39.590984 3.747951 - C6 26.138386 40.909093 3.862263 - H11 26.698294 42.969582 4.141848 - H21 29.126390 42.484123 4.278485 - H31 29.936907 40.149436 4.075610 - H41 28.319532 38.300188 3.737077 - H51 25.891436 38.785646 3.600440 - H61 25.080716 41.120353 3.802335 - C1 5.679458 38.899321 47.232556 - C2 7.009196 39.043048 47.646065 - C3 7.451606 40.264262 48.168368 - C4 6.564279 41.341748 48.277162 - C5 5.235052 41.198201 47.862813 - C6 4.792642 39.976987 47.340510 - H11 5.338411 37.957544 46.829372 - H21 7.693736 38.211659 47.562762 - H31 8.477193 40.374650 48.488249 - H41 6.905837 42.283705 48.679506 - H51 4.550513 42.029589 47.946115 - H61 3.766544 39.866419 47.021468 - C1 48.492489 27.048823 27.426323 - C2 49.468124 26.370240 26.686382 - C3 49.901581 25.103491 27.095470 - C4 49.359404 24.515326 28.244500 - C5 48.384638 25.194299 28.984744 - C6 47.951181 26.461048 28.575656 - H11 48.158510 28.025976 27.110975 - H21 49.886065 26.823624 25.799528 - H31 50.653502 24.579722 26.523965 - H41 49.694252 23.538563 28.560152 - H51 47.966697 24.740915 29.871598 - H61 47.198391 26.984427 29.146858 - C1 71.266222 63.327385 72.634331 - C2 71.610829 62.156917 71.947962 - C3 72.855530 62.057501 71.314931 - C4 73.755624 63.128552 71.368270 - C5 73.410575 64.299107 72.053747 - C6 72.165874 64.398523 72.686777 - H11 70.306066 63.404142 73.122207 - H21 70.916750 61.330276 71.907245 - H31 73.121607 61.154102 70.786339 - H41 74.715338 63.051882 70.879502 - H51 74.104654 65.125749 72.094463 - H61 71.900239 65.301836 73.216262 - C1 7.433405 58.058348 40.714332 - C2 7.915685 57.705530 39.448324 - C3 8.848991 58.524503 38.801706 - C4 9.300017 59.696294 39.421097 - C5 8.817032 60.049421 40.686467 - C6 7.883726 59.230447 41.333085 - H11 6.713294 57.426867 41.212816 - H21 7.568271 56.801194 38.970599 - H31 9.221688 58.251648 37.825498 - H41 10.019423 60.328083 38.921975 - H51 9.164446 60.953757 41.164192 - H61 7.511734 59.502994 42.309932 - C1 71.405937 43.215796 30.744180 - C2 70.462199 43.679734 29.820075 - C3 70.227679 45.053684 29.689098 - C4 70.936898 45.963695 30.482227 - C5 71.879755 45.499655 31.406792 - C6 72.114275 44.125705 31.537769 - H11 71.586482 42.156094 30.845422 - H21 69.915396 42.977807 29.207665 - H31 69.500332 45.411458 28.975446 - H41 70.755472 47.023295 30.381445 - H51 72.426557 46.201582 32.019203 - H61 72.842503 43.768032 32.250961 - C1 35.009200 22.800117 46.784026 - C2 34.606749 21.459798 46.821803 - C3 35.245826 20.514047 46.011230 - C4 36.287354 20.908617 45.162880 - C5 36.689001 22.248894 45.124510 - C6 36.049924 23.194644 45.935083 - H11 34.516004 23.529552 47.408923 - H21 33.803627 21.155123 47.476716 - H31 34.935900 19.479938 46.041246 - H41 36.779746 20.179139 44.537391 - H51 37.492122 22.553568 44.469598 - H61 36.360654 24.228796 45.905660 - C1 20.081384 41.352379 26.137276 - C2 20.190521 40.514037 27.253127 - C3 19.318094 40.673508 28.336331 - C4 18.336529 41.671320 28.303684 - C5 18.228132 42.510055 27.188378 - C6 19.100560 42.350585 26.105174 - H11 20.754534 41.229587 25.302048 - H21 20.947359 39.743771 27.278196 - H31 19.401781 40.026034 29.196628 - H41 17.664119 41.794505 29.139456 - H51 17.471295 43.280321 27.163308 - H61 19.016132 42.997665 25.244332 - C1 54.371889 31.183187 51.268942 - C2 53.967791 31.972778 50.185843 - C3 54.837177 32.934933 49.658286 - C4 56.110660 33.107497 50.213827 - C5 56.514206 32.318635 51.297332 - C6 55.644820 31.356480 51.824889 - H11 53.701175 30.441406 51.676026 - H21 52.985548 31.839334 49.756738 - H31 54.525647 33.543270 48.822097 - H41 56.780822 33.850007 49.807149 - H51 57.496449 32.452079 51.726436 - H61 55.956902 30.747414 52.660672 - C1 23.896703 39.251324 44.229888 - C2 23.687467 39.563787 42.881394 - C3 24.058890 40.820301 42.388333 - C4 24.639549 41.764351 43.243767 - C5 24.847823 41.452157 44.592207 - C6 24.476400 40.195643 45.085268 - H11 23.609859 38.282352 44.610188 - H21 23.240059 38.835324 42.221159 - H31 23.898326 41.060810 41.347799 - H41 24.925431 42.733592 42.863413 - H51 25.295231 42.180619 45.252441 - H61 24.637926 39.954865 46.125856 - C1 79.056517 27.511768 44.552530 - C2 77.873312 26.782374 44.719441 - C3 76.701254 27.192409 44.072878 - C4 76.712403 28.331838 43.259403 - C5 77.895233 29.061549 43.093363 - C6 79.067290 28.651514 43.739927 - H11 79.960344 27.195696 45.051537 - H21 77.864704 25.902921 45.346521 - H31 75.788820 26.629028 44.200951 - H41 75.808200 28.648227 42.761267 - H51 77.903840 29.941002 42.466283 - H61 79.980100 29.214578 43.610983 - C1 17.043808 42.625124 62.067772 - C2 18.230564 41.883083 62.096679 - C3 18.585283 41.174964 63.251076 - C4 17.753247 41.208887 64.376566 - C5 16.567207 41.951598 64.347856 - C6 16.212488 42.659717 63.193459 - H11 16.770483 43.171559 61.177538 - H21 18.872282 41.856317 61.228219 - H31 19.500326 40.601763 63.272850 - H41 18.027288 40.663121 65.266996 - H51 15.925489 41.978364 65.216316 - H61 15.296728 43.232248 63.171488 - C1 75.514566 74.849132 44.100891 - C2 76.595478 75.551862 43.555317 - C3 77.538242 74.882919 42.765633 - C4 77.400094 73.511246 42.521521 - C5 76.319851 72.808572 43.067836 - C6 75.377087 73.477515 43.857521 - H11 74.787703 75.365040 44.710254 - H21 76.701855 76.610248 43.743056 - H31 78.371482 75.425396 42.344008 - H41 78.127626 72.995395 41.912899 - H51 76.213474 71.750187 42.880097 - H61 74.543178 72.934981 44.278404 - C1 34.328678 33.555695 71.668889 - C2 34.337273 32.417744 72.484269 - C3 33.144287 31.731561 72.740838 - C4 31.942705 32.183329 72.182027 - C5 31.934101 33.321635 71.367582 - C6 33.127087 34.007817 71.111012 - H11 35.248749 34.085097 71.471366 - H21 35.264325 32.068724 72.914967 - H31 33.151267 30.853138 73.369059 - H41 31.022625 31.654281 72.380484 - H51 31.007049 33.670655 70.936884 - H61 33.120115 34.885886 70.481857 - C1 7.626629 39.337758 63.587717 - C2 7.228440 38.072126 63.141093 - C3 8.144071 37.013152 63.131886 - C4 9.457891 37.219809 63.569303 - C5 9.856136 38.485491 64.014930 - C6 8.940505 39.544466 64.024137 - H11 6.920500 40.154551 63.594424 - H21 6.214681 37.912384 62.804172 - H31 7.836441 36.036617 62.788258 - H41 10.164076 36.403067 63.561599 - H51 10.869895 38.645233 64.351852 - H61 9.248079 40.520950 64.368763 - C1 17.112913 47.134257 70.144882 - C2 17.183235 48.295142 70.924146 - C3 16.079659 49.152903 71.003236 - C4 14.905760 48.849780 70.303064 - C5 14.835909 47.689562 69.523223 - C6 15.939486 46.831801 69.444133 - H11 17.964224 46.472948 70.083614 - H21 18.088629 48.528819 71.464883 - H31 16.133742 50.047890 71.605242 - H41 14.054921 49.511756 70.363755 - H51 13.930515 47.455885 68.982486 - H61 15.884931 45.936147 68.842703 - C1 13.416602 27.204287 52.299202 - C2 13.048021 28.539052 52.093288 - C3 14.032987 29.516551 51.908276 - C4 15.386533 29.159285 51.929179 - C5 15.754935 27.824881 52.136009 - C6 14.769970 26.847381 52.321021 - H11 12.656902 26.450497 52.442277 - H21 12.003772 28.814738 52.076521 - H31 13.748438 30.546027 51.748435 - H41 16.146055 29.913436 51.787020 - H51 16.799185 27.549195 52.152776 - H61 15.054698 25.817545 52.479947 - C1 33.690191 44.225294 46.311882 - C2 34.056261 42.875579 46.376012 - C3 35.339785 42.518196 46.805819 - C4 36.257238 43.510527 47.171498 - C5 35.891420 44.860000 47.106431 - C6 34.607896 45.217384 46.676624 - H11 32.700379 44.500877 45.980009 - H21 33.348341 42.109847 46.094507 - H31 35.621677 41.476881 46.856188 - H41 37.247302 43.234702 47.502434 - H51 36.599340 45.625732 47.387936 - H61 34.325752 46.258941 46.627192 - C1 43.389548 76.918996 60.870578 - C2 44.062829 75.744298 61.226429 - C3 43.366128 74.532010 61.296101 - C4 41.996145 74.494418 61.009923 - C5 41.322912 75.669140 60.655070 - C6 42.019613 76.881428 60.585398 - H11 43.926862 77.854016 60.817242 - H21 45.119910 75.773036 61.446647 - H31 43.885895 73.625727 61.569655 - H41 41.458879 73.559422 61.064257 - H51 40.265831 75.640402 60.434852 - H61 41.499799 77.787687 60.310846 - C1 59.306718 35.894985 72.140055 - C2 59.722014 34.962090 71.182408 - C3 59.865009 33.614563 71.533996 - C4 59.592709 33.199931 72.843231 - C5 59.178408 34.132917 73.800845 - C6 59.035413 35.480444 73.449257 - H11 59.196829 36.934324 71.868923 - H21 59.931539 35.281730 70.172125 - H31 60.184423 32.894863 70.794845 - H41 59.703593 32.160683 73.114330 - H51 58.968883 33.813278 74.811128 - H61 58.715004 36.200052 74.188441 - C1 55.185160 74.126793 42.521939 - C2 55.777331 72.890759 42.236625 - C3 57.168589 72.792544 42.115606 - C4 57.967676 73.930363 42.279900 - C5 57.375416 75.166293 42.564223 - C6 55.984158 75.264508 42.685243 - H11 54.112109 74.202548 42.614876 - H21 55.161003 72.012715 42.110453 - H31 57.625312 71.838745 41.896497 - H41 59.040638 73.854503 42.185973 - H51 57.991744 76.044337 42.690395 - H61 55.527524 76.218411 42.905342 - C1 74.984872 49.494297 24.669348 - C2 75.734250 50.561681 24.160451 - C3 75.088061 51.721126 23.715459 - C4 73.692495 51.813188 23.779364 - C5 72.943309 50.745553 24.287311 - C6 73.589498 49.586108 24.732304 - H11 75.483285 48.599942 25.012171 - H21 76.810990 50.491044 24.111658 - H31 75.666389 52.544844 23.323842 - H41 73.194274 52.707292 23.435592 - H51 71.866569 50.816190 24.336105 - H61 73.010978 48.762641 25.124869 - C1 72.873477 22.488039 13.493099 - C2 72.198615 21.321748 13.113391 - C3 72.345826 20.151134 13.866970 - C4 73.167900 20.146810 15.000258 - C5 73.843328 21.312701 15.379244 - C6 73.696116 22.483315 14.625664 - H11 72.760204 23.390743 12.911628 - H21 71.563858 21.325097 12.239427 - H31 71.824343 19.251779 13.574477 - H41 73.281739 19.243706 15.581007 - H51 74.478085 21.309352 16.253208 - H61 74.217035 23.383070 14.918879 - C1 8.765960 63.370544 25.863927 - C2 7.727392 63.551546 24.942805 - C3 7.981702 64.173350 23.714564 - C4 9.274581 64.614152 23.407445 - C5 10.312670 64.433971 24.328878 - C6 10.058360 63.812167 25.557119 - H11 8.569671 62.891318 26.811359 - H21 6.730001 63.210962 25.179356 - H31 7.180601 64.311992 23.003683 - H41 9.470391 65.094199 22.460324 - H51 11.310061 64.774555 24.092327 - H61 10.859940 63.672704 26.267689 - C1 60.276635 55.977928 56.556839 - C2 59.136701 56.186793 55.771488 - C3 58.702942 57.489896 55.500068 - C4 59.409118 58.584133 56.014000 - C5 60.548282 58.375147 56.799979 - C6 60.982041 57.072045 57.071398 - H11 60.610894 54.972869 56.766460 - H21 58.592131 55.342690 55.374404 - H31 57.824113 57.650852 54.893364 - H41 59.074089 59.589072 55.805007 - H51 61.092852 59.219250 57.197062 - H61 61.861639 56.911209 57.677475 - C1 3.671452 29.179967 13.954912 - C2 2.390966 29.133810 13.390930 - C3 2.134606 29.791379 12.181892 - C4 3.158733 30.495106 11.536836 - C5 4.438699 30.541966 12.101305 - C6 4.695059 29.884396 13.310343 - H11 3.869004 28.673118 14.887591 - H21 1.600899 28.590403 13.888167 - H31 1.146988 29.754822 11.746450 - H41 2.960661 31.002658 10.604643 - H51 5.228766 31.085372 11.604067 - H61 5.683197 29.920251 13.745298 - C1 52.117348 53.328068 48.301526 - C2 53.456738 53.564633 47.969982 - C3 54.347711 54.028482 48.945123 - C4 53.899295 54.255766 50.251810 - C5 52.559907 54.020105 50.582928 - C6 51.668934 53.556256 49.607786 - H11 51.430142 52.970695 47.549298 - H21 53.802982 53.388740 46.962054 - H31 55.381162 54.209962 48.689424 - H41 54.586503 54.614044 51.003612 - H51 52.213663 54.195998 51.590855 - H61 50.635481 53.373871 49.863912 - C1 22.935443 14.823465 38.852005 - C2 21.909098 15.272393 39.691607 - C3 21.585508 14.552559 40.847902 - C4 22.288262 13.383797 41.164596 - C5 23.313763 12.934546 40.324563 - C6 23.637354 13.654380 39.168268 - H11 23.184702 15.378475 37.960014 - H21 21.367241 16.174422 39.447729 - H31 20.794392 14.899577 41.496015 - H41 22.038160 12.828464 42.056156 - H51 23.855620 12.032517 40.568441 - H61 24.429313 13.307684 38.520585 - C1 56.826285 57.861019 51.199287 - C2 56.125181 59.066071 51.072190 - C3 56.585652 60.215868 51.724743 - C4 57.747227 60.160613 52.504393 - C5 58.447583 58.955492 52.632149 - C6 57.987112 57.805696 51.979597 - H11 56.470873 56.974175 50.696292 - H21 55.229342 59.109001 50.470218 - H31 56.045226 61.145642 51.625766 - H41 58.101891 61.047388 53.008047 - H51 59.343422 58.912562 53.234121 - H61 58.528287 56.875990 52.077914 - C1 21.581643 72.615201 64.678678 - C2 22.305461 71.451879 64.966116 - C3 21.670740 70.204729 64.925667 - C4 20.312202 70.120900 64.597781 - C5 19.588405 71.284173 64.311342 - C6 20.223126 72.531324 64.351790 - H11 22.071142 73.577078 64.710274 - H21 23.353740 71.516340 65.218498 - H31 22.229521 69.307313 65.146453 - H41 19.822724 69.158975 64.567183 - H51 18.540126 71.219713 64.058960 - H61 19.664324 73.428789 64.130006 - C1 65.155266 75.432847 30.522010 - C2 63.826655 75.026676 30.349763 - C3 63.426454 73.749456 30.760176 - C4 64.354864 72.878406 31.342835 - C5 65.683418 73.284283 31.514128 - C6 66.083619 74.561503 31.103716 - H11 65.463947 76.417781 30.205098 - H21 63.110124 75.698813 29.900814 - H31 62.401241 73.436658 30.628140 - H41 64.046126 71.893177 31.658794 - H51 66.399950 72.612145 31.963077 - H61 67.108889 74.874594 31.236706 - C1 55.984562 51.276022 4.708160 - C2 55.660427 50.270576 5.626780 - C3 54.390064 49.682830 5.601821 - C4 53.443836 50.100530 4.658242 - C5 53.767724 51.106465 3.740458 - C6 55.038087 51.694211 3.765417 - H11 56.964225 51.729557 4.727717 - H21 56.390553 49.947781 6.354420 - H31 54.140528 48.906500 6.309904 - H41 52.463926 49.647483 4.639522 - H51 53.037598 51.429260 3.012818 - H61 55.287870 52.470053 3.056497 - C1 10.296562 30.314499 35.211973 - C2 9.140980 31.069149 35.446462 - C3 8.012603 30.463793 36.012325 - C4 8.039808 29.103787 36.343699 - C5 9.194922 28.349172 36.108327 - C6 10.323299 28.954528 35.542464 - H11 11.166662 30.781355 34.775184 - H21 9.120050 32.118558 35.191426 - H31 7.121573 31.046346 36.194078 - H41 7.169240 28.636966 36.779605 - H51 9.215852 27.299763 36.363364 - H61 11.214797 28.371940 35.361595 - C1 45.117477 39.658047 76.319698 - C2 43.908931 40.065850 76.896729 - C3 43.622869 41.429602 77.031780 - C4 44.545353 42.385552 76.589799 - C5 45.754053 41.977689 76.013754 - C6 46.040114 40.613936 75.878704 - H11 45.338211 38.606229 76.215926 - H21 43.196860 39.328441 77.237206 - H31 42.690063 41.744012 77.476028 - H41 44.324772 43.437310 76.694557 - H51 46.466124 42.715097 75.673277 - H61 46.972767 40.299587 75.433469 - C1 39.963799 51.541199 31.322601 - C2 40.349847 52.873667 31.510611 - C3 39.609215 53.906416 30.923428 - C4 38.482534 53.606698 30.148235 - C5 38.097216 52.274382 29.959559 - C6 38.837849 51.241633 30.546742 - H11 40.535288 50.744712 31.775174 - H21 41.218710 53.105089 32.109161 - H31 39.906588 54.934325 31.069404 - H41 37.911775 54.403336 29.694995 - H51 37.228354 52.042960 29.361009 - H61 38.539745 50.213572 30.401431 - C1 43.534580 70.667586 11.483116 - C2 42.975412 71.108369 12.688476 - C3 41.585296 71.114874 12.854081 - C4 40.754347 70.680596 11.814325 - C5 41.313507 70.240811 10.608894 - C6 42.703623 70.234305 10.443290 - H11 44.606709 70.662963 11.355317 - H21 43.616393 71.442866 13.490970 - H31 41.154147 71.453994 13.784374 - H41 39.682210 70.686216 11.942053 - H51 40.672526 69.906313 9.806400 - H61 43.134780 69.894187 9.513068 - C1 58.592924 60.580112 67.040904 - C2 58.684167 61.879185 66.527157 - C3 57.709397 62.830197 66.851645 - C4 56.643386 62.482136 67.689879 - C5 56.551767 61.183000 68.202701 - C6 57.526536 60.231988 67.878213 - H11 59.344543 59.846577 66.790286 - H21 59.506880 62.148037 65.880936 - H31 57.780492 63.832584 66.456041 - H41 55.891391 63.215608 67.939572 - H51 55.729054 60.914148 68.848922 - H61 57.455818 59.229664 68.274741 - C1 53.182985 2.454441 51.343689 - C2 52.422358 2.069483 50.233236 - C3 52.568529 2.745912 49.016285 - C4 53.475326 3.807298 48.909786 - C5 54.235065 4.192696 50.020371 - C6 54.088895 3.516268 51.237322 - H11 53.069918 1.932953 52.282347 - H21 51.723163 1.250234 50.315080 - H31 51.982401 2.448151 48.159471 - H41 53.587505 4.329227 47.971261 - H51 54.934260 5.011945 49.938527 - H61 54.675910 3.813588 52.094004 - C1 3.518979 21.966275 71.227745 - C2 2.335427 21.270144 71.500616 - C3 2.030111 20.103216 70.790015 - C4 2.908347 19.632419 69.806544 - C5 4.091190 20.329039 69.533164 - C6 4.396506 21.495967 70.243765 - H11 3.754206 22.866484 71.775564 - H21 1.658061 21.632908 72.259772 - H31 1.117518 19.565771 71.001353 - H41 2.672412 18.732699 69.258216 - H51 4.768556 19.966275 68.774008 - H61 5.309808 22.032923 70.032936 - C1 62.145134 3.247417 26.873133 - C2 61.349722 4.363647 27.158091 - C3 61.907125 5.647395 27.123686 - C4 63.259940 5.814914 26.804324 - C5 64.055322 4.698729 26.520366 - C6 63.497919 3.414981 26.554770 - H11 61.715265 2.257316 26.900069 - H21 60.305849 4.234611 27.403895 - H31 61.293121 6.508460 27.342555 - H41 63.689779 6.805060 26.778388 - H51 65.099195 4.827765 26.274561 - H61 64.111953 2.553870 26.334902 - C1 49.983759 12.940995 75.889237 - C2 48.977954 13.759544 76.416670 - C3 48.541440 13.571652 77.733500 - C4 49.110730 12.565211 78.522898 - C5 50.115680 11.746266 77.995131 - C6 50.552195 11.934158 76.678301 - H11 50.320104 13.085707 74.873489 - H21 48.539079 14.536465 75.807963 - H31 47.766220 14.203862 78.140542 - H41 48.773530 12.420104 79.538312 - H51 50.554555 10.969345 78.603838 - H61 51.328269 11.302345 76.271594 - C1 70.351832 66.093737 52.522323 - C2 69.026204 66.540922 52.471447 - C3 68.136221 65.988050 51.542925 - C4 68.571866 64.987993 50.665278 - C5 69.897527 64.541649 50.715613 - C6 70.787510 65.094522 51.644136 - H11 71.038288 66.520462 53.238212 - H21 68.689792 67.312033 53.148911 - H31 67.113353 66.332436 51.504499 - H41 67.885443 64.562109 49.948848 - H51 70.233939 63.770539 50.038150 - H61 71.810344 64.749295 51.683102 - C1 54.138628 4.659273 74.520466 - C2 55.520840 4.457795 74.614000 - C3 56.387917 5.145051 73.756242 - C4 55.872782 6.033783 72.804951 - C5 54.490742 6.234418 72.710907 - C6 53.623665 5.547162 73.568665 - H11 53.469920 4.128896 75.181786 - H21 55.918458 3.772627 75.348292 - H31 57.454243 4.990259 73.829214 - H41 56.541662 6.563317 72.143121 - H51 54.093124 6.919586 71.976615 - H61 52.557167 5.702797 73.496203 - C1 56.534195 23.817034 73.062111 - C2 57.520639 23.203453 73.843326 - C3 57.561618 21.808154 73.949873 - C4 56.616153 21.026436 73.275205 - C5 55.629365 21.640074 72.494927 - C6 55.588387 23.035373 72.388380 - H11 56.502408 24.893189 72.980293 - H21 58.250517 23.806396 74.363401 - H31 58.323283 21.334942 74.551766 - H41 56.647596 19.950337 73.357960 - H51 54.899488 21.037130 71.974852 - H61 54.827065 23.508528 71.785550 - C1 41.610132 28.580710 16.064269 - C2 42.109452 28.258162 14.796794 - C3 41.923708 29.140671 13.726015 - C4 41.238643 30.345727 13.922710 - C5 40.738641 30.667660 15.189790 - C6 40.924385 29.785151 16.260569 - H11 41.753082 27.899846 16.889983 - H21 42.638543 27.328770 14.645029 - H31 42.309849 28.892142 12.748535 - H41 41.095011 31.025976 13.096601 - H51 40.209550 31.597053 15.341556 - H61 40.538926 30.034295 17.238444 - C1 16.795976 43.987244 49.696822 - C2 16.915044 45.357079 49.433719 - C3 15.766676 46.147048 49.302990 - C4 14.499239 45.567182 49.435365 - C5 14.380318 44.197405 49.697481 - C6 15.528687 43.407436 49.828210 - H11 17.681696 43.377958 49.797248 - H21 17.892826 45.804710 49.332176 - H31 15.858737 47.203964 49.101022 - H41 13.613666 46.176526 49.333952 - H51 13.402537 43.749775 49.799023 - H61 15.436478 42.350461 50.031165 - C1 58.338681 72.086677 7.271152 - C2 59.069924 73.162959 7.787633 - C3 58.440257 74.108509 8.605768 - C4 57.079347 73.977778 8.907423 - C5 56.348133 72.902166 8.390200 - C6 56.977800 71.956616 7.572065 - H11 58.824285 71.357666 6.639848 - H21 60.120029 73.263612 7.555493 - H31 59.004758 74.938174 9.004933 - H41 56.593772 74.707458 9.537985 - H51 55.298028 72.801512 8.622340 - H61 56.413269 71.126281 7.173643 - C1 43.045756 68.319042 22.269155 - C2 41.907367 67.512822 22.387178 - C3 41.558511 66.972133 23.630499 - C4 42.348044 67.237665 24.755796 - C5 43.486727 68.042980 24.637467 - C6 43.835583 68.583669 23.394146 - H11 43.314975 68.735700 21.310128 - H21 41.297793 67.308377 21.519213 - H31 40.679718 66.351031 23.721560 - H41 42.079119 66.820102 25.714517 - H51 44.096301 68.247425 25.505432 - H61 44.714082 69.205677 23.303391 - C1 21.213559 33.883823 61.501741 - C2 20.275195 32.849207 61.407442 - C3 18.910673 33.126554 61.552524 - C4 18.484515 34.438519 61.791906 - C5 19.422882 35.472703 61.887107 - C6 20.787404 35.195355 61.742025 - H11 22.265969 33.669787 61.390225 - H21 20.603783 31.837062 61.222146 - H31 18.186851 32.328447 61.478745 - H41 17.432108 34.652123 61.904324 - H51 19.094294 36.484848 62.072403 - H61 21.511222 35.993895 61.814902 - C1 65.264675 37.288792 36.083919 - C2 64.770985 37.130963 34.783453 - C3 65.297241 36.135981 33.951014 - C4 66.317187 35.298827 34.419040 - C5 66.811350 35.457352 35.718966 - C6 66.285094 36.452335 36.551405 - H11 64.859022 38.056454 36.725757 - H21 63.983664 37.776357 34.422437 - H31 64.915572 36.013713 32.948160 - H41 66.723313 34.531862 33.776662 - H51 67.598672 34.811958 36.079982 - H61 66.666290 36.573907 37.554799 - C1 54.507362 10.074095 72.273031 - C2 53.150855 9.941015 72.592450 - C3 52.406443 11.065889 72.967151 - C4 53.018538 12.323842 73.022434 - C5 54.375036 12.456606 72.703964 - C6 55.119447 11.331732 72.329263 - H11 55.081532 9.206426 71.984427 - H21 52.678330 8.970657 72.549248 - H31 51.359748 10.963200 73.212554 - H41 52.444358 13.191195 73.311988 - H51 54.847560 13.426964 72.747166 - H61 56.166152 11.434737 72.082912 - C1 29.793443 57.227241 19.838026 - C2 30.107213 57.044695 21.190090 - C3 30.092773 58.137030 22.065582 - C4 29.764563 59.411911 21.589010 - C5 29.451792 59.594450 20.236979 - C6 29.466233 58.502115 19.361487 - H11 29.804981 56.384796 19.162772 - H21 30.359850 56.061065 21.558040 - H31 30.333872 57.995844 23.108786 - H41 29.754025 60.254349 22.264297 - H51 29.199156 60.578081 19.869029 - H61 29.224134 58.643308 18.318250 - C1 37.762172 41.730901 21.220463 - C2 36.729165 40.797386 21.366395 - C3 35.396681 41.198258 21.212516 - C4 35.097204 42.532647 20.912706 - C5 36.130070 43.466088 20.767762 - C6 37.462554 43.065216 20.921641 - H11 38.789817 41.421742 21.339542 - H21 36.960090 39.767729 21.597092 - H31 34.599961 40.477761 21.324134 - H41 34.069418 42.841733 20.794615 - H51 35.899144 44.495745 20.537065 - H61 38.259415 43.785787 20.809035 - C1 26.521756 47.088030 36.367133 - C2 26.993868 47.491802 37.621697 - C3 27.939722 46.711917 38.297738 - C4 28.413464 45.528260 37.719215 - C5 27.940651 45.124188 36.465298 - C6 26.994797 45.904073 35.789257 - H11 25.791969 47.689365 35.845961 - H21 26.628923 48.405297 38.067884 - H31 28.304564 47.024077 39.265097 - H41 29.142549 44.926625 38.241034 - H51 28.305596 44.210693 36.019111 - H61 26.630657 45.592213 34.821252 - C1 3.663369 21.089868 24.012437 - C2 2.369602 20.917828 24.518817 - C3 1.780846 19.647688 24.517951 - C4 2.485857 18.549587 24.010705 - C5 3.779018 18.721903 23.503580 - C6 4.367774 19.992044 23.504446 - H11 4.117242 22.069569 24.012776 - H21 1.825792 21.764819 24.910760 - H31 0.783163 19.514977 24.909556 - H41 2.031378 17.570163 24.009621 - H51 4.322828 17.874913 23.111637 - H61 5.366063 20.124478 23.113587 - C1 70.094324 70.656792 57.622892 - C2 71.396103 70.593928 58.134040 - C3 72.012423 71.751656 58.623637 - C4 71.326965 72.972249 58.602087 - C5 70.025779 73.035144 58.090134 - C6 69.409459 71.877416 57.600537 - H11 69.619187 69.763925 57.244943 - H21 71.924837 69.652183 58.151298 - H31 73.016295 71.702779 59.018845 - H41 71.802695 73.865147 58.979231 - H51 69.497045 73.976889 58.072876 - H61 68.404994 71.926262 57.206134 - C1 34.335726 62.826794 41.019752 - C2 35.433813 63.109271 41.840887 - C3 36.396583 62.122903 42.085925 - C4 36.261266 60.854059 41.509828 - C5 35.162836 60.571473 40.689627 - C6 34.200066 61.557840 40.444589 - H11 33.593015 63.587461 40.831122 - H21 35.538669 64.088341 42.284923 - H31 37.244150 62.341307 42.718591 - H41 37.003634 60.093283 41.699392 - H51 35.057980 59.592403 40.245591 - H61 33.352841 61.339546 39.810989 - C1 30.259121 64.050060 70.477872 - C2 30.286607 64.683049 71.726239 - C3 31.493476 65.180114 72.232484 - C4 32.672859 65.044190 71.490363 - C5 32.645407 64.410455 70.242661 - C6 31.438538 63.913389 69.736415 - H11 29.328352 63.666370 70.087660 - H21 29.376673 64.788537 72.298632 - H31 31.514311 65.669292 73.195089 - H41 33.603662 65.427134 71.881239 - H51 33.555341 64.304967 69.670268 - H61 31.417669 63.424958 68.773146 - C1 61.521735 55.010091 47.119708 - C2 62.759080 55.334009 46.550581 - C3 63.435394 54.393719 45.764232 - C4 62.874363 53.129511 45.547010 - C5 61.637683 52.805450 46.116870 - C6 60.961368 53.745740 46.903219 - H11 61.000360 55.735205 47.726496 - H21 63.191756 56.309533 46.717574 - H31 64.389445 54.644128 45.324437 - H41 63.396403 52.404254 44.940955 - H51 61.205007 51.829926 45.949877 - H61 60.006653 53.495473 47.342280 - C1 50.469199 44.047652 22.609309 - C2 49.926061 42.937325 21.952022 - C3 48.765534 42.330022 22.446240 - C4 48.148146 42.833045 23.597745 - C5 48.691823 43.942593 24.255355 - C6 49.852349 44.549897 23.761137 - H11 51.364485 44.515751 22.228311 - H21 50.401922 42.549504 21.063264 - H31 48.346109 41.474101 21.938480 - H41 47.253398 42.364168 23.979066 - H51 48.215961 44.330415 25.144113 - H61 50.271236 45.406595 24.268574 - C1 30.257340 16.416614 14.689523 - C2 29.094136 17.183039 14.550239 - C3 29.126382 18.557935 14.811984 - C4 30.321832 19.166407 15.213014 - C5 31.484530 18.399837 15.353149 - C6 31.452285 17.024941 15.091404 - H11 30.232310 15.356151 14.488013 - H21 28.171905 16.713847 14.240253 - H31 28.229182 19.149206 14.703509 - H41 30.346357 20.226725 15.415375 - H51 32.406761 18.869029 15.663135 - H61 32.349991 16.433814 15.199029 - C1 14.457869 48.395322 22.298637 - C2 14.553331 47.546101 23.407493 - C3 13.402939 46.939210 23.925345 - C4 12.157084 47.181539 23.334342 - C5 12.061648 48.031373 22.226277 - C6 13.212040 48.638264 21.708424 - H11 15.345101 48.863668 21.899531 - H21 15.514536 47.358560 23.863184 - H31 13.476912 46.283323 24.780143 - H41 11.269878 46.713806 23.734238 - H51 11.100443 48.218914 21.770585 - H61 13.138041 49.293539 20.852837 - C1 38.174289 56.463321 43.601197 - C2 39.067526 57.452714 43.173319 - C3 38.849699 58.790762 43.522705 - C4 37.738634 59.139417 44.299969 - C5 36.845121 58.150229 44.726907 - C6 37.062948 56.812182 44.377521 - H11 38.342134 55.431414 43.331366 - H21 39.925104 57.183796 42.574166 - H31 39.539431 59.553752 43.193382 - H41 37.570513 60.171530 44.568860 - H51 35.987543 58.419147 45.326060 - H61 36.373492 56.048986 44.707783 - C1 13.169277 41.853304 26.248255 - C2 13.606472 43.117342 25.834833 - C3 14.885614 43.270875 25.287007 - C4 15.727561 42.160368 25.152602 - C5 15.290676 40.896780 25.566861 - C6 14.011534 40.743248 26.114687 - H11 12.182865 41.735028 26.671122 - H21 12.956784 43.974095 25.937897 - H31 15.222338 44.245903 24.967203 - H41 16.714283 42.279095 24.730572 - H51 15.940364 40.040028 25.463797 - H61 13.674500 39.767769 26.433654 - C1 42.900912 16.236991 40.244785 - C2 44.273213 16.024123 40.421780 - C3 44.721248 14.917136 41.152351 - C4 43.796982 14.023017 41.705929 - C5 42.424937 14.236484 41.529693 - C6 41.976902 15.343471 40.799121 - H11 42.555420 17.090997 39.681647 - H21 44.986427 16.713518 39.994227 - H31 45.779954 14.752525 41.287937 - H41 44.142730 13.169610 42.269825 - H51 41.711724 13.547088 41.957245 - H61 40.917940 15.507482 40.662777 - C1 44.128554 39.642266 39.156689 - C2 43.374796 40.552777 39.906802 - C3 44.000197 41.652060 40.507087 - C4 45.379357 41.840832 40.357259 - C5 46.133016 40.929893 39.608045 - C6 45.507615 39.830610 39.007760 - H11 43.646212 38.794244 38.694068 - H21 42.310652 40.407608 40.021971 - H31 43.418395 42.354912 41.084878 - H41 45.861600 42.688426 40.820779 - H51 47.197160 41.075063 39.492876 - H61 46.089516 39.128186 38.429071 - C1 12.198502 50.519004 66.525659 - C2 12.772554 51.199415 65.445216 - C3 14.164851 51.306515 65.345566 - C4 14.983096 50.733203 66.326359 - C5 14.408992 50.053759 67.407050 - C6 13.016695 49.946659 67.506700 - H11 11.124666 50.436776 66.602660 - H21 12.141417 51.641251 64.688124 - H31 14.607550 51.830578 64.511473 - H41 16.056880 50.816398 66.249607 - H51 15.040129 49.611924 68.164143 - H61 12.574048 49.421629 68.340545 - C1 41.976441 43.629626 38.246569 - C2 43.349383 43.762171 38.007171 - C3 44.173068 44.359295 38.968877 - C4 43.623811 44.823873 40.169980 - C5 42.250951 44.692144 40.408806 - C6 41.427266 44.095020 39.447100 - H11 41.341162 43.169434 37.504640 - H21 43.773383 43.403237 37.080818 - H31 45.232347 44.460552 38.784452 - H41 44.259173 45.284881 40.911338 - H51 41.826951 45.051078 41.335159 - H61 40.367904 43.992946 39.632096 - C1 33.399640 53.402375 14.325407 - C2 32.095265 52.901287 14.411247 - C3 31.622685 52.009869 13.440715 - C4 32.454480 51.619538 12.384342 - C5 33.758278 52.121345 12.298115 - C6 34.230858 53.012763 13.268647 - H11 33.763926 54.090187 15.073753 - H21 31.453618 53.201860 15.226530 - H31 30.616752 51.622629 13.507651 - H41 32.089616 50.932445 11.635609 - H51 34.399924 51.820772 11.482832 - H61 35.237368 53.399284 13.202098 - C1 31.604879 60.065236 53.043048 - C2 30.497332 59.371372 53.544789 - C3 29.621929 60.001810 54.437038 - C4 29.854073 61.326113 54.827546 - C5 30.961981 62.019426 54.326556 - C6 31.837384 61.388988 53.434307 - H11 32.280217 59.578820 52.355202 - H21 30.317759 58.349858 53.243121 - H31 28.767018 59.466712 54.823216 - H41 29.179096 61.811978 55.516143 - H51 31.141554 63.040940 54.628224 - H61 32.691934 61.924636 53.047377 - C1 21.557257 19.182298 43.906479 - C2 20.906102 20.305437 44.430319 - C3 19.695596 20.735513 43.873901 - C4 19.136245 20.042451 42.793644 - C5 19.787864 18.920095 42.269388 - C6 20.998370 18.490019 42.825806 - H11 22.491062 18.850885 44.335416 - H21 21.337212 20.839876 45.264141 - H31 19.192900 21.601366 44.278787 - H41 18.202903 20.374647 42.364292 - H51 19.356753 18.385655 41.435566 - H61 21.500601 17.623383 42.421336 - C1 47.281679 17.985834 63.256937 - C2 48.596896 18.312349 63.608282 - C3 49.587380 17.322989 63.608649 - C4 49.262647 16.007114 63.257671 - C5 47.947436 15.680598 62.907326 - C6 46.956952 16.669958 62.906960 - H11 46.517729 18.748851 63.257053 - H21 48.847709 19.327642 63.878492 - H31 50.602142 17.575266 63.878743 - H41 50.026602 15.244097 63.258555 - H51 47.696623 14.665305 62.637117 - H61 45.942183 16.417682 62.635866 - C1 39.540343 48.434226 41.302974 - C2 40.287495 49.212786 40.411089 - C3 41.686059 49.154203 40.432999 - C4 42.337469 48.317060 41.346792 - C5 41.590353 47.539406 42.239096 - C6 40.191790 47.597989 42.217187 - H11 38.461704 48.479750 41.286287 - H21 39.785054 49.858234 39.705617 - H31 42.262256 49.754127 39.744213 - H41 43.416145 48.272443 41.363899 - H51 42.092795 46.893959 42.944568 - H61 39.615556 46.997159 42.905553 - C1 56.163218 27.753557 53.631537 - C2 56.685938 28.860115 54.311348 - C3 58.059617 28.937792 54.569928 - C4 58.910576 27.908910 54.148697 - C5 58.387689 26.802160 53.469854 - C6 57.014010 26.724483 53.211274 - H11 55.103695 27.693525 53.432483 - H21 56.029626 29.654278 54.635850 - H31 58.462827 29.791986 55.093484 - H41 59.969932 27.968751 54.348719 - H51 59.044002 26.007998 53.145352 - H61 56.610967 25.870481 52.686750 - C1 4.836105 75.922636 71.000881 - C2 4.859251 77.135022 71.700478 - C3 4.543973 78.329359 71.041654 - C4 4.205550 78.311310 69.683233 - C5 4.183367 77.099193 68.983651 - C6 4.498645 75.904856 69.642476 - H11 5.079657 75.001580 71.508968 - H21 5.119729 77.149029 72.748665 - H31 4.560900 79.264422 71.581754 - H41 3.962961 79.232635 69.175161 - H51 3.922889 77.085186 67.935464 - H61 4.480755 74.969524 69.102360 - C1 33.924233 24.241700 62.107512 - C2 34.342948 25.402466 62.768687 - C3 35.022642 26.402927 62.063716 - C4 35.283622 26.242622 60.697569 - C5 34.865762 25.081600 60.036846 - C6 34.186068 24.081139 60.741817 - H11 33.400364 23.469954 62.651372 - H21 34.141129 25.526557 63.822543 - H31 35.344692 27.298764 62.573712 - H41 35.808346 27.014112 60.154161 - H51 35.067581 24.957509 58.982990 - H61 33.863163 23.185558 60.231370 - C1 16.890544 65.991037 20.983917 - C2 17.087044 64.947744 20.071350 - C3 17.702061 65.201817 18.839648 - C4 18.120580 66.499183 18.520512 - C5 17.923201 67.542374 19.432614 - C6 17.308184 67.288301 20.664316 - H11 16.415848 65.795087 21.933697 - H21 16.764763 63.946645 20.317679 - H31 17.854476 64.396669 18.136197 - H41 18.594397 66.695031 17.570267 - H51 18.245483 68.543472 19.186285 - H61 17.156648 68.093551 21.368233 - C1 45.344571 46.394896 60.820699 - C2 44.367407 47.292617 61.266904 - C3 44.742853 48.549051 61.757114 - C4 46.095463 48.907763 61.801119 - C5 47.072414 48.009748 61.355845 - C6 46.696968 46.753315 60.865635 - H11 45.054966 45.425730 60.442997 - H21 43.323773 47.016245 61.232442 - H31 43.988825 49.241846 62.100353 - H41 46.384856 49.876636 62.179752 - H51 48.116048 48.286120 61.390308 - H61 47.451209 46.060814 60.521464 - C1 70.490598 60.900385 16.952376 - C2 71.683631 61.291560 16.333098 - C3 71.757441 61.360661 14.936793 - C4 70.638217 61.038587 14.159766 - C5 69.445747 60.646587 14.779028 - C6 69.371937 60.577486 16.175333 - H11 70.433857 60.846734 18.029277 - H21 72.547020 61.540666 16.932469 - H31 72.677571 61.663418 14.459263 - H41 70.695521 61.091412 13.082849 - H51 68.582358 60.397480 14.179657 - H61 68.451244 60.275554 16.652879 - C1 30.918878 44.032873 64.181918 - C2 30.040047 43.302916 63.372801 - C3 28.829801 43.873800 62.961356 - C4 28.498386 45.174640 63.359029 - C5 29.376717 45.904005 64.168779 - C6 30.586963 45.333121 64.580223 - H11 31.852095 43.592372 64.499534 - H21 30.295880 42.299523 63.065405 - H31 28.152417 43.310907 62.336344 - H41 27.564669 45.614549 63.042045 - H51 29.120884 46.907398 64.476174 - H61 31.264847 45.896605 65.204603 - C1 21.021822 50.162047 5.303626 - C2 20.405023 51.379978 5.613551 - C3 21.128920 52.574658 5.520787 - C4 22.469616 52.551406 5.118097 - C5 23.086452 51.333535 4.809169 - C6 22.362556 50.138855 4.901934 - H11 20.463567 49.240641 5.375569 - H21 19.370495 51.398137 5.923651 - H31 20.652647 53.514223 5.758943 - H41 23.027909 53.472872 5.047151 - H51 24.120981 51.315376 4.499070 - H61 22.838791 49.199230 4.662780 - C1 28.399572 27.457107 24.347976 - C2 27.977747 28.179488 23.225443 - C3 27.724725 29.552331 23.331148 - C4 27.893528 30.202792 24.559386 - C5 28.314369 29.480240 25.681859 - C6 28.567392 28.107397 25.576154 - H11 28.594323 26.398219 24.266473 - H21 27.848064 27.677909 22.277634 - H31 27.400290 30.109639 22.464842 - H41 27.697794 31.261509 24.640828 - H51 28.444053 29.981819 26.629668 - H61 28.892810 27.550260 26.442520 - C1 2.534110 6.580821 55.321587 - C2 3.871401 6.560078 55.735197 - C3 4.893177 6.817045 54.813333 - C4 4.577661 7.094755 53.477859 - C5 3.240623 7.114531 53.064252 - C6 2.218847 6.857563 53.986116 - H11 1.746128 6.382239 56.032547 - H21 4.114947 6.346445 56.765628 - H31 5.924704 6.801994 55.132804 - H41 5.365896 7.292370 52.766902 - H51 2.997077 7.328164 52.033821 - H61 1.187067 6.873582 53.666642 - C1 3.802660 8.599062 58.517529 - C2 5.056441 8.667233 59.136589 - C3 6.115022 9.328497 58.502533 - C4 5.919822 9.921591 57.249417 - C5 4.666474 9.852542 56.630154 - C6 3.607894 9.191278 57.264210 - H11 2.986371 8.088705 59.006427 - H21 5.207026 8.210235 60.103656 - H31 7.081896 9.381857 58.980702 - H41 6.736545 10.431071 56.760317 - H51 4.515890 10.309540 55.663087 - H61 2.640586 9.138796 56.786243 - C1 58.216416 73.808730 68.566555 - C2 58.650855 72.893950 69.533143 - C3 57.738845 72.359804 70.451193 - C4 56.392395 72.740438 70.402655 - C5 55.958350 73.655780 69.436795 - C6 56.870361 74.189927 68.518745 - H11 58.919937 74.220954 67.858782 - H21 59.689503 72.599724 69.570322 - H31 58.073971 71.653354 71.196146 - H41 55.689268 72.328776 71.111156 - H51 54.919702 73.950007 69.399615 - H61 56.534840 74.895815 67.773065 - C1 49.579213 74.198356 75.612850 - C2 49.670263 74.538754 74.257974 - C3 50.905191 74.474566 73.601679 - C4 52.049070 74.069980 74.300261 - C5 51.958071 73.730580 75.655127 - C6 50.723143 73.794768 76.311421 - H11 48.626808 74.248259 76.119061 - H21 48.787723 74.850322 73.718724 - H31 50.975057 74.736231 72.556219 - H41 53.001526 74.021075 73.794040 - H51 52.840611 73.419012 76.194377 - H61 50.653225 73.532104 77.356892 - C1 35.774794 37.238951 6.309901 - C2 37.096493 36.941091 5.957421 - C3 38.118277 37.856877 6.235240 - C4 37.818362 39.070524 6.865540 - C5 36.496728 39.368614 7.217049 - C6 35.474944 38.452828 6.939229 - H11 34.986729 36.532770 6.095249 - H21 37.328122 36.004526 5.471690 - H31 39.137971 37.626493 5.964161 - H41 38.606492 39.776935 7.079221 - H51 36.265099 40.305179 7.702780 - H61 34.455185 38.682982 7.211279 - C1 53.363427 63.852088 26.607486 - C2 52.858849 62.921812 27.523913 - C3 53.736762 62.177700 28.321069 - C4 55.119253 62.363865 28.201798 - C5 55.623639 63.293325 27.284828 - C6 54.745726 64.037436 26.487672 - H11 52.686290 64.425675 25.992428 - H21 51.792248 62.778517 27.616480 - H31 53.347298 61.460818 29.028695 - H41 55.796199 61.789461 28.816313 - H51 56.690241 63.436620 27.192261 - H61 55.135382 64.755136 25.780589 - C1 39.272952 57.007287 77.920404 - C2 40.634983 57.194215 78.184566 - C3 41.340371 56.242230 78.930251 - C4 40.683727 55.103319 79.411773 - C5 39.321723 54.917015 79.148392 - C6 38.616336 55.869000 78.402707 - H11 38.728886 57.741743 77.345617 - H21 41.141868 58.072541 77.812610 - H31 42.391322 56.386101 79.133082 - H41 41.227820 54.369487 79.987341 - H51 38.814839 54.038689 79.520348 - H61 37.565358 55.724505 78.199095 - C1 22.767189 68.938635 36.216157 - C2 22.244204 69.253675 34.956360 - C3 20.911521 69.664824 34.834684 - C4 20.101824 69.760931 35.972803 - C5 20.624568 69.445009 37.232194 - C6 21.957251 69.033861 37.353871 - H11 23.794925 68.621164 36.309882 - H21 22.868947 69.180168 34.078275 - H31 20.508528 69.908786 33.862873 - H41 19.073847 70.077520 35.878672 - H51 19.999825 69.518517 38.110279 - H61 22.360484 68.790780 38.326087 - C1 47.939961 58.668974 22.283362 - C2 48.851264 59.321315 21.444418 - C3 50.203800 59.389997 21.799132 - C4 50.645031 58.806337 22.992790 - C5 49.733627 58.154967 23.831952 - C6 48.381091 58.086285 23.477238 - H11 46.896756 58.616379 22.009918 - H21 48.511104 59.771126 20.523167 - H31 50.906844 59.892403 21.151325 - H41 51.688135 58.859903 23.266451 - H51 50.073787 57.705156 24.753202 - H61 47.678148 57.582908 24.124827 - C1 7.514701 67.860694 75.334604 - C2 6.598187 67.610485 76.362829 - C3 5.642099 66.598271 76.217195 - C4 5.602526 65.836266 75.043335 - C5 6.518324 66.087162 74.014988 - C6 7.474412 67.099376 74.160622 - H11 8.251813 68.641646 75.446829 - H21 6.628990 68.197887 77.268782 - H31 4.935790 66.404721 77.010923 - H41 4.864698 65.056001 74.930988 - H51 6.487521 65.499760 73.109035 - H61 8.181437 67.292239 73.367016 - C1 69.731390 58.191733 10.643892 - C2 69.602137 56.847823 10.273691 - C3 70.724974 56.011690 10.270367 - C4 71.977063 56.519468 10.637244 - C5 72.106324 57.863386 11.006446 - C6 70.983487 58.699518 11.009770 - H11 68.865425 58.836648 10.646058 - H21 68.636093 56.455772 9.991210 - H31 70.624893 54.974724 9.985721 - H41 72.843036 55.874560 10.634079 - H51 73.072368 58.255436 11.288926 - H61 71.083559 59.736477 11.295416 - C1 12.640894 53.229744 18.969565 - C2 12.937187 52.153887 19.814902 - C3 13.881674 52.306354 20.836953 - C4 14.529868 53.534678 21.013668 - C5 14.234229 54.609978 20.167818 - C6 13.289741 54.457511 19.145767 - H11 11.912728 53.111970 18.181074 - H21 12.436730 51.206346 19.679076 - H31 14.109382 51.476587 21.489619 - H41 15.258687 53.651896 21.801646 - H51 14.734686 55.557520 20.303644 - H61 13.061380 55.287835 18.493615 - C1 69.115319 47.330280 11.470295 - C2 69.757526 46.307938 12.178983 - C3 70.933427 46.579943 12.888321 - C4 71.467121 47.874291 12.888972 - C5 70.825447 48.896141 12.179598 - C6 69.649547 48.624135 11.470259 - H11 68.208615 47.120338 10.922914 - H21 69.345560 45.309427 12.179078 - H31 71.428164 45.791374 13.435798 - H41 72.374359 48.083741 13.435667 - H51 71.237414 49.894652 12.179502 - H61 69.154275 49.413196 10.923470 - C1 48.159230 19.424629 37.180055 - C2 47.499103 19.084035 38.366680 - C3 47.745988 17.847447 38.974783 - C4 48.652999 16.951453 38.396261 - C5 49.312228 17.291718 37.209344 - C6 49.065343 18.528307 36.601241 - H11 47.968479 20.378210 36.710895 - H21 46.799771 19.775454 38.813463 - H31 47.237406 17.585285 39.890727 - H41 48.842852 15.997544 38.865130 - H51 50.011561 16.600300 36.762561 - H61 49.574824 18.790797 35.685589 - C1 55.722026 52.518840 76.408589 - C2 55.919722 52.462272 75.023827 - C3 56.133735 51.228801 74.397218 - C4 56.150053 50.051898 75.155372 - C5 55.953322 50.108694 76.540004 - C6 55.739309 51.342165 77.166612 - H11 55.557361 53.470235 76.891856 - H21 55.906546 53.370115 74.438687 - H31 56.285224 51.185249 73.328812 - H41 56.315682 49.100731 74.671975 - H51 55.966498 49.200851 77.125143 - H61 55.586855 51.385489 78.235149 - C1 48.846132 30.008624 17.283436 - C2 48.080387 31.122731 16.919771 - C3 46.685084 31.024304 16.862021 - C4 46.055527 29.811769 17.167935 - C5 46.821308 28.697683 17.530600 - C6 48.216610 28.796110 17.588350 - H11 49.922286 30.084497 17.327577 - H21 48.565917 32.058448 16.684326 - H31 46.094460 31.884148 16.582435 - H41 44.979408 29.735916 17.122794 - H51 46.335777 27.761966 17.766044 - H61 48.807199 27.936246 17.868935 - C1 47.761644 67.871490 16.066984 - C2 47.079300 66.718706 16.473611 - C3 45.679582 66.705119 16.495837 - C4 44.962207 67.844318 16.111436 - C5 45.644561 68.997137 15.705808 - C6 47.044280 69.010724 15.683583 - H11 48.841192 67.882030 16.050240 - H21 47.632618 65.839524 16.769620 - H31 45.153352 65.815398 16.808590 - H41 43.882670 67.833813 16.129180 - H51 45.091244 69.876319 15.409800 - H61 47.570500 69.900410 15.369830 - C1 34.802252 68.284974 48.575480 - C2 33.545950 68.294501 47.957853 - C3 32.840484 67.097274 47.787981 - C4 33.391321 65.890519 48.235737 - C5 34.647820 65.881009 48.852384 - C6 35.353285 67.078236 49.022256 - H11 35.346466 69.208326 48.706112 - H21 33.120574 69.225527 47.612907 - H31 31.870894 67.104947 47.312404 - H41 32.847303 64.967184 48.104125 - H51 35.073196 64.949983 49.197330 - H61 36.322679 67.070546 49.498813 - C1 16.191619 25.092838 34.494567 - C2 15.675703 24.155041 33.592225 - C3 14.297273 24.097265 33.354563 - C4 13.434758 24.977285 34.019242 - C5 13.950615 25.914230 34.922104 - C6 15.329045 25.972006 35.159767 - H11 17.254712 25.137084 34.678113 - H21 16.341079 23.476444 33.078882 - H31 13.899556 23.374422 32.657672 - H41 12.371606 24.932188 33.836216 - H51 13.285239 26.592827 35.435448 - H61 15.726821 26.695701 35.856136 - C1 8.334510 22.371804 54.889749 - C2 7.871848 21.051743 54.946628 - C3 8.712517 20.035059 55.415158 - C4 10.015847 20.338435 55.826809 - C5 10.478614 21.658147 55.768998 - C6 9.637946 22.674831 55.300468 - H11 7.686218 23.155818 54.528014 - H21 6.866136 20.817630 54.629650 - H31 8.355097 19.016931 55.459915 - H41 10.664245 19.554071 56.187612 - H51 11.484326 21.892260 56.085976 - H61 9.995260 23.693308 55.256643 - C1 3.244292 9.640680 47.988626 - C2 2.990775 10.973556 48.333621 - C3 4.051286 11.823296 48.669996 - C4 5.365314 11.340160 48.661376 - C5 5.618558 10.007253 48.317343 - C6 4.558046 9.157512 47.980968 - H11 2.426284 8.985261 47.729584 - H21 1.977101 11.346608 48.339718 - H31 3.855620 12.851768 48.935135 - H41 6.183049 11.995548 48.921379 - H51 6.632232 9.634201 48.311246 - H61 4.753986 8.129073 47.714868 - C1 9.299047 4.083580 41.555745 - C2 10.201745 3.737336 42.568218 - C3 10.813492 2.478135 42.559896 - C4 10.522540 1.565177 41.539103 - C5 9.619268 1.911133 40.527396 - C6 9.007521 3.170334 40.535718 - H11 8.826971 5.054618 41.562437 - H21 10.426785 4.441815 43.355496 - H31 11.510607 2.211576 43.340482 - H41 10.994042 0.593851 41.533177 - H51 9.394228 1.206653 39.740118 - H61 8.310979 3.437181 39.754365 - C1 19.477278 61.759726 54.629163 - C2 18.342017 61.349386 55.338145 - C3 17.067542 61.723686 54.895986 - C4 16.928328 62.508327 53.744847 - C5 18.063511 62.919315 53.036622 - C6 19.337986 62.545015 53.478781 - H11 20.460215 61.471337 54.970456 - H21 18.449233 60.743511 56.225929 - H31 16.191821 61.406200 55.442478 - H41 15.945313 62.797364 53.404311 - H51 17.956294 63.525190 52.148838 - H61 20.213784 62.861853 52.931532 - C1 77.288769 64.094196 31.040583 - C2 76.169647 63.962655 31.871315 - C3 75.457192 65.099566 32.270980 - C4 75.863858 66.368017 31.839914 - C5 76.983354 66.499474 31.010106 - C6 77.695810 65.362564 30.610441 - H11 77.838442 63.217340 30.732694 - H21 75.855415 62.984047 32.203465 - H31 74.593287 64.997814 32.911020 - H41 75.314559 67.244790 32.148727 - H51 77.297586 67.478083 30.677956 - H61 78.559340 65.464400 29.969477 - C1 9.923175 23.295118 3.589397 - C2 9.347323 24.458532 3.065268 - C3 8.102483 24.895519 3.533572 - C4 7.433497 24.169092 4.526006 - C5 8.008921 23.005388 5.049279 - C6 9.253760 22.568401 4.580975 - H11 10.883088 22.957930 3.227891 - H21 9.863616 25.019420 2.300032 - H31 7.658865 25.793596 3.129842 - H41 6.473156 24.505990 4.886656 - H51 7.492627 22.444500 5.814515 - H61 9.697808 21.670614 4.985561 - C1 75.910475 17.106200 76.986813 - C2 75.193619 16.870332 75.807688 - C3 75.036362 15.562368 75.333988 - C4 75.595960 14.490272 76.039413 - C5 76.313466 14.726324 77.217802 - C6 76.470724 16.034287 77.691501 - H11 76.032056 18.115036 77.351892 - H21 74.761302 17.697306 75.263668 - H31 74.482464 15.380506 74.424890 - H41 75.475029 13.481620 75.673598 - H51 76.745783 13.899350 77.761821 - H61 77.023971 16.215966 78.601337 - C1 33.974128 71.593254 62.756540 - C2 32.833281 72.128303 63.366491 - C3 32.661440 72.014557 64.751201 - C4 33.630448 71.365761 65.525961 - C5 34.770584 70.830024 64.915870 - C6 34.942424 70.943771 63.531160 - H11 34.106410 71.680673 61.688517 - H21 32.085894 72.629423 62.768968 - H31 31.781772 72.428258 65.221702 - H41 33.497454 71.277654 66.593844 - H51 35.517971 70.328904 65.513393 - H61 35.822805 70.530758 63.060799 - C1 18.876598 51.646165 26.656781 - C2 18.325631 51.501319 25.377990 - C3 17.067426 50.907851 25.221124 - C4 16.360188 50.459229 26.343050 - C5 16.911584 50.603252 27.621468 - C6 18.169789 51.196720 27.778334 - H11 19.847172 52.103535 26.777660 - H21 18.870883 51.847945 24.512373 - H31 16.642103 50.797106 24.234629 - H41 15.390042 50.001036 26.221798 - H51 16.366332 50.256626 28.487085 - H61 18.594682 51.308288 28.765202 - C1 2.257962 31.783602 75.287983 - C2 3.614807 31.811041 75.631599 - C3 4.430131 30.707982 75.351601 - C4 3.888610 29.577484 74.727988 - C5 2.531790 29.549810 74.385343 - C6 1.716466 30.652869 74.665341 - H11 1.629108 32.634224 75.504315 - H21 4.032873 32.683402 76.112170 - H31 5.477051 30.729722 75.615840 - H41 4.517488 28.726627 74.512627 - H51 2.113723 28.677449 73.904772 - H61 0.669522 30.631365 74.400130 - C1 38.195204 27.389115 73.245481 - C2 36.809311 27.517224 73.396273 - C3 36.044609 26.416553 73.800803 - C4 36.665801 25.187772 74.054540 - C5 38.051326 25.059572 73.902822 - C6 38.816028 26.160243 73.498292 - H11 38.784875 28.237951 72.933103 - H21 36.329995 28.465339 73.201145 - H31 34.975622 26.515832 73.918052 - H41 36.075761 24.338845 74.365992 - H51 38.530642 24.111457 74.097951 - H61 39.885383 26.061055 73.381969 - C1 39.816510 65.282451 61.990685 - C2 41.159660 65.212124 62.379082 - C3 41.822033 63.978804 62.387799 - C4 41.141256 62.815813 62.008119 - C5 39.798083 62.886130 61.620723 - C6 39.135710 64.119449 61.612005 - H11 39.305598 66.233631 61.984359 - H21 41.685192 66.109387 62.671443 - H31 42.858477 63.924888 62.686486 - H41 41.652145 61.864622 62.015445 - H51 39.272551 61.988866 61.328361 - H61 38.099288 64.173376 61.312318 - C1 53.852729 74.558168 79.814099 - C2 52.597125 75.133422 79.585207 - C3 51.484531 74.315944 79.353356 - C4 51.627541 72.923212 79.350396 - C5 52.883152 72.348213 79.578321 - C6 53.995747 73.165691 79.810173 - H11 54.710858 75.188719 79.992521 - H21 52.486519 76.207898 79.588072 - H31 50.515796 74.759870 79.177798 - H41 50.769420 72.292917 79.171007 - H51 52.993758 71.273737 79.575457 - H61 54.964474 72.721510 79.986698 - C1 20.528451 50.668154 36.476923 - C2 20.633319 50.540741 37.867110 - C3 21.634471 49.735083 38.422538 - C4 22.530755 49.056837 37.587780 - C5 22.425203 49.183562 36.197840 - C6 21.424052 49.989220 35.642411 - H11 19.756039 51.289228 36.048601 - H21 19.942285 51.064442 38.511277 - H31 21.715849 49.637709 39.495028 - H41 23.302484 48.435075 38.016349 - H51 23.116237 48.659861 35.553673 - H61 21.343356 50.087282 34.569676 - C1 39.884594 46.779280 45.707693 - C2 39.855486 45.513086 45.111240 - C3 38.660554 45.019893 44.573849 - C4 37.494730 45.792893 44.632911 - C5 37.523754 47.058446 45.230128 - C6 38.718686 47.551639 45.767519 - H11 40.806137 47.159435 46.122489 - H21 40.754991 44.916849 45.065049 - H31 38.638517 44.043500 44.112862 - H41 36.573104 45.412097 44.218878 - H51 36.624249 47.654683 45.276319 - H61 38.740808 48.528673 46.227742 - C1 14.347531 78.137420 72.241668 - C2 15.106784 78.946979 71.388438 - C3 16.403010 78.560781 71.027135 - C4 16.939984 77.365025 71.519061 - C5 16.181113 76.556177 72.372884 - C6 14.884887 76.942374 72.734187 - H11 13.347960 78.435530 72.520599 - H21 14.692411 79.869238 71.008341 - H31 16.988208 79.184931 70.368107 - H41 17.939937 77.067625 71.240723 - H51 16.595486 75.633918 72.752981 - H61 14.299307 76.317515 73.392623 - C1 8.826853 32.351552 77.329061 - C2 7.764466 32.780102 76.524367 - C3 7.380214 34.126281 76.531004 - C4 8.058348 35.043909 77.342334 - C5 9.119910 34.615127 78.147544 - C6 9.504163 33.268948 78.140908 - H11 9.122906 31.313215 77.324189 - H21 7.241584 32.072375 75.897903 - H31 6.561278 34.456891 75.909411 - H41 7.761471 36.082013 77.347722 - H51 9.642793 35.322854 78.774009 - H61 10.323922 32.938571 78.761984 - C1 7.627575 68.568432 4.676913 - C2 8.982856 68.525894 4.328698 - C3 9.543463 69.560644 3.570474 - C4 8.748789 70.637932 3.160466 - C5 7.393548 70.679869 3.507882 - C6 6.832941 69.645119 4.266105 - H11 7.195175 67.770148 5.261367 - H21 9.596224 67.695127 4.645474 - H31 10.589231 69.528161 3.302796 - H41 9.181230 71.435615 2.575213 - H51 6.780180 71.510636 3.191106 - H61 5.787132 69.678203 4.534582 - C1 24.159422 73.785873 60.328352 - C2 22.771092 73.665581 60.194482 - C3 21.972462 74.813388 60.126510 - C4 22.562162 76.081487 60.192410 - C5 23.950159 76.201608 60.327207 - C6 24.748789 75.053801 60.395179 - H11 24.775275 72.900576 60.381163 - H21 22.316050 72.687303 60.143007 - H31 20.901567 74.720407 60.022225 - H41 21.945977 76.966613 60.140526 - H51 24.405201 77.179886 60.378682 - H61 25.820017 75.146953 60.498537 - C1 50.190881 17.690601 70.635851 - C2 49.580104 16.599663 70.006045 - C3 48.728603 15.758839 70.732579 - C4 48.487878 16.008953 72.088919 - C5 49.099352 17.099175 72.718722 - C6 49.950853 17.939999 71.992188 - H11 50.847903 18.338824 70.075546 - H21 49.765245 16.406930 68.959471 - H31 48.256721 14.917883 70.246310 - H41 47.831552 15.360013 72.649221 - H51 48.914211 17.291907 73.765296 - H61 50.422038 18.781672 72.478460 - C1 45.454972 39.774691 62.686602 - C2 45.538201 38.442484 62.264528 - C3 46.196398 37.496366 63.059217 - C4 46.771366 37.882457 64.275979 - C5 46.688900 39.214648 64.697408 - C6 46.030703 40.160765 63.902719 - H11 44.947659 40.504420 62.073459 - H21 45.094123 38.144336 61.326102 - H31 46.259633 36.468490 62.733934 - H41 47.279443 37.152711 64.888477 - H51 47.132979 39.512795 65.635834 - H61 45.966705 41.188658 64.228647 - C1 32.932766 75.947525 73.322448 - C2 34.322763 76.020059 73.172448 - C3 34.873833 76.490387 71.974531 - C4 34.034907 76.888181 70.926615 - C5 32.645191 76.814718 71.076375 - C6 32.094121 76.344389 72.274291 - H11 32.507819 75.584403 74.246232 - H21 34.970123 75.713773 73.981061 - H31 35.946140 76.547223 71.859360 - H41 34.460135 77.250373 70.002590 - H51 31.997831 77.121003 70.267762 - H61 31.021533 76.288483 72.389704 - C1 32.341923 39.248954 46.154709 - C2 32.272056 37.871150 46.392672 - C3 31.072835 37.182946 46.173280 - C4 29.943479 37.872545 45.715924 - C5 30.013207 39.250266 45.478948 - C6 31.212429 39.938470 45.698340 - H11 33.266753 39.779745 46.324310 - H21 33.143452 37.338873 46.744938 - H31 31.019400 36.119877 46.355944 - H41 29.018511 37.341670 45.547310 - H51 29.141812 39.782543 45.126682 - H61 31.266002 41.001622 45.514689 - C1 62.484066 4.307450 30.925730 - C2 61.408771 4.191100 30.036880 - C3 60.293306 5.025737 30.174761 - C4 60.253136 5.976723 31.201491 - C5 61.327893 6.092305 32.090688 - C6 62.443358 5.257669 31.952808 - H11 63.344175 3.663435 30.819572 - H21 61.439885 3.457871 29.244323 - H31 59.464310 4.936522 29.488361 - H41 59.392488 6.619970 31.307996 - H51 61.296779 6.825535 32.883245 - H61 63.272892 5.347651 32.638859 - C1 53.847601 2.540910 26.160109 - C2 55.019480 2.716150 25.414560 - C3 55.530031 4.002789 25.205299 - C4 54.868704 5.114187 25.741588 - C5 53.696529 4.938914 26.486182 - C6 53.185978 3.652275 26.695442 - H11 53.453675 1.548586 26.321134 - H21 55.530148 1.858743 25.001266 - H31 56.434626 4.137705 24.630980 - H41 55.262334 6.106478 25.579607 - H51 53.185861 5.796321 26.899475 - H61 52.281679 3.517391 27.270716 - C1 20.777886 46.462688 40.527701 - C2 21.616092 45.360180 40.731997 - C3 21.109405 44.061817 40.600042 - C4 19.764511 43.865962 40.263790 - C5 18.926335 44.968352 40.060487 - C6 19.433022 46.266715 40.192442 - H11 21.168640 47.464031 40.629872 - H21 22.653862 45.511130 40.990819 - H31 21.756421 43.211424 40.756693 - H41 19.373788 42.864502 40.162612 - H51 17.888565 44.817402 39.801665 - H61 18.785976 47.117226 40.034799 - C1 12.936730 51.983868 41.562177 - C2 13.814800 53.052006 41.781089 - C3 15.196111 52.858343 41.661227 - C4 15.699350 51.596540 41.322452 - C5 14.821378 50.528453 41.104534 - C6 13.440068 50.722117 41.224396 - H11 11.871417 52.133205 41.655022 - H21 13.426663 54.025705 42.041860 - H31 15.873286 53.682703 41.829153 - H41 16.764762 51.447254 41.230601 - H51 15.209516 49.554754 40.843763 - H61 12.762794 49.897704 41.055476 - C1 17.002868 61.136811 9.593658 - C2 18.368066 61.424895 9.708085 - C3 19.237665 60.482127 10.269224 - C4 18.742066 59.251276 10.715937 - C5 17.376945 58.963749 10.602337 - C6 16.507346 59.906516 10.041198 - H11 16.332176 61.864127 9.161224 - H21 18.750670 62.374220 9.362923 - H31 20.290961 60.704137 10.356496 - H41 19.412834 58.524517 11.149199 - H51 16.994341 58.014423 10.947499 - H61 15.453973 59.683950 9.953098 - C1 66.980413 37.286297 30.107572 - C2 65.893880 38.002666 30.623434 - C3 65.715585 39.347871 30.279161 - C4 66.623822 39.976708 29.419025 - C5 67.710643 39.260618 28.904079 - C6 67.888938 37.915412 29.248352 - H11 67.118084 36.248910 30.373445 - H21 65.192739 37.517477 31.286558 - H31 64.876772 39.900069 30.676411 - H41 66.486438 41.014373 29.154068 - H51 68.411784 39.745807 28.240955 - H61 68.727463 37.362937 28.850186 - C1 43.851099 53.377295 65.404455 - C2 43.812985 52.042297 64.984719 - C3 44.955770 51.241154 65.094735 - C4 46.136670 51.775010 65.624487 - C5 46.174913 53.110047 66.043233 - C6 45.032128 53.911189 65.933217 - H11 42.969796 53.995236 65.319215 - H21 42.901806 51.630108 64.576560 - H31 44.925894 50.211024 64.771817 - H41 47.018103 51.157107 65.708737 - H51 47.086093 53.522235 66.451392 - H61 45.061875 54.941281 66.257126 - C1 3.701299 37.918010 8.634022 - C2 2.431770 37.516330 8.201817 - C3 1.768421 36.470786 8.855038 - C4 2.374601 35.826922 9.940464 - C5 3.644303 36.227998 10.371889 - C6 4.307652 37.273542 9.718668 - H11 4.213022 38.724139 8.129930 - H21 1.963707 38.013392 7.364806 - H31 0.788636 36.161719 8.522119 - H41 1.863051 35.020190 10.443777 - H51 4.112365 35.730937 11.208901 - H61 5.287264 37.583213 10.052367 - C1 10.774699 19.157968 48.376860 - C2 10.384435 18.567819 47.168858 - C3 10.854420 17.293831 46.828326 - C4 11.714668 16.609994 47.695796 - C5 12.105535 17.200545 48.903110 - C6 11.635550 18.474532 49.243642 - H11 10.412495 20.140705 48.639256 - H21 9.720261 19.095026 46.499780 - H31 10.552449 16.838303 45.896852 - H41 12.077475 15.627659 47.432711 - H51 12.769709 16.673337 49.572188 - H61 11.936917 18.929660 50.175804 - C1 75.265676 76.881054 52.842322 - C2 74.628463 77.751224 53.734855 - C3 73.735628 77.246184 54.687574 - C4 73.480007 75.870975 54.747759 - C5 74.116450 75.001182 53.854711 - C6 75.009284 75.506222 52.901992 - H11 75.953971 77.270679 52.107300 - H21 74.826046 78.812164 53.688945 - H31 73.244917 77.917499 55.376685 - H41 72.790942 75.481727 55.482265 - H51 73.918866 73.940242 53.900620 - H61 75.500766 74.834530 52.213395 - C1 11.851791 49.614216 51.783968 - C2 11.926956 50.893060 52.348555 - C3 10.962581 51.306789 53.275216 - C4 9.923042 50.441674 53.637290 - C5 9.847472 49.163436 53.072019 - C6 10.811847 48.749707 52.145357 - H11 12.595382 49.295330 51.068986 - H21 12.729261 51.560390 52.069773 - H31 11.021295 52.293004 53.711415 - H41 9.179047 50.761166 54.351587 - H51 9.045168 48.496107 53.350801 - H61 10.753538 47.762886 51.709842 - C1 35.596455 33.430015 53.846758 - C2 35.327719 33.994804 52.594302 - C3 34.108681 34.644374 52.366494 - C4 33.158379 34.729156 53.391142 - C5 33.426808 34.163602 54.643032 - C6 34.645846 33.514032 54.870840 - H11 36.536506 32.928703 54.022270 - H21 36.061039 33.930011 51.803869 - H31 33.901950 35.080894 51.400549 - H41 32.218021 35.229703 53.215064 - H51 32.693488 34.228394 55.433465 - H61 34.852884 33.078277 55.837351 - C1 29.905010 55.748659 1.505518 - C2 29.093569 54.619062 1.346066 - C3 29.109442 53.604178 2.310249 - C4 29.936756 53.718891 3.433885 - C5 30.748703 54.847895 3.592712 - C6 30.732830 55.862779 2.628528 - H11 29.893011 56.531177 0.761653 - H21 28.454778 54.530706 0.479533 - H31 28.482650 52.733304 2.187582 - H41 29.949261 52.935780 4.177125 - H51 31.387494 54.936252 4.459245 - H61 31.359115 56.734246 2.751822 - C1 58.730976 18.735286 12.503408 - C2 58.547090 20.122121 12.451181 - C3 57.994659 20.712322 11.308214 - C4 57.626113 19.915688 10.217474 - C5 57.810894 18.529222 10.269453 - C6 58.363325 17.939021 11.412419 - H11 59.157409 18.280197 13.384805 - H21 58.830809 20.736793 13.292859 - H31 57.851944 21.782084 11.268495 - H41 57.200575 20.371146 9.335828 - H51 57.527175 17.914550 9.427774 - H61 58.505145 16.868891 11.452388 - C1 39.350750 30.539015 36.571059 - C2 40.668757 30.068364 36.536464 - C3 41.315134 29.709319 37.725234 - C4 40.643504 29.820926 38.948599 - C5 39.326063 30.292401 38.983141 - C6 38.679686 30.651445 37.794371 - H11 38.852419 30.816284 35.654215 - H21 41.186844 29.981621 35.592641 - H31 42.331552 29.345308 37.698255 - H41 41.142400 29.544481 39.865390 - H51 38.807976 30.379143 39.926965 - H61 37.662703 31.014633 37.821404 - C1 51.286373 68.307449 39.090517 - C2 50.967874 69.610912 38.691276 - C3 51.987098 70.504062 38.340053 - C4 53.324821 70.093748 38.388071 - C5 53.643180 68.790788 38.788166 - C6 52.623956 67.897638 39.139389 - H11 50.500265 67.618773 39.361763 - H21 49.935819 69.927426 38.653588 - H31 51.741150 71.509252 38.031120 - H41 54.110789 70.782926 38.117679 - H51 54.675235 68.474273 38.825853 - H61 52.870043 66.891946 39.447469 - C1 45.166475 41.009232 72.151657 - C2 46.344637 41.580709 72.646834 - C3 47.474937 40.782099 72.857867 - C4 47.427076 39.412014 72.573723 - C5 46.248776 38.840594 72.079534 - C6 45.118475 39.639203 71.868501 - H11 44.294639 41.625149 71.989289 - H21 46.381902 42.637841 72.865518 - H31 48.384038 41.223315 73.238920 - H41 48.298773 38.796153 72.737079 - H51 46.211510 37.783461 71.860850 - H61 44.209513 39.197931 71.486460 - C1 59.975724 46.805462 40.158970 - C2 58.659000 46.334348 40.223335 - C3 57.737786 46.946578 41.081491 - C4 58.133296 48.029922 41.875281 - C5 59.450059 48.500247 41.811529 - C6 60.371272 47.888017 40.953374 - H11 60.686268 46.332981 39.497380 - H21 58.353552 45.498941 39.610525 - H31 56.721793 46.583652 41.130270 - H41 57.422790 48.501614 42.537484 - H51 59.755507 49.335654 42.424339 - H61 61.387226 48.251732 40.903981 - C1 78.415534 40.128607 77.310164 - C2 77.065905 39.987826 77.654448 - C3 76.218085 41.101647 77.632233 - C4 76.719895 42.356251 77.265734 - C5 78.069512 42.497049 76.922449 - C6 78.917331 41.383227 76.944664 - H11 79.069455 39.269599 77.327696 - H21 76.678471 39.019834 77.936631 - H31 75.176730 40.992663 77.896884 - H41 76.065961 43.215275 77.249201 - H51 78.456946 43.465041 76.640266 - H61 79.958699 41.492194 76.679014 - C1 67.854150 23.856106 77.997120 - C2 67.116434 25.029543 77.800466 - C3 67.766375 26.209022 77.417978 - C4 69.154033 26.215064 77.232145 - C5 69.891617 25.042004 77.429716 - C6 69.241675 23.862525 77.812203 - H11 67.352867 22.946556 78.292495 - H21 66.045759 25.024885 77.943201 - H31 67.196983 27.113914 77.265338 - H41 69.655184 27.124991 76.937686 - H51 70.962292 25.046662 77.286981 - H61 69.811200 22.957256 77.963927 - C1 57.566273 45.221994 67.701897 - C2 57.677832 44.097410 66.875630 - C3 56.860420 42.982590 67.096781 - C4 55.931451 42.992355 68.144199 - C5 55.820674 44.116431 68.970828 - C6 56.638085 45.231251 68.749676 - H11 58.197010 46.081620 67.531521 - H21 58.394065 44.089968 66.067116 - H31 56.945917 42.115522 66.458643 - H41 55.301496 42.132221 68.314937 - H51 55.104441 44.123873 69.779342 - H61 56.551806 46.098826 69.387453 - C1 56.122027 11.238654 49.191552 - C2 56.872432 12.394781 49.436733 - C3 56.224189 13.613011 49.672502 - C4 54.825540 13.675114 49.663090 - C5 54.075407 12.519313 49.417004 - C6 54.723650 11.301083 49.181235 - H11 56.622058 10.299197 49.009334 - H21 57.951499 12.346900 49.444636 - H31 56.803225 14.504587 49.862623 - H41 54.325781 14.614897 49.844402 - H51 52.996340 12.567194 49.409101 - H61 54.144342 10.409181 48.992019 - C1 66.572646 30.834141 20.526408 - C2 65.174829 30.789781 20.463235 - C3 64.432378 31.973436 20.550515 - C4 65.087745 33.201452 20.700968 - C5 66.485271 33.245568 20.765065 - C6 67.227721 32.061912 20.677785 - H11 67.145188 29.921163 20.459479 - H21 64.669093 29.842492 20.346543 - H31 63.354100 31.939126 20.500751 - H41 64.514911 34.114186 20.768821 - H51 66.991006 34.192856 20.881758 - H61 68.306290 32.096467 20.726624 - C1 68.201610 58.855535 52.010869 - C2 68.520495 60.139486 51.553013 - C3 67.545915 61.144515 51.552662 - C4 66.252448 60.865593 52.010167 - C5 65.933495 59.581583 52.467027 - C6 66.908076 58.576554 52.467378 - H11 68.953202 58.080342 52.010747 - H21 69.518542 60.354991 51.200590 - H31 67.792369 62.135212 51.200361 - H41 65.500789 61.640727 52.009293 - H51 64.935449 59.366078 52.819450 - H61 66.661689 57.585915 52.820675 - C1 11.678710 20.699025 71.435605 - C2 12.010628 19.349924 71.263534 - C3 11.080397 18.353952 71.583849 - C4 9.818248 18.707081 72.076235 - C5 9.486860 20.055943 72.249120 - C6 10.417091 21.051914 71.928805 - H11 12.396344 21.467111 71.188910 - H21 12.984126 19.077348 70.883082 - H31 11.336262 17.313289 71.450091 - H41 9.101144 17.938755 72.323744 - H51 8.513361 20.328519 72.629572 - H61 10.160697 22.092817 72.061748 - C1 72.301584 4.851604 21.435050 - C2 72.403280 4.600250 20.061613 - C3 71.244910 4.469353 19.286412 - C4 69.984844 4.589809 19.884649 - C5 69.883299 4.840177 21.258017 - C6 71.041669 4.971075 22.033217 - H11 73.195020 4.952160 22.032941 - H21 73.375368 4.507905 19.599815 - H31 71.323562 4.276451 18.226724 - H41 69.091559 4.488268 19.286688 - H51 68.911211 4.932523 21.719814 - H61 70.962865 5.164963 23.092975 - C1 68.766933 5.347804 3.141368 - C2 68.481768 4.959358 1.826971 - C3 67.611994 5.727050 1.043367 - C4 67.027386 6.883187 1.574161 - C5 67.311844 7.270931 2.888647 - C6 68.181617 6.503240 3.672250 - H11 69.437454 4.755458 3.745803 - H21 68.933205 4.067750 1.417117 - H31 67.392910 5.427788 0.029078 - H41 66.356158 7.474832 0.969814 - H51 66.860407 8.162540 3.298501 - H61 68.401408 6.803204 4.686451 - C1 67.125489 62.477693 64.884730 - C2 66.211355 61.913568 65.782490 - C3 64.913140 61.605711 65.358520 - C4 64.529057 61.861980 64.036789 - C5 65.442831 62.426880 63.139550 - C6 66.741047 62.734737 63.563520 - H11 68.126610 62.715468 65.211889 - H21 66.507723 61.715227 66.802082 - H31 64.208386 61.169596 66.050952 - H41 63.527577 61.624980 63.710151 - H51 65.146464 62.625220 62.119958 - H61 67.446160 63.170077 62.870567 - C1 62.742745 36.731337 70.462036 - C2 63.146542 37.223480 71.708870 - C3 62.492296 38.325927 72.271422 - C4 61.434254 38.936230 71.587140 - C5 61.031250 38.444663 70.340110 - C6 61.685496 37.342217 69.777558 - H11 63.247635 35.881307 70.028043 - H21 63.962412 36.752348 72.237199 - H31 62.803277 38.704825 73.233744 - H41 60.930157 39.786837 72.020937 - H51 60.215380 38.915796 69.811781 - H61 61.373723 36.962742 68.815432 - C1 58.352128 63.526848 42.012852 - C2 58.894938 64.469492 42.894119 - C3 60.223837 64.347966 43.317379 - C4 61.009926 63.283795 42.859373 - C5 60.466806 62.340863 41.979013 - C6 59.137907 62.462389 41.555753 - H11 57.327081 63.620415 41.686756 - H21 58.288771 65.290908 43.247076 - H31 60.642717 65.075814 43.996432 - H41 62.034663 63.189940 43.186375 - H51 61.072973 61.519447 41.626056 - H61 58.719337 61.734829 40.875793 - C1 53.168794 64.326337 9.981384 - C2 52.598650 65.586334 9.764141 - C3 51.588837 65.742000 8.807095 - C4 51.149168 64.637670 8.067292 - C5 51.719953 63.378143 8.283928 - C6 52.729765 63.222476 9.240974 - H11 53.947887 64.206424 10.719251 - H21 52.937325 66.438308 10.335263 - H31 51.148419 66.713887 8.640350 - H41 50.370715 64.758053 7.328818 - H51 51.381277 62.526169 7.712806 - H61 53.169543 62.250119 9.408326 - C1 39.493785 34.563114 19.728196 - C2 40.317522 35.547551 20.286939 - C3 39.886946 36.878973 20.329478 - C4 38.632634 37.225959 19.813275 - C5 37.809542 36.241759 19.253806 - C6 38.240118 34.910337 19.211267 - H11 39.826093 33.536329 19.695065 - H21 41.285003 35.279899 20.685791 - H31 40.522119 37.638106 20.761461 - H41 38.300971 38.252981 19.845679 - H51 36.842061 36.509412 18.854954 - H61 37.604300 34.150967 18.780010 - C1 3.174496 30.752925 42.901568 - C2 1.912062 30.148338 42.925817 - C3 0.977939 30.517397 43.901062 - C4 1.306250 31.491042 44.852057 - C5 2.568824 32.094758 44.828279 - C6 3.502947 31.725700 43.853035 - H11 3.895036 30.467959 42.149618 - H21 1.658405 29.397590 42.191804 - H31 0.003741 30.051615 43.918998 - H41 0.585850 31.775138 45.604479 - H51 2.822482 32.845507 45.562293 - H61 4.477004 32.192352 43.834626 - C1 20.146883 10.181185 20.496316 - C2 20.519196 11.112343 19.519495 - C3 19.548734 11.924517 18.920774 - C4 18.205958 11.805533 19.298874 - C5 17.833715 10.873846 20.274849 - C6 18.804178 10.061672 20.873571 - H11 20.895354 9.554550 20.957763 - H21 21.555207 11.204684 19.228127 - H31 19.836274 12.643494 18.167959 - H41 17.457558 12.431639 18.836582 - H51 16.797704 10.781505 20.566218 - H61 18.516567 9.343225 21.627231 - C1 24.912711 48.641116 60.711033 - C2 24.082343 49.148621 61.717402 - C3 23.300957 48.277338 62.485641 - C4 23.349940 46.898549 62.247512 - C5 24.179486 46.391352 61.240666 - C6 24.960872 47.262636 60.472427 - H11 25.515039 49.313189 60.118300 - H21 24.044911 50.212291 61.901647 - H31 22.661197 48.668935 63.262620 - H41 22.746789 46.226784 62.839768 - H51 24.216918 45.327682 61.056421 - H61 25.601454 46.870730 59.695925 - C1 60.944536 42.839509 74.678331 - C2 60.232489 43.693759 75.528683 - C3 60.363371 45.081314 75.396576 - C4 61.206298 45.614619 74.414118 - C5 61.918885 44.760403 73.564607 - C6 61.788003 43.372848 73.696714 - H11 60.843848 41.769354 74.780529 - H21 59.581651 43.282463 76.286301 - H31 59.813220 45.740173 76.051997 - H41 61.307526 46.684808 74.312761 - H51 62.569723 45.171699 72.806988 - H61 62.337614 42.713955 73.040452 - C1 22.921892 7.029901 13.070638 - C2 23.003542 5.632906 13.110496 - C3 21.862223 4.858042 12.872027 - C4 20.639254 5.480173 12.593700 - C5 20.557554 6.876936 12.554813 - C6 21.698873 7.651800 12.793282 - H11 23.802095 7.627467 13.254954 - H21 23.947136 5.152775 13.324607 - H31 21.925615 3.780345 12.901822 - H41 19.759000 4.882375 12.410355 - H51 19.613959 7.357067 12.340702 - H61 21.635532 8.729729 12.762516 - C1 16.188788 19.895434 75.407860 - C2 16.107239 20.078032 74.022270 - C3 14.948861 19.699211 73.333397 - C4 13.872033 19.137792 74.030113 - C5 13.954065 18.954410 75.415312 - C6 15.112442 19.333231 76.104185 - H11 17.082375 20.187263 75.939040 - H21 16.937702 20.511727 73.484701 - H31 14.885737 19.841077 72.264647 - H41 12.978929 18.845179 73.498542 - H51 13.123602 18.520715 75.952882 - H61 15.175084 19.192149 77.173326 - C1 44.184038 44.751574 28.937039 - C2 42.968410 45.222739 29.447042 - C3 41.958407 45.642335 28.573129 - C4 42.164032 45.590766 27.189213 - C5 43.379837 45.120554 26.679456 - C6 44.389840 44.700958 27.553369 - H11 44.963113 44.428341 29.611114 - H21 42.809393 45.262005 30.514709 - H31 41.020315 46.004835 28.966721 - H41 41.385134 45.914953 26.515383 - H51 43.538854 45.081288 25.611789 - H61 45.327755 44.337506 27.159531 - C1 42.780196 29.389619 45.814511 - C2 43.635334 30.485731 45.649800 - C3 43.103410 31.771746 45.497771 - C4 41.716348 31.961650 45.510455 - C5 40.861454 30.865530 45.674197 - C6 41.393379 29.579514 45.826225 - H11 43.190501 28.397748 45.931367 - H21 44.705502 30.339455 45.640610 - H31 43.763273 32.617341 45.371727 - H41 41.306287 32.953513 45.392630 - H51 39.791286 31.011806 45.683386 - H61 40.733272 28.733928 45.953240 - C1 15.092446 17.581072 10.479527 - C2 14.902390 18.899258 10.910938 - C3 15.345731 19.965502 10.119442 - C4 15.979128 19.713559 8.896537 - C5 16.169932 18.395544 8.465767 - C6 15.726592 17.329300 9.257263 - H11 14.750843 16.758762 11.090205 - H21 14.413184 19.093805 11.854108 - H31 15.198128 20.982359 10.451935 - H41 16.321480 20.536040 8.286500 - H51 16.659138 18.200997 7.522597 - H61 15.873446 16.312272 8.924129 - C1 30.125131 44.068367 15.540116 - C2 29.165011 43.070412 15.334918 - C3 29.079984 41.988560 16.219372 - C4 29.955076 41.904664 17.309023 - C5 30.915596 42.902016 17.513529 - C6 31.000623 43.983868 16.629076 - H11 30.190913 44.902524 14.857715 - H21 28.489396 43.135321 14.494637 - H31 28.338587 41.219313 16.061491 - H41 29.889694 41.069905 17.990732 - H51 31.591211 42.837108 18.353811 - H61 31.741620 44.753718 16.787648 - C1 79.127367 32.467222 48.065859 - C2 78.705011 33.801338 48.105892 - C3 77.586558 34.203859 47.366344 - C4 76.890461 33.272266 46.586764 - C5 77.313411 31.938627 46.546082 - C6 78.431864 31.536105 47.285630 - H11 79.990222 32.156925 48.635956 - H21 79.241587 34.520053 48.707785 - H31 77.260279 35.232873 47.398140 - H41 76.028200 33.583040 46.016018 - H51 76.776835 31.219911 45.944190 - H61 78.757549 30.506615 47.254483 - C1 58.949325 45.893095 53.907888 - C2 59.570172 45.672074 55.143020 - C3 59.671897 44.372096 55.652529 - C4 59.152775 43.293139 54.926908 - C5 58.531226 43.514365 53.692457 - C6 58.429501 44.814343 53.182947 - H11 58.870555 46.895780 53.515165 - H21 59.971273 46.504330 55.702670 - H31 60.151769 44.201667 56.604902 - H41 59.230842 42.290660 55.320311 - H51 58.130124 42.682109 53.132807 - H61 57.950331 44.984566 52.229893 - C1 50.865020 58.288178 28.566798 - C2 50.020513 59.337004 28.183884 - C3 48.747526 59.059223 27.671796 - C4 48.319047 57.732617 27.542622 - C5 49.163862 56.684047 27.924619 - C6 50.436849 56.961827 28.436708 - H11 51.846956 58.502475 28.961376 - H21 50.350713 60.360563 28.284060 - H31 48.095791 59.868485 27.377393 - H41 47.337418 57.518575 27.147127 - H51 48.833662 55.660487 27.824443 - H61 51.088277 56.152310 28.732026 - C1 38.260028 22.995914 1.403308 - C2 37.440599 22.072326 0.743480 - C3 37.886896 20.761165 0.539601 - C4 39.152622 20.373592 0.995550 - C5 39.972181 21.297370 1.654405 - C6 39.525885 22.608531 1.858284 - H11 37.915916 24.007247 1.560172 - H21 36.463808 22.371027 0.392200 - H31 37.254217 20.048533 0.031458 - H41 39.496865 19.362449 0.837713 - H51 40.948973 20.998669 2.005685 - H61 40.158433 23.320973 2.367401 - C1 30.906254 56.619399 67.794873 - C2 31.176744 57.618681 66.852471 - C3 30.315494 57.806634 65.764899 - C4 29.183754 56.995305 65.619730 - C5 28.913943 55.995620 66.561518 - C6 29.775193 55.807667 67.649090 - H11 31.570752 56.474234 68.633434 - H21 32.049520 58.245111 66.964672 - H31 30.523772 58.578229 65.038539 - H41 28.519935 57.140067 64.780555 - H51 28.041167 55.369190 66.449318 - H61 29.566236 55.036475 68.376064 - C1 67.198694 58.909230 8.795679 - C2 66.598884 57.838319 9.468902 - C3 66.171624 57.994996 10.792832 - C4 66.344175 59.222582 11.443540 - C5 66.944748 60.292930 10.770636 - C6 67.372008 60.136254 9.446705 - H11 67.528553 58.788207 7.774718 - H21 66.465133 56.891351 8.966803 - H31 65.708015 57.169050 11.311695 - H41 66.015079 59.343043 12.464819 - H51 67.078498 61.239899 11.272734 - H61 67.834854 60.962762 8.927525 - C1 69.291281 48.872254 22.068552 - C2 70.405638 48.179927 22.557167 - C3 70.387124 46.781656 22.623392 - C4 69.254254 46.075711 22.201003 - C5 68.139810 46.768082 21.713384 - C6 68.158324 48.166353 21.647158 - H11 69.305477 49.950699 22.017868 - H21 71.279962 48.724402 22.882504 - H31 71.247253 46.247686 22.999414 - H41 69.239971 44.997310 22.252683 - H51 67.265486 46.223607 21.388047 - H61 67.298283 48.700279 21.270142 - C1 74.697220 37.114282 78.284834 - C2 74.035080 38.215449 77.729089 - C3 72.643900 38.325093 77.840836 - C4 71.914860 37.333570 78.508329 - C5 72.576900 36.232179 79.063104 - C6 73.968080 36.122535 78.951357 - H11 75.770135 37.029583 78.198272 - H21 74.597474 38.980808 77.214618 - H31 72.133378 39.175151 77.412928 - H41 70.841844 37.418045 78.593921 - H51 72.014506 35.466820 79.577574 - H61 74.478702 35.272700 79.380235 - C1 54.868107 38.653568 48.597497 - C2 55.294183 39.808421 49.264299 - C3 55.714134 39.732054 50.597604 - C4 55.708008 38.500835 51.264106 - C5 55.281090 37.346432 50.597600 - C6 54.861140 37.422799 49.264296 - H11 54.543860 38.712603 47.569299 - H21 55.299547 40.758282 48.750028 - H31 56.043745 40.622881 51.111531 - H41 56.031414 38.442250 52.292601 - H51 55.275726 36.396571 51.111872 - H61 54.532370 36.531522 48.750072 - C1 67.763621 2.479212 71.819703 - C2 68.191231 2.990033 73.050988 - C3 67.286805 3.661539 73.882242 - C4 65.954770 3.822226 73.482211 - C5 65.527596 3.312277 72.250704 - C6 66.432022 2.640771 71.419450 - H11 68.461311 1.961661 71.178466 - H21 69.218730 2.865601 73.360025 - H31 67.616615 4.054658 74.832516 - H41 65.257516 4.340649 74.123226 - H51 64.500097 3.436710 71.941667 - H61 66.101776 2.246780 70.469398 - C1 22.241493 66.794740 54.856384 - C2 21.046016 67.454082 54.546615 - C3 20.944250 68.839002 54.724187 - C4 22.037959 69.564580 55.211527 - C5 23.232850 68.905098 55.522094 - C6 23.334617 67.520178 55.344522 - H11 22.319786 65.726554 54.719777 - H21 20.202325 66.894515 54.170037 - H31 20.022265 69.347622 54.484215 - H41 21.959081 70.632626 55.348932 - H51 24.076542 69.464665 55.898672 - H61 24.257187 67.011699 55.583695 - C1 7.935514 4.738571 32.735389 - C2 7.650495 3.891006 33.812537 - C3 7.172533 4.424430 35.015409 - C4 6.979589 5.805419 35.141133 - C5 7.265493 6.652813 34.064418 - C6 7.743455 6.119389 32.861545 - H11 8.304514 4.327139 31.807824 - H21 7.798719 2.825477 33.715485 - H31 6.951756 3.770333 35.845922 - H41 6.611474 6.216680 36.069131 - H51 7.117270 7.718342 34.161470 - H61 7.963347 6.773657 32.030599 - C1 51.708834 28.866050 5.359652 - C2 50.960928 27.757401 5.773641 - C3 49.571419 27.861538 5.908955 - C4 48.929815 29.074324 5.630279 - C5 49.677811 30.182959 5.217286 - C6 51.067321 30.078822 5.081973 - H11 52.780543 28.785775 5.255688 - H21 51.455720 26.821487 5.988084 - H31 48.994501 27.005898 6.227362 - H41 47.858196 29.154584 5.735239 - H51 49.183019 31.118873 5.002843 - H61 51.644147 30.934475 4.762570 - C1 71.792832 54.213394 66.093174 - C2 72.203399 52.920322 66.438503 - C3 71.448131 51.814083 66.031445 - C4 70.282295 52.000915 65.279060 - C5 69.871404 53.293856 64.934668 - C6 70.626672 54.400096 65.341725 - H11 72.375172 55.066566 66.407485 - H21 73.103162 52.775988 67.018446 - H31 71.765554 50.816577 66.297078 - H41 69.699631 51.147613 64.965686 - H51 68.971640 53.438190 64.354724 - H61 70.309572 55.397732 65.075155 - C1 13.763145 70.551672 5.512055 - C2 12.644901 69.782075 5.854259 - C3 12.662878 68.998684 7.014374 - C4 13.799099 68.984888 7.832283 - C5 14.917422 69.753656 7.489524 - C6 14.899445 70.537048 6.329410 - H11 13.749359 71.155542 4.617088 - H21 11.767996 69.793095 5.223659 - H31 11.799759 68.405834 7.278740 - H41 13.812964 68.380190 8.726695 - H51 15.794328 69.742636 8.120124 - H61 15.762486 71.130726 6.065598 - C1 55.204930 25.324298 28.688362 - C2 54.578315 26.576141 28.698012 - C3 54.800907 27.462060 29.758904 - C4 55.650115 27.096135 30.810146 - C5 56.275808 25.844115 30.800844 - C6 56.053216 24.958196 29.739952 - H11 55.032903 24.640920 27.870307 - H21 53.923601 26.858840 27.886734 - H31 54.318220 28.428136 29.765681 - H41 55.821220 27.779336 31.628550 - H51 56.930522 25.561416 31.612123 - H61 56.536824 23.992296 29.732827 - C1 29.378247 23.811382 9.330534 - C2 30.570979 23.249257 9.800912 - C3 30.722139 21.857974 9.837949 - C4 29.680565 21.028815 9.404608 - C5 28.487746 21.590952 8.935227 - C6 28.336587 22.982235 8.898190 - H11 29.261582 24.884420 9.302363 - H21 31.374883 23.888843 10.134694 - H31 31.642707 21.424522 10.199903 - H41 29.797144 19.955789 9.433776 - H51 27.683843 20.951366 8.601445 - H61 27.416105 23.415675 8.535240 - C1 78.967029 11.686827 26.682102 - C2 78.730548 12.911713 27.317383 - C3 77.435027 13.440791 27.357306 - C4 76.375988 12.744983 26.761948 - C5 76.612726 11.520789 26.125993 - C6 77.908247 10.991712 26.086070 - H11 79.966299 11.279019 26.651007 - H21 79.547400 13.448352 27.777288 - H31 77.252610 14.385239 27.848305 - H41 75.376975 13.153484 26.792369 - H51 75.795874 10.984151 25.666088 - H61 78.090407 10.046572 25.595745 - C1 5.222112 44.633218 38.718534 - C2 6.019760 44.350319 37.603377 - C3 5.768427 43.207423 36.834929 - C4 4.719445 42.347427 37.181638 - C5 3.922614 42.629889 38.297169 - C6 4.173947 43.772784 39.065617 - H11 5.416255 45.514492 39.311391 - H21 6.828708 45.014048 37.335404 - H31 6.383231 42.989878 35.974099 - H41 4.526120 41.465716 36.589155 - H51 3.113667 41.966160 38.565141 - H61 3.558325 43.990766 39.926072 - C1 36.720489 49.806267 16.448096 - C2 36.179413 49.498471 15.194162 - C3 36.978552 48.894359 14.216247 - C4 38.318766 48.598042 14.492267 - C5 38.859874 48.906697 15.745689 - C6 38.060735 49.510809 16.723604 - H11 36.104199 50.272548 17.202141 - H21 35.145275 49.726461 14.981275 - H31 36.560703 48.656067 13.249316 - H41 38.935088 48.132620 13.737711 - H51 39.894012 48.678707 15.958576 - H61 38.478551 49.748242 17.691047 - C1 55.041644 44.996472 34.017970 - C2 55.814140 43.891420 34.394745 - C3 55.241376 42.614321 34.423902 - C4 53.896115 42.442274 34.076284 - C5 53.123621 43.547343 33.700508 - C6 53.696385 44.824442 33.671351 - H11 55.483350 45.981471 33.995881 - H21 56.852198 44.023912 34.662369 - H31 55.837728 41.761814 34.713615 - H41 53.454411 41.457292 34.099373 - H51 52.085563 43.414851 33.432884 - H61 53.100031 45.676932 33.380638 - C1 7.907062 43.732061 33.766385 - C2 7.823911 43.336073 32.426187 - C3 7.581114 44.288084 31.428883 - C4 7.421468 45.636083 31.771777 - C5 7.503687 46.031727 33.111866 - C6 7.746484 45.079716 34.109171 - H11 8.093934 42.997709 34.535554 - H21 7.947670 42.296205 32.161425 - H31 7.518001 43.982568 30.394952 - H41 7.233663 46.370091 31.002500 - H51 7.379927 47.071595 33.376629 - H61 7.810529 45.385576 35.143210 - C1 13.834675 62.995255 31.630445 - C2 15.112219 62.518007 31.314268 - C3 15.357198 61.139950 31.285353 - C4 14.324634 60.239142 31.572614 - C5 13.047608 60.716459 31.889643 - C6 12.802628 62.094515 31.918558 - H11 13.645899 64.058111 31.653111 - H21 15.908796 63.212853 31.092019 - H31 16.342551 60.771939 31.040437 - H41 14.513927 59.176354 31.550800 - H51 12.251030 60.021613 32.111892 - H61 11.816757 62.462457 32.162621 - C1 71.467076 24.321086 20.188365 - C2 70.683358 23.318198 19.605398 - C3 71.295432 22.206393 19.014513 - C4 72.691225 22.097476 19.006593 - C5 73.474714 23.100715 19.588652 - C6 72.862640 24.212520 20.179537 - H11 70.994959 25.178737 20.643726 - H21 69.606459 23.401788 19.611976 - H31 70.690650 21.432332 18.565729 - H41 73.163112 21.240175 18.550324 - H51 74.551612 23.017124 19.582074 - H61 73.467651 24.986230 20.629229 - C1 74.854391 15.783596 15.518567 - C2 76.031800 15.585025 14.787725 - C3 76.082888 15.937131 13.433730 - C4 74.956568 16.487808 12.810577 - C5 73.779141 16.685413 13.541161 - C6 73.728053 16.333307 14.895156 - H11 74.814934 15.511647 16.562741 - H21 76.901040 15.160753 15.268513 - H31 76.991585 15.784808 12.870343 - H41 74.996007 16.758791 11.766145 - H51 72.909902 17.109685 13.060373 - H61 72.819374 16.486596 15.458800 - C1 73.122618 7.854637 19.294659 - C2 72.297384 7.250458 18.338725 - C3 72.567047 7.417799 16.975212 - C4 73.661943 8.189320 16.567631 - C5 74.486391 8.794112 17.523479 - C6 74.216728 8.626771 18.886993 - H11 72.914353 7.725855 20.346255 - H21 71.452986 6.654687 18.653035 - H31 71.930913 6.950810 16.237924 - H41 73.869422 8.318714 15.515949 - H51 75.330789 9.389883 17.209169 - H61 74.853647 9.093147 19.624365 - C1 2.985176 15.612917 64.586507 - C2 2.282687 15.000754 63.541702 - C3 2.901074 14.809130 62.300425 - C4 4.221948 15.229669 62.103952 - C5 4.923879 15.842561 63.148361 - C6 4.305493 16.034185 64.389639 - H11 2.508052 15.761032 65.543706 - H21 1.263821 14.675696 63.693321 - H31 2.359330 14.335957 61.494845 - H41 4.698514 15.082283 61.146358 - H51 5.942746 16.167619 62.996743 - H61 4.847794 16.506628 65.195615 - C1 5.006051 77.680375 26.601879 - C2 6.131870 78.057097 27.343809 - C3 7.213237 77.177030 27.470379 - C4 7.168783 75.920241 26.855018 - C5 6.042714 75.543342 26.114039 - C6 4.961348 76.423409 25.987469 - H11 4.171911 78.359027 26.504626 - H21 6.166568 79.026930 27.818110 - H31 8.082074 77.468211 28.041932 - H41 8.002673 75.241412 26.953222 - H51 6.008016 74.573509 25.639738 - H61 4.092760 76.132405 25.414964 - C1 74.943486 27.716123 28.576874 - C2 74.440202 26.443085 28.283738 - C3 73.178649 26.063187 28.757083 - C4 72.420381 26.956329 29.523563 - C5 72.924094 28.228762 29.817369 - C6 74.185646 28.608659 29.344025 - H11 75.916639 28.008916 28.212103 - H21 75.024835 25.754133 27.691885 - H31 72.790129 25.081442 28.530001 - H41 71.447656 26.662930 29.889005 - H51 72.339460 28.917713 30.409223 - H61 74.573738 29.591009 29.570436 - C1 23.719511 40.242223 11.064073 - C2 24.323332 39.218357 10.324513 - C3 25.335655 39.521658 9.406308 - C4 25.744157 40.848827 9.227662 - C5 25.139708 41.872519 9.966464 - C6 24.127385 41.569218 10.884669 - H11 22.938485 40.008276 11.771944 - H21 24.008701 38.194316 10.462678 - H31 25.802050 38.731565 8.836602 - H41 26.524555 41.082600 8.519033 - H51 25.454339 42.896560 9.828299 - H61 23.661618 42.359485 11.455133 - C1 75.550908 48.414066 3.044270 - C2 76.727555 47.725722 3.362917 - C3 77.624638 48.265909 4.292074 - C4 77.345073 49.494439 4.902584 - C5 76.169063 50.183007 4.583199 - C6 75.271980 49.642821 3.654042 - H11 74.859260 47.997575 2.327352 - H21 76.943080 46.777595 2.892445 - H31 78.531811 47.734271 4.538520 - H41 78.037358 49.911154 5.618765 - H51 75.953538 51.131135 5.053671 - H61 74.364171 50.174233 3.408334 - C1 2.118900 68.274556 65.655093 - C2 3.301933 67.768490 65.103566 - C3 3.293418 66.535948 64.439745 - C4 2.101870 65.809472 64.327451 - C5 0.919318 66.315115 64.879746 - C6 0.927833 67.547657 65.543567 - H11 2.125618 69.224984 66.167397 - H21 4.221174 68.329149 65.189587 - H31 4.205941 66.146179 64.013461 - H41 2.095633 64.858621 63.815915 - H51 0.000077 65.754457 64.793726 - H61 0.014829 67.937850 65.969083 - C1 75.899323 69.201341 7.124091 - C2 75.601985 69.394991 8.478322 - C3 75.378498 68.291644 9.310529 - C4 75.452350 66.994647 8.788506 - C5 75.748711 66.801204 7.434296 - C6 75.972197 67.904552 6.602089 - H11 76.071293 70.052361 6.482214 - H21 75.545580 70.395556 8.881346 - H31 75.150124 68.441189 10.355430 - H41 75.279403 66.143834 9.430403 - H51 75.805115 65.800639 7.031271 - H61 76.201549 67.754799 5.557167 - C1 51.945333 67.492308 17.935227 - C2 51.765445 67.428284 19.322091 - C3 51.774692 68.602730 20.083986 - C4 51.963825 69.841199 19.459016 - C5 52.144613 69.904985 18.072516 - C6 52.135366 68.730539 17.310622 - H11 51.938581 66.586436 17.347719 - H21 51.618901 66.472922 19.804324 - H31 51.634899 68.553239 21.153726 - H41 51.971477 70.746833 20.046888 - H51 52.291157 70.860347 17.590283 - H61 52.274259 68.780267 16.240516 - C1 63.199160 29.800629 49.859610 - C2 63.888360 29.106168 50.860900 - C3 65.287511 29.136626 50.897500 - C4 65.997463 29.861545 49.932810 - C5 65.308297 30.555058 48.931199 - C6 63.909146 30.524600 48.894600 - H11 62.120069 29.776776 49.831209 - H21 63.340742 28.547349 51.605598 - H31 65.818984 28.601660 51.670600 - H41 67.076588 29.884451 49.960890 - H51 65.855915 31.113878 48.186501 - H61 63.377639 31.060513 48.121821 - C1 36.483801 75.804887 14.595253 - C2 35.278751 76.374641 14.167369 - C3 34.928335 76.335689 12.812532 - C4 35.782970 75.726983 11.885579 - C5 36.988214 75.158206 12.313380 - C6 37.338630 75.197158 13.668217 - H11 36.754185 75.835308 15.640136 - H21 34.619002 76.843754 14.882494 - H31 33.998203 76.774380 12.482774 - H41 35.512780 75.697539 10.840613 - H51 37.647963 74.689093 11.598254 - H61 38.268569 74.757489 13.998058 - C1 70.698397 43.827631 66.227920 - C2 71.014925 45.120813 66.660752 - C3 72.331057 45.436591 67.018481 - C4 73.330662 44.459189 66.943379 - C5 73.013872 43.166027 66.511512 - C6 71.697739 42.850248 66.153783 - H11 69.683226 43.584045 65.952407 - H21 70.243948 45.875160 66.718158 - H31 72.575252 46.434525 67.351400 - H41 74.345571 44.702794 67.219857 - H51 73.784849 42.411679 66.454106 - H61 71.453807 41.852296 65.819899 - C1 57.208831 27.297751 7.825242 - C2 57.530329 25.950944 8.031642 - C3 56.546531 24.965961 7.883850 - C4 55.241236 25.327786 7.529658 - C5 54.919705 26.674470 7.324250 - C6 55.903502 27.659453 7.472042 - H11 57.967545 28.057411 7.939627 - H21 58.537480 25.671584 8.304306 - H31 56.794968 23.926941 8.042129 - H41 54.482489 24.568003 7.416265 - H51 53.912554 26.953831 7.051586 - H61 55.655099 28.698596 7.312771 - C1 44.040163 74.312204 76.314010 - C2 42.819789 74.390229 76.995516 - C3 42.452239 75.577945 77.639045 - C4 43.305064 76.687635 77.601067 - C5 44.525613 76.609188 76.920451 - C6 44.893163 75.421472 76.276922 - H11 44.323754 73.396016 75.818036 - H21 42.161445 73.534372 77.024381 - H31 41.510305 75.638276 78.163884 - H41 43.021648 77.603401 78.097931 - H51 45.183957 77.465045 76.891586 - H61 45.834922 75.361563 75.751194 - C1 21.348389 54.169732 52.154683 - C2 21.701005 52.880255 52.570331 - C3 23.050659 52.525957 52.683456 - C4 24.047697 53.461135 52.380933 - C5 23.695007 54.750048 51.964462 - C6 22.345353 55.104346 51.851337 - H11 20.307440 54.442800 52.067079 - H21 20.931893 52.158840 52.804358 - H31 23.322495 51.531474 53.005087 - H41 25.088572 53.187503 52.467714 - H51 24.464119 55.471463 51.730435 - H61 22.073591 56.099393 51.530529 - C1 26.197950 69.277423 8.235662 - C2 27.259753 69.918617 7.586590 - C3 28.327724 69.167228 7.081869 - C4 28.333892 67.774644 7.226220 - C5 27.272677 67.133782 7.876030 - C6 26.204706 67.885171 8.380751 - H11 25.374490 69.857033 8.625253 - H21 27.254836 70.992943 7.474602 - H31 29.146266 69.661944 6.580290 - H41 29.157939 67.195366 6.837367 - H51 27.277594 66.059456 7.988018 - H61 25.385575 67.390124 8.881593 - C1 67.455021 39.524735 72.123171 - C2 68.519078 40.144181 71.456897 - C3 69.110328 39.521178 70.351374 - C4 68.637522 38.278730 69.912124 - C5 67.574272 37.659067 70.578947 - C6 66.983022 38.282069 71.684470 - H11 66.999317 40.005102 72.976046 - H21 68.883558 41.103027 71.795289 - H31 69.930512 39.999658 69.836890 - H41 69.094033 37.798145 69.059798 - H51 67.209793 36.700220 70.240555 - H61 66.162031 37.803807 72.198405 - C1 4.772877 61.080316 30.441400 - C2 5.330659 61.713812 29.324524 - C3 5.046592 63.060692 29.069354 - C4 4.204744 63.774076 29.931060 - C5 3.646374 63.140317 31.047172 - C6 3.930440 61.793437 31.302342 - H11 4.991693 60.041417 30.637927 - H21 5.980663 61.163728 28.659961 - H31 5.477780 63.549507 28.208264 - H41 3.985340 64.812711 29.733769 - H51 2.996370 63.690401 31.711735 - H61 3.499841 61.304886 32.164196 - C1 76.374200 27.099629 38.604675 - C2 77.400333 26.149561 38.670050 - C3 77.533476 25.340145 39.804514 - C4 76.640487 25.480795 40.873603 - C5 75.615163 26.431378 40.808507 - C6 75.482020 27.240795 39.674043 - H11 76.271807 27.724133 37.729847 - H21 78.088983 26.040509 37.845059 - H31 78.324519 24.606588 39.854351 - H41 76.743689 24.856807 41.748710 - H51 74.926514 26.540431 41.633498 - H61 74.690168 27.973836 39.623927 - C1 47.762159 7.110335 60.494537 - C2 48.347009 5.929705 60.967733 - C3 48.816273 4.969746 60.063212 - C4 48.700688 5.190416 58.685493 - C5 48.115067 6.370450 58.212521 - C6 47.645802 7.330409 59.117043 - H11 47.399902 7.850494 61.192211 - H21 48.436811 5.759592 62.030625 - H31 49.268333 4.059474 60.428429 - H41 49.062174 4.449662 57.988044 - H51 48.025265 6.540563 57.149630 - H61 47.194514 8.241277 58.751601 - C1 23.350138 77.181586 56.994509 - C2 23.602396 78.262954 57.847071 - C3 24.637143 79.159069 57.553528 - C4 25.419632 78.973817 56.407423 - C5 25.167923 77.892067 55.555604 - C6 24.133176 76.995952 55.849147 - H11 22.552320 76.490266 57.221172 - H21 22.998387 78.406357 58.731010 - H31 24.830952 79.993792 58.210804 - H41 26.217999 79.664755 56.181503 - H51 25.771932 77.748664 54.671665 - H61 23.938818 76.161611 55.191128 - C1 61.748925 34.659583 28.793291 - C2 62.183774 34.457279 30.108521 - C3 61.303398 34.666471 31.176729 - C4 59.988173 35.077966 30.929707 - C5 59.553810 35.281110 29.614718 - C6 60.434185 35.071918 28.546510 - H11 62.428086 34.498602 27.969495 - H21 63.198272 34.139213 30.299225 - H31 61.638735 34.509385 32.191229 - H41 59.309497 35.239787 31.753744 - H51 58.539311 35.599177 29.424014 - H61 60.098363 35.228164 27.531769 - C1 20.424924 22.860619 14.405888 - C2 19.964320 21.541982 14.311586 - C3 20.787183 20.482828 14.712808 - C4 22.070651 20.742310 15.208332 - C5 22.531401 22.060691 15.301678 - C6 21.708538 23.119845 14.900456 - H11 19.790381 23.677427 14.096059 - H21 18.973906 21.341673 13.929881 - H31 20.431312 19.465711 14.640932 - H41 22.705340 19.925247 15.517205 - H51 23.521815 22.261000 15.683383 - H61 22.064263 24.137217 14.973288 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT deleted file mode 100644 index f0e39ec90a..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.TXT +++ /dev/null @@ -1,5 +0,0 @@ -You can use packmol to create a file containing the atomic coordinates -for a system of ethylene mixed with benzene using this command: - -packmol < mix_ethylene+benzene.inp - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz deleted file mode 100644 index 1a727ff40c..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz +++ /dev/null @@ -1,14 +0,0 @@ -12 - Benzene -C1 5.274 1.999 -8.568 -C2 6.627 2.018 -8.209 -C3 7.366 0.829 -8.202 -C4 6.752 -0.379 -8.554 -C5 5.399 -0.398 -8.912 -C6 4.660 0.791 -8.919 -H11 4.704 2.916 -8.573 -H21 7.101 2.950 -7.938 -H31 8.410 0.844 -7.926 -H41 7.322 -1.296 -8.548 -H51 4.925 -1.330 -9.183 -H61 3.616 0.776 -9.196 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz deleted file mode 100644 index 35326fe81f..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz +++ /dev/null @@ -1,8 +0,0 @@ -6 - Ethylene -C1 -0.6695 0.000000 0.000000 -C2 0.6695 0.000000 0.000000 -H11 -1.234217 -0.854458 0.000000 -H12 -1.234217 0.854458 0.000000 -H21 1.234217 -0.854458 0.000000 -H22 1.234217 0.854458 0.000000 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp deleted file mode 100644 index 76202ebf30..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp +++ /dev/null @@ -1,31 +0,0 @@ -# -# A mixture of ethylene and benzene -# - -# All the atoms from diferent molecules will be separated at least 2.0 -# Anstroms at the solution. - -tolerance 2.0 - -# The file type of input and output files is XYZ - -filetype xyz - -# The name of the output file - -output system.xyz - -# 1000 water molecules and 500 urea molecules will be put in a box -# defined by the minimum coordinates x, y and z = 0. 0. 0. and maximum -# coordinates 80. 80. 80. That is, they will be put in a cube of side -# 80. (the keyword "inside cube 0. 0. 0. 80.") could be used as well. - -structure ethylene.xyz - number 1000 - inside box 0. 0. 0. 80. 80. 80. -end structure - -structure benzene.xyz - number 500 - inside box 0. 0. 0. 80. 80. 80. -end structure diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt deleted file mode 100644 index 1066f810d7..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt +++ /dev/null @@ -1,58 +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 the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - -# ------------------------------- Run Section ------------------------------- - - -# -- minimization protocol -- - -minimize 1.0e-4 1.0e-6 100000 400000 - -# -- simulation protocol -- - -timestep 1.0 - -print "---------------------------------------------------------------------------" -print "First, use Langevin dynamics to randomize the initial shape of the molecules" -print "(This is not really necessary, but it seems to speed up equilibration.)" -print "---------------------------------------------------------------------------" - -fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K -fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 barr -run 2000 -unfix fxlan -unfix fxnph - -print "---------------------------------------------------------------------------" -print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" -print "---------------------------------------------------------------------------" -dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz -# temperature: 300 K, pressure: 50 barr -fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0 -thermo 100 -#thermo_modify flush yes - -run 200000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt deleted file mode 100644 index 2f3b81c186..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt +++ /dev/null @@ -1,51 +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 the file as a script using ./README_setup.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" - -# OPLSAA atom charges are stored in a separate file. -# Load that file now: - -include "system.in.charges" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" - - -# (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 5000 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 - -run 200000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT deleted file mode 100644 index d58e74707d..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README.TXT +++ /dev/null @@ -1,81 +0,0 @@ -This example is a simple simulation of many long alkane chains (hexadecane) in a -box at room temperature and atmospheric pressure. Please read "WARNING.TXT". - - -NOTE: This particular file contains instructions for how to build molecules - using the OPLSAA force-field. However, moltemplate is not limited to - OPLSAA. You can use other force-fields, or define your own force-fields - (or provide a list of bonded interactions explicitly). - - --------- INSTRUCTIONS: --------- - -1) Download the "oplsaa.prm" file containing the OPLS force field -parameters. I do not have permission to distribute those parameters, -but you can download them from one of these URLS: -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -2) Create the "oplsaa_subset.prm" file by making a copy of the "oplsaa.prm" -file, renaming it to "oplsaa_subset.prm", and deleting the atoms you don't need. -For example, if you are building a simple alkane chain, you would delete every -line beginning with the word "atom", except for these three lines: - -atom 80 13 CT "Alkane CH3-" 6 12.011 4 -atom 81 13 CT "Alkane -CH2-" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - -(Leave the rest of the file unmodified.) - - -3) Create the "oplsaa.lt" file using this command: - -oplsaa_moltemplate.py oplsaa_subset.prm - - (Credit to Jasen Lambert for contributing this useful script.) - - -4) Create the "system.data", "system.in.init", and "system.in.settings" -files which LAMMPS will read by running: - -moltemplate.sh system.lt - - -5) -To run LAMMPS, you must make sure LAMMPS was built 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 - - -6) Run LAMMPS in this order: - -lmp_g++ -i run.in.min -lmp_g++ -i run.in.npt -lmp_g++ -i run.in.nvt - -(Replace "lmp_g++" with the name of the LAMMPS executable you are using.) - ----- Details ---- - -The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains -use the OPLSAA force-field. This means that when we define these molecules, -we only specify the atom names, bond list, and coordinates. -We do not have to list the atom charges, angles, dihedrals, or impropers. -The rules for creating atomic charge and angle topology are contained in -the "oplsaa.lt" file created by step 3) above. The "ch2group.lt", -"ch3group.lt", and "hexadecane.lt" files all refer to "oplsaa.lt", -(as well as the "OPLSAA" force-field object which it defines). Excerpt: - -import "oplsaa.lt" -CH2 inherits OPLSAA { ... -CH3 inherits OPLSAA { ... -Hexadecane inherits OPLSAA { ... - -Alternatively, you can manually define a list of angles, dihedrals, and -improper interactions in these files, instead of asking the force-field -to generate them for you. You can also specify some of the angles and -dihedrals explicitly, and let the force-field handle the rest. -(Many of the molecule examples which come with moltemplate do this.) - - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh deleted file mode 100755 index 2e4ecb9acc..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_setup.sh +++ /dev/null @@ -1,34 +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 - - # Create the "oplsaa.lt" file which moltemplate will need - - cd oplsaa_lt_generator/ - oplsaa_moltemplate.py oplsaa_subset.prm - mv -f oplsaa.lt .. - cd .. - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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/ - - # Optional: - # Delete the "oplsaa.lt" file: - rm -f oplsaa.lt - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/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/force_field_OPLSAA/hexadecane/WARNING.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/WARNING.TXT deleted file mode 100644 index c92b2592a6..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/WARNING.TXT +++ /dev/null @@ -1,15 +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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force field - - -CH2 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:81 0.00 0.000 0.000 0.000 - $atom:H1 $mol:... @atom:85 0.00 0.000 0.63104384422426 0.892430762954 - $atom:H2 $mol:... @atom:85 0.00 0.000 0.63104384422426 -0.892430762954 - } - - # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt". Excerpt: - # @atom:80 12.011 #CT "Alkane CH3-" 6 partial charge=-0.18 - # @atom:81 12.011 #CT "Alkane -CH2-" 6 partial charge=-0.12 - # @atom:85 1.008 #HC "Alkane H-C" 1 partial charge=0.06 - # In this example, atomic charges are generated by atom type (according to - # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - - # 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 - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH2.move(0,0.4431163,0) - - - - -######### (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/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt deleted file mode 100644 index 7bb5794b91..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt +++ /dev/null @@ -1,58 +0,0 @@ - -import "oplsaa.lt" # <-- defines the "OPLSAA" force field - - -CH3 inherits OPLSAA { - - # atom-id mol-id atom-type charge x y z - - write("Data Atoms") { - $atom:C $mol:... @atom:80 0.00 0.000000 0.000000 0.000000 - $atom:H1 $mol:... @atom:85 0.00 0.000000 0.6310438442242609 0.8924307629540046 - $atom:H2 $mol:... @atom:85 0.00 0.000000 0.6310438442242609 -0.8924307629540046 - $atom:H3 $mol:... @atom:85 0.00 -0.8924307629540046 -0.6310438442242609 0.000000 - } - - # Atom type numbers (@atom:80,@atom:85) are defined in "oplsaa.lt". Excerpt: - # @atom:80 12.011 #CT "Alkane CH3-" 6 partial charge=-0.18 - # @atom:81 12.011 #CT "Alkane -CH2-" 6 partial charge=-0.12 - # @atom:85 1.008 #HC "Alkane H-C" 1 partial charge=0.06 - # In this example, atomic charges are generated by atom type (according to - # rules in oplsaa.lt), and can be omitted. Just leave them as "0.00" for now. - # The "..." in "$mol:..." tells moltemplate that this molecule may be part - # of a larger molecule, and (if so) to use the larger parent object's - # molecule id number as it's own. - - # 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 $atom:H3 - } - -} # CH3 - - - -# Optional: Shift all the coordinates in the +Y direction by 0.4431163. -# This way, the carbon atom is no longer located at 0,0,0, but the -# axis of an alkane chain containing this monomer is at 0,0,0. -# (This makes it more convenient to construct a polymer later. -# If this is confusing, then simply add 0.4431163 to the Y -# coordinates in the "Data Atoms" section above.) - -CH3.move(0,0.4431163,0) - - - - -######### (scratchwork calculations for the atomic coordinates) ######### -# Lcc = 1.5350 # length of the C-C bond (Sp3) -# Lch = 1.0930 # length of the C-H bond -# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) -# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 -# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 -# # 0.5*DeltaYc = 0.4431163316030377 -# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 -# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt deleted file mode 100644 index 96e9e6b4bf..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt +++ /dev/null @@ -1,79 +0,0 @@ -# This example looks complicated because I split the -# hexadecane molecule into individual CH2 and CH3 monomers. -# -# I defined it this way so that you can easily modify -# it to change the length of the alkane chain. - - -import "oplsaa.lt" # load the "OPLSAA" force-field information -import "ch2group.lt" # load the definition of the "CH2" object -import "ch3group.lt" # load the definition of the "CH3" object - - - -Hexadecane inherits OPLSAA { - - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - - - # Now create an array of 16 "CH2" objects distributed along the X axis - - monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) - - # Each monomer is rotated 180 degrees with respect to the previous - # monomer, and then moved 1.2533223 Angstroms down the X axis. - - # ---- Now, modify the ends: --- - # Delete the CH2 groups at the beginning and end, and replace them with CH3. - - delete monomers[0] - delete monomers[15] - - monomers[0] = new CH3 - monomers[15] = new CH3 - - # Move the CH3 groups to the correct location at either end of the chain: - - monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) - # Note: 18.7998345 = (16-1) * 1.2533223 - - - # Now add a list of bonds connecting the carbon atoms together: - - write('Data Bond List') { - $bond:b1 $atom:monomers[0]/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:monomers[15]/C - } - -} # 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/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 5b6e32d845..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,108 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the -"ethylene" example. (However, these instructions should work -for other molecules too.) - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with ethylene, you would delete every line -beginning with the word "atom", except for these two lines: - - -atom 80 13 CT "Alkane CH3-" 6 12.011 4 -atom 81 13 CT "Alkane -CH2-" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "88", "89", "47", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "ethyelene.lt": - -import "oplsaa.lt" -Ethylene inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Jason Lambert and Andrew Jewett -December 14 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index 1260acdbd3..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,151 +0,0 @@ -# This file is a heavily redacted version of the "oplsaa.prm" file distributed -# with TINKER (Downloaded April, 2014). This version only contains information -# relevant to alkane chains. The complete version of that file works with most -# small organic molecules and you can use that file with moltemplate too. -# Unfortunately, I do not own or have permission to distribute that file. -# You can download the latest complete version of that file here: -# -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# -# When building your own molecules, you should download this file, and delete -# only the lines from the "atoms" section which you don't need. (But leave the -# rest of that file alone. I deleted other sections of this file here in order -# to reduce the file size, but this is not necessary.) -# -# Rename the resulting file "oplsaa_subset.prm" -# -# Then you can create an oplsaa.lt file (which moltemplate.sh needs) this way: -# oplsaa_moltemplate.py oplsaa_subset.prm -# -# Then copy the newly created "oplsa.lt" file to the directory where you -# plan to run moltemplate, and run moltemplate: -# moltemplate system.lt - - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 80 13 CT "Alkane CH3-" 6 12.011 4 -atom 81 13 CT "Alkane -CH2-" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 80 3.5000 0.0660 -vdw 81 3.5000 0.0660 -vdw 85 2.5000 0.0300 - - -bond 13 13 268.00 1.5290 -bond 13 46 340.00 1.0900 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 13 13 13 58.35 112.70 -angle 46 13 46 33.00 107.80 -angle 13 13 46 37.50 110.70 - - - ############################ - ## ## - ## Torsional Parameters ## - ## ## - ############################ - - - ################################################################### - ## ## - ## Alternative Torsional Parameter Values for Use with OPLS-AA ## - ## ## - ## For some torsions, OPLS-AA has multiple possible parameter ## - ## values; the list below shows functional groups for which ## - ## these alternate (commented) values should be preferred; the ## - ## values are in the same order as in the full parameter list ## - ## ## - ## 13 13 13 13 hydrocarbon (default) ## - ## 13 13 13 13 perfluoroalkane ## - ## ## - ################################################################### - - -torsion 0 13 13 13 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3 -#torsion 0 13 13 13 -1.336 0.0 1 0.000 180.0 2 0.000 0.0 3 -torsion 13 13 13 13 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3 -#torsion 13 13 13 13 6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4 -torsion 13 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 -torsion 46 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3 - - - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 80 -0.1800 -charge 81 -0.1200 -charge 85 0.0600 - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt deleted file mode 100644 index 4e0cfaec69..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/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/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.npt deleted file mode 100644 index 1b1a28fabc..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.npt +++ /dev/null @@ -1,87 +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 the file as a script using ./README_setup.sh) - -# ------------------------------- Initialization Section -------------------- - -include system.in.init - -# ------------------------------- Atom Definition Section ------------------- - -read_data system.data - -# ------------------------------- Settings Section -------------------------- - -include system.in.settings -include system.in.charges - -# ------------------------------- Run Section ------------------------------- - -# To avoid 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 4000 - -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 50000 -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 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 - -timestep 1.0 -run 100000 - -write_data system_after_eq3_npt.data - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.nvt deleted file mode 100644 index 38815745c5..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/hexadecane/run.in.nvt +++ /dev/null @@ -1,44 +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 the file as a script using ./README_setup.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 -include system.in.charges - -# ------------------------------- 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/force_field_OPLSAA/methane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README.TXT deleted file mode 100644 index d323e7c71c..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README.TXT +++ /dev/null @@ -1,33 +0,0 @@ -This example contains a mixture of water(SPCE) and methane. -The methane molecules use OPLSAA force-field, but the water molecules do not. - ----- Details ---- - -The methane molecules in this example use the OPLSAA force-field. This means -that when we define "Methane", we only specify the atom names, bond list, -and coordinates. We then use oplsaa_moltemplate.py and moltemplate.sh to load -the OPLSAA force-field parameters (and atom charges) for the Methane molecule -from an external file ("oplsaa.lt". Read the "oplsaa_lt_generator/README.TXT" -file for details.) Consequently, the "moltemplate_files/methane.lt" file -contains these lines which refer to OPLSAA: - -import "oplsaa.lt" -Methane inherits OPLSAA { ... - -However the "SPCE" (water) molecules does NOT use a database to look up the -force-field parameters for this tiny molecule. -Instead, the "moltemplate_files/spce.lt" file declares all of the angle -interactions, atom properties and force-field parameters for water explicitly. -(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".) - - --------- Instructions: --------- - -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/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh deleted file mode 100755 index 2c3c217135..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_setup.sh +++ /dev/null @@ -1,36 +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 - - # Create the "oplsaa.lt" file which moltemplate will need - - cd oplsaa_lt_generator/ - oplsaa_moltemplate.py oplsaa_subset.prm - mv -f oplsaa.lt .. - cd .. - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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/ - - # Optional: - # Delete the "oplsaa.lt" file: - rm -f oplsaa.lt - - - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/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/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt deleted file mode 100644 index bb8f0469cf..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/methane.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "oplsaa.lt" - -# Atom type numbers are from the "oplsaa_subset.prm" -# file used to generate "oplsaa.lt". - -# atom 83 13 CT "Methane CH4" -# atom 85 46 HC "Alkane H-C" - -Methane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 - $atom:H2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 - $atom:H3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 - $atom:H4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 - } - - # Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - $bond:CH4 $atom:C $atom:H4 - } - -} # Methane diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 3336341da8..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,108 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the "Methane" -molecule. (However, these instructions should work for other molecules too.) - ---- Instructions --- - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with methane, you would delete every line -beginning with the word "atom", except for these two lines: - - -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "methane.lt": - -import "oplsaa.lt" -Methane inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Andrew Jewett and Jason Lambert -May, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index 5f982059b3..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,115 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation -# (I also deleted some other lines from that file data to reduce the file size, -# but doing that is not necessary.) -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - -# Note: -# In this example, I am only using OPLSAA to lookup force-field parameters -# for methane. (The water molecules in this example do not need OPLSAA.) -# So I deleted all of the lines beginning with "atom" except these two: - -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 83 3.5000 0.0660 -vdw 85 2.5000 0.0300 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 13 46 340.00 1.0900 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 46 13 46 33.00 107.80 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 83 -0.2400 -charge 85 0.0600 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/system.lt deleted file mode 100644 index 7c846cd937..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/moltemplate_files/system.lt +++ /dev/null @@ -1,15 +0,0 @@ -import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 103.5 xlo xhi - 0.0 103.5 ylo yhi - 0.0 103.5 zlo zhi -} - -# Now add methane molecules: - -methanes = new Methane [10].move(0, 0, 10.35) - [10].move(0, 10.35, 0) - [10].move(10.35, 0, 0) - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.npt deleted file mode 100644 index 208d4b681f..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.npt +++ /dev/null @@ -1,51 +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 the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- 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. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -#unfix fShakeSPCE -thermo 500 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -#include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 2500 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 - -run 500000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/run.in.nvt deleted file mode 100644 index a4f382118f..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/methane/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 the file as a script using ./README_setup.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 "reagd_restart" commands were buggy in 2012, -# but they should work also. I prefer "write_data" and "read_data".) - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 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 - -run 50000 - -write_restart system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT deleted file mode 100644 index d323e7c71c..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README.TXT +++ /dev/null @@ -1,33 +0,0 @@ -This example contains a mixture of water(SPCE) and methane. -The methane molecules use OPLSAA force-field, but the water molecules do not. - ----- Details ---- - -The methane molecules in this example use the OPLSAA force-field. This means -that when we define "Methane", we only specify the atom names, bond list, -and coordinates. We then use oplsaa_moltemplate.py and moltemplate.sh to load -the OPLSAA force-field parameters (and atom charges) for the Methane molecule -from an external file ("oplsaa.lt". Read the "oplsaa_lt_generator/README.TXT" -file for details.) Consequently, the "moltemplate_files/methane.lt" file -contains these lines which refer to OPLSAA: - -import "oplsaa.lt" -Methane inherits OPLSAA { ... - -However the "SPCE" (water) molecules does NOT use a database to look up the -force-field parameters for this tiny molecule. -Instead, the "moltemplate_files/spce.lt" file declares all of the angle -interactions, atom properties and force-field parameters for water explicitly. -(Consequently, it makes no mention of "oplsaa.lt" or "OPLSAA".) - - --------- Instructions: --------- - -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/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_run.sh deleted file mode 100755 index 9f923a6c7e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh deleted file mode 100755 index 2c3c217135..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_setup.sh +++ /dev/null @@ -1,36 +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 - - # Create the "oplsaa.lt" file which moltemplate will need - - cd oplsaa_lt_generator/ - oplsaa_moltemplate.py oplsaa_subset.prm - mv -f oplsaa.lt .. - cd .. - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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/ - - # Optional: - # Delete the "oplsaa.lt" file: - rm -f oplsaa.lt - - - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/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/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt deleted file mode 100644 index bb8f0469cf..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "oplsaa.lt" - -# Atom type numbers are from the "oplsaa_subset.prm" -# file used to generate "oplsaa.lt". - -# atom 83 13 CT "Methane CH4" -# atom 85 46 HC "Alkane H-C" - -Methane inherits OPLSAA { - - # atomID molID atomTyle charge X Y Z - write('Data Atoms') { - $atom:C $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 - $atom:H1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 - $atom:H2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 - $atom:H3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 - $atom:H4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 - } - - # Charges will be assigned by OPLSAA, so we leave them 0.0 here. - # - # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. - # The "." simply means this molecule is not a part of a larger molecule.) - - write('Data Bond List') { - $bond:CH1 $atom:C $atom:H1 - $bond:CH2 $atom:C $atom:H2 - $bond:CH3 $atom:C $atom:H3 - $bond:CH4 $atom:C $atom:H4 - } - -} # Methane diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 0bc46d88c8..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,111 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the "Methane" -molecule. (However, these instructions should work for other molecules too.) -Note that the "SPCE" (water) molecules in this example, do NOT use the OPLSAA -database to look up the force-field parameters, so I did not include water -atom types in the "oplsaa_subset.prm". - ---- Instructions --- - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with methane, you would delete every line -beginning with the word "atom", except for these two lines: - - -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "methane.lt": - -import "oplsaa.lt" -Methane inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 2 charge -0.42 -set type 3 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Andrew Jewett and Jason Lambert -May, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index fee34956bc..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,126 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation. -# (I also deleted some other lines from that file data to reduce the file size, -# but doing that is not necessary.) -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - -# Note: -# In this example, I am only using OPLSAA to lookup force-field parameters -# for methane. (The water molecules in this example do not need OPLSAA.) -# So I deleted all of the lines beginning with "atom" except these two: - -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - -# NOTE: You can use the OPLSAA force field to look up SPC water parameters as -# In that case, you could do this by uncommenting these next two lines: -# atom 76 42 OW "SPC Water O" 8 15.999 2 -# atom 77 43 HW "SPC Water H" 1 1.008 1 - - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 83 3.5000 0.0660 -vdw 85 2.5000 0.0300 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 13 46 340.00 1.0900 -bond 42 43 600.00 1.0000 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 46 13 46 33.00 107.80 -angle 43 42 43 75.00 109.47 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 76 -0.8200 -charge 77 0.4100 -charge 83 -0.2400 -charge 85 0.0600 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt deleted file mode 100644 index fdf6172a4b..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - 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 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 - 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.) - } - - 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/cut/coul/long 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt deleted file mode 100644 index 3957d08eb7..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt +++ /dev/null @@ -1,26 +0,0 @@ -import "spce.lt" # <- defines the "SPCE" (water) molecule type. -import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.50 xlo xhi - 0.0 41.50 ylo yhi - 0.0 41.50 zlo zhi -} - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -waters = new SPCE [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - -# Now add methane molecules: - -methanes = new Methane [4].move(0, 0, 10.35) - [4].move(0, 10.35, 0) - [4].move(10.35, 0, 0) - -# Move the methane molecules slightly to reduce overlap with the water -methanes[*][*][*].move(1.725, 1.725, 1.725) - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt deleted file mode 100644 index df9c1f95f2..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.npt +++ /dev/null @@ -1,52 +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 the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- 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. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -unfix fShakeSPCE -thermo 50 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 10000 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 2000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/run.in.nvt deleted file mode 100644 index 9652779bb0..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPCE+methane/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 the file as a script using ./README_setup.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" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 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 - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT deleted file mode 100644 index 292d9d0ec0..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README.TXT +++ /dev/null @@ -1,18 +0,0 @@ -The purpose of this example is to test the density of water -constructed using the OPLSAA force-field. (I think this is SPC water, not SPCE) - -I just wanted some kind of sanity check to make sure we are converting -the OPLSAA parameters into moltemplate/LAMMPS format correctly. - -The "TEST_density_estimate.txt" contains the results of that test. - --------- Instructions: --------- - -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/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh deleted file mode 100755 index bf0ed33712..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh +++ /dev/null @@ -1,26 +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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -i run.in.nvt # simulation at constant volume - - -# If you have compiled the MPI version of lammps, you can run lammps in parallel -#mpirun -np 4 lmp_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh deleted file mode 100755 index 2c3c217135..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh +++ /dev/null @@ -1,36 +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 - - # Create the "oplsaa.lt" file which moltemplate will need - - cd oplsaa_lt_generator/ - oplsaa_moltemplate.py oplsaa_subset.prm - mv -f oplsaa.lt .. - cd .. - - # run moltemplate - - moltemplate.sh system.lt - - # This will generate various files with names ending in *.in* and *.data. - # Move them to the directory where you plan to run LAMMPS (in this case "../") - mv -f system.data system.in* ../ - - # 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/ - - # Optional: - # Delete the "oplsaa.lt" file: - rm -f oplsaa.lt - - - -cd ../ diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/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/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt deleted file mode 100644 index e45ceba664..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt +++ /dev/null @@ -1,21 +0,0 @@ -This system contains 1728 water molecules -(I looked the force field parameters using the "oplsaa_moltemplate.py" script. - This is SPC water I think.) - -Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm. -(that's when it crashed. I'll worry about why later...) - -Anyway, the average volume was 52149.8 (in Angstroms^3) -(for the last 80000 timesteps, after it had equilibrated) - -Given that the mass of water is 18.0154 grams per mole, I'm getting -this value for the density: - -density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6) - = 0.991 (in grams per mL) - -I'm only looking for gross errors in the OPLSAA force-field. -So I'm satisfied with a 1% error. -But I realize this is not a particularly rigorous test. - -Andrew 2014-5-21 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT deleted file mode 100644 index d5e469af37..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/AUTHOR.TXT +++ /dev/null @@ -1,3 +0,0 @@ - -OPLSAA force-field conversion tools provided by Jason Lambert. - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT deleted file mode 100644 index 8ae373d713..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/README.TXT +++ /dev/null @@ -1,115 +0,0 @@ -This directory contains instructions for creating a a moltemplate file -("oplsaa.lt") containing force-field definitions relevant to the "Methane" -molecule. (However, these instructions should work for other molecules too.) -Note that the "SPCE" (water) molecules in this example, do NOT use the OPLSAA -database to look up the force-field parameters, so I did not include water -atom types in the "oplsaa_subset.prm". - ---- Instructions --- - -First, check and see if there is an "oplsaa_subset.prm" file present. -If not, then download this file: - -http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm - This file is also available here: -http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm - -and save this file as "oplsaa_subset.prm". Then you must EDIT THIS FILE -so that it only contains atom types you plan to have in your simulation -(see below for details). Then run the opls_moltemplate.py script this way: - - -oplsaa_moltemplate.py oplsaa_subset.prm - - -This will create a file named "oplsaa.lt" -Look over the newly created "oplsaa.lt" file. -Then move this file to wherever you plan to run moltemplate. For example: - -mv -f oplsaa.lt .. - ------ DETAILS: Editing the "oplsaa_subset.prm" file ------- - -Again, before you run "oplsaa_moltemplate.py", you must edit the "oplsaa.prm" -file (or "oplsaa_subset.prm file) and eliminate atom types which do not -correspond to any of the atoms in your simulation. This means you must -look for lines near the beginning of this file which begin with the word "atom" -and refer to atom types which appear in the simulation you plan to run. All -other lines (beginning with the word "atom") must be deleted or commented out. -(Leave the rest of the file alone.) - -For example: -If you were working with methane and SPC water, you would delete every line -beginning with the word "atom", except for these two lines: - - -atom 76 42 OW "SPC Water O" 8 15.999 2 -atom 77 43 HW "SPC Water H" 1 1.008 1 -atom 83 13 CT "Methane CH4" 6 12.011 4 -atom 85 46 HC "Alkane H-C" 1 1.008 1 - - -Then you are ready to run oplsaa_moltemplate.py on this file. - -(Note: Atom type numbers, like "83", "85", "46", etc... may vary depending on - when you downloaded "oplsaa.prm".) - - ------ Using the "oplsaa.lt" file ----- - -Once you have created the "oplsaa.lt" file, you can create files (like -ethylene.lt) which define molecules that refer to these atom types. -Here is an excerpt from "methane.lt": - -import "oplsaa.lt" -Methane inherits OPLSAA { - write('Data Atoms') { - list of atoms goes here ... - } - write('Data Bond List') { - list of bonds goes here ... - } -} - -And then run moltemplate. - - ------------ CHARGE: ----------- - -By default, the OPLSAA force-field assigns atom charge according to atom type. -When you run moltemplate, it will create a file named "system.in.charges", -containing commands like: - -set type 1 charge -0.82 -set type 2 charge 0.41 -set type 3 charge -0.42 -set type 4 charge 0.21 - -(This assumes your main moltemplate file is named "system.lt". If it was -named something else, eg "polymer.lt", then the file created by moltemplate -will be named "polymer.in.charges".) - -Include these commands somewhere in your LAMMPS input script -(or use the LAMMPS "include" command to load the commands in system.in.charges) - -Note that the atom numbers (eg "2", "3") in this file will not match the -OPLS atom numbers. (Check the output_ttree/ttree_assignments.txt file, -created by moltemplate, to see a table of "@atom" type numbers translated -from OPLSAA into LAMMPS.) - ------------ CREDIT ----------- - -If you use these tools and you publish a paper using OPLSAA, please also cite -the TINKER program. (Because these examples use the "oplsaa.prm" file which -is distributed with TINKER.) I think these are the relevant citations: - -1) Ponder, J. W., & Richards, F. M. (1987). "An efficient newtonâ€like method for molecular mechanics energy minimization of large molecules. Journal of Computational Chemistry", 8(7), 1016-1024. - -2) Ponder, J. W, (2004) "TINKER: Software tools for molecular design", http://dasher.wustl.edu/tinker/ - -------------------------------- - -Andrew Jewett and Jason Lambert -May, 2014 - -Please email bugs to jewett.aij@gmail.com and jlamber9@gmail.com diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm deleted file mode 100644 index 60bf1d855e..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/oplsaa_lt_generator/oplsaa_subset.prm +++ /dev/null @@ -1,112 +0,0 @@ -# This is a modified version of the file "oplsaa.prm" distributed with TINKER -# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# In this version, all of the lines beginning with "atom" have been deleted -# except for the atom types we will be using in this simulation. -# (That's all you need to do, but in this version, I also deleted -# everything else we don't need to reduce the file size.) -# -# If you use this file, please also cite the software this file comes from: -# -# Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 -# "An efficient newtonâ€like method for molecular mechanics energy -# minimization of large molecules." -# -# Ponder, J. W, (2004) -# "TINKER: Software tools for molecular design" -# http://dasher.wustl.edu/tinker/ - - ############################## - ## ## - ## Force Field Definition ## - ## ## - ############################## - - -forcefield OPLS-AA - -vdwindex TYPE -vdwtype LENNARD-JONES -radiusrule GEOMETRIC -radiustype SIGMA -radiussize DIAMETER -epsilonrule GEOMETRIC -torsionunit 0.5 -imptorunit 0.5 -vdw-14-scale 2.0 -chg-14-scale 2.0 -electric 332.06 -dielectric 1.0 - - - ############################# - ## ## - ## Literature References ## - ## ## - ############################# - - -The parameters supplied with TINKER are from "OPLS All-Atom Parameters -for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as -provided by W. L. Jorgensen, Yale University during June 2009. These -parameters are taken from those distributed with BOSS Version 4.8. - -Note that "atom type" numbers and not "atom class" numbers are used -to index van der Waals parameters, see the "vdwindex" keyword above - -The atom types with (UA) in the description are "united atom" values, -ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their -attached atoms. All other parameters are "all-atom", OPLS-AA, including -explicit hydrogen atoms. - - - ############################# - ## ## - ## Atom Type Definitions ## - ## ## - ############################# - - -atom 76 42 OW "SPC Water O" 8 15.999 2 -atom 77 43 HW "SPC Water H" 1 1.008 1 - - - ################################ - ## ## - ## Van der Waals Parameters ## - ## ## - ################################ - - -vdw 76 3.16557 0.1554 -vdw 77 0.0000 0.0000 - - - ################################## - ## ## - ## Bond Stretching Parameters ## - ## ## - ################################## - - -bond 42 43 600.00 1.0000 - - - ################################ - ## ## - ## Angle Bending Parameters ## - ## ## - ################################ - - -angle 43 42 43 75.00 109.47 - - - ######################################## - ## ## - ## Atomic Partial Charge Parameters ## - ## ## - ######################################## - - -charge 76 -0.8200 -charge 77 0.4100 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt deleted file mode 100644 index e7f3d6d843..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt +++ /dev/null @@ -1,86 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - - -import "oplsaa.lt" - -SPC inherits OPLSAA { - - # Atom types from "oplsaa_lt_generator/oplsaa_subset.prm" - # @atom:76 <--> OW "SPC Water O" - # @atom:77 <--> HW "SPC Water H" - - write("Data Atoms") { - $atom:O $mol:. @atom:76 -0.8200 0.0000000 0.0000 0.000000 - $atom:H1 $mol:. @atom:77 0.4100 0.8164904 0.0000 0.577359 - $atom:H2 $mol:. @atom:77 0.4100 -0.8164904 0.0000 0.577359 - } - - write("Data Bond List") { - $bond:OH1 $atom:O $atom:H1 - $bond:OH2 $atom:O $atom:H2 - } - -} # end of definition of "SPC" water molecule type - - - - - - - - - - - -###################### old version (SPCE) ###################### -# -#SPCE { -# -# write("Data Atoms") { -# $atom:O $mol:. @atom:O -0.8476 0.0000000 0.0000 0.000000 -# $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.0000 0.577359 -# $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.0000 0.577359 -# } -# -# 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/cut/coul/long 0.1553 3.166 -# pair_coeff @atom:H @atom:H lj/cut/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.) -# } -# -# 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/cut/coul/long 10.0 -# bond_style hybrid harmonic -# angle_style hybrid harmonic -# kspace_style pppm 0.0001 -# pair_modify shift yes -# } -# -#} SPCE -################################################################### diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt deleted file mode 100644 index 5dd56c116f..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt +++ /dev/null @@ -1,16 +0,0 @@ -import "spc.lt" # <- defines the "SPC" (water) molecule type (uses OPLSAA) - -# Periodic boundary conditions: -write_once("Data Boundary") { - 0.0 41.40 xlo xhi - 0.0 41.40 ylo yhi - 0.0 41.40 zlo zhi -} - -# The next command generates a (rather dense) cubic lattice with -# spacing 3.45 Angstroms. (The pressure must be equilibrated later.) - -waters = new SPC [12].move(0.00, 0.00, 3.45) - [12].move(0.00, 3.45, 0.00) - [12].move(3.45, 0.00, 0.00) - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt deleted file mode 100644 index 642880af2d..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt +++ /dev/null @@ -1,52 +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 the file as a script using ./README_setup.sh) -# -# ------------------------------- Initialization Section -------------------- - -include "system.in.init" - -# ------------------------------- Atom Definition Section ------------------- - -read_data "system.data" - -# ------------------------------- Settings Section -------------------------- - -include "system.in.settings" -include "system.in.charges" - - -# ------------------------------- 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. -# (The "fShakeSPCE" fix was defined in system.in.settings. -# It is incompatible with "minimize", so we disable it first.) -#unfix fShakeSPCE -thermo 50 -minimize 1.0e-4 1.0e-6 100000 400000 - -# Now read "system.in.settings" in order to enable fShakeSPCE again: -#include system.in.settings - -# Optional: write the coordinates after minimization -write_data system_after_min.data - - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 2500 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 2000000 - -write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt deleted file mode 100644 index 9652779bb0..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_OPLSAA/waterSPC_using_OPLSAA/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 the file as a script using ./README_setup.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" -include "system.in.charges" - -# ------------------------------- Run Section ------------------------------- - -# -- simulation protocol -- - - -timestep 1.0 -dump 1 all custom 1000 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 - -run 50000 - -write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README.TXT b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README.TXT deleted file mode 100644 index 115c1fab35..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README.TXT +++ /dev/null @@ -1,54 +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. ------------------------------------------------------------------------- -This example shows an alternative way to setup the -aluminum crystal loading simulation described here: -http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression -by Mark Tschopp and Nathan R. Rhodes -For additional backgroumd information, please consult that web page. - -In this example, I use moltemplate to build a "DATA" file for this system. -(I can't think of a compelling reason to do this for simple simulations like -this. But this approach might be useful if you want to artificially create -unusual structures out of aluminum crystals, or mix them with other molecules. -I created this example in response to a user request.) - - - --- 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_mpi -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_mpi -i run.in - -This will create an ordinary LAMMPS dump file you can visualize with VMD -traj.lammpstrj (See README_visualize.txt) - -It will also create a number of other files, such as: -dump.comp_0.cfg -dump.comp_500.cfg -dump.comp_20000.cfg -Al_comp_100.def1.txt - -The dump.comp_*.cfg files can be visualized using -AtomEye if you have AtomEye and ImageJ installed. -The procedure for doing this is explained in the original tutorial at: -http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression - -The "Al_comp_100.def1.txt" file is a four-column text file containing: -column 1: v_strain = (lx - v_L0)/v_L0 -column 2: -pxx/10000 (diagonal components of the stress tensor) -column 3: -pyy/10000 -column 4: -pzz/10000 diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_setup.sh deleted file mode 100755 index 22eb8c4357..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/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 (can be) 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/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/aluminum_crystal_strain/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 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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/force_field_explicit/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg deleted file mode 100644 index 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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 ---- - 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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zQ1_l!_Jhj6`?s}dkf4zHG)Ep&xoL6LKl@lR$}+zEaNskow+s}Y>MR$vIMEo!dCky2 zzU_6pySq9k3tQS<4k6W4sLpwyurf?K7!WHU@fY!>E@PY# zq$nvsH6S1dY>S1dzBZEFY?{>epvx)7yn&rLY_`$!vi*$g&R|%Hw=R4L?`bOW)pXXpcI;!Vsj_PfZP|39x)=YZ(YnoWm`3YVR0@PGvNm5S9j#&SgsfFZ z&5((F@%XSWtNepE4nwKoAI)o7TFgg;g<)%A>>Tr!k>59FUDa5!loca7U{2PFA3roZ z>fe&|cd%3wBadd^9kQTw)(B4!F;zkI9DMUQh9tzyHUV@Z*%+~jgWAPU|5v+Qm@xfc z0S)!z|9^{inx7TX@_dfkYFX3`xkbF7bDZp*%A^@5CYpD&y?xRsO?KRih1}&oPx5{HOE?>`lYOe+VtRgLuCVAabx8b+%4)k42^B7#sL*CrhNfBxR!sH?1G;4uep84u`c(8?U0|g?#l(9qx2- zpN#lGyKW{|m%j^*C7MiK3fWV2*Z4trbP)8CbzfNzYL9IgVV>HA z9*qP#Kfi?ec?&>YI``QAv>NAFkgBthbd!%u(yBwE^=+UyVo;C0*v#jIjE0jpLxW=g zRr{E(W2-S4BK$xh2WZy^rO658mDfo3W{kxXTw(_EX5@2Zu3dHo2&D5Q?AQ$#!5E1x zaDhmv#bpBFCEWLzZV&#ti37nPoo-(tm&qk4ulAl{5mM?`Z&27uy8LMH9Q~NlV~LH`$3lr} zmS^_rD#1&gH|Fusv%ZFXBa_05=(oE_9AhAnUrCXN6Oe^c{M*&*qgb4T@NJ9YT3a2eH;qVqrsd dRdE1^t)5kG)NYan$@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 "nanotube.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/force_field_explicit/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/spce.lt deleted file mode 100644 index e1bf2390a0..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/spce.lt +++ /dev/null @@ -1,52 +0,0 @@ -# file "spce.lt" -# -# H1 H2 -# \ / -# O - -SPCE { - - 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 600.0 1.0 - angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/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.) - } - - 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/cut/coul/long 9.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! - } - -} # end of definition of "SPCE" water molecule type - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt deleted file mode 100644 index 844e287324..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/system.lt +++ /dev/null @@ -1,29 +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 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/cut/coul/long 0.114 3.28 - pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0 3.28 -} - diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/water_box.lt deleted file mode 100644 index c825276f5a..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/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/force_field_explicit/nanotube+water/moltemplate_files/watmw.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/watmw.lt deleted file mode 100644 index c7aaecebbc..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/moltemplate_files/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/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt deleted file mode 100644 index ab6c4bbf9c..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.npt +++ /dev/null @@ -1,104 +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 - -# (Note: The "Cgraphene" group was defined in system.in.settings.) - - -# 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/force_field_explicit/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.nvt deleted file mode 100644 index a86e9227a2..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/nanotube+water/run.in.nvt +++ /dev/null @@ -1,76 +0,0 @@ -# PREREQUISITES: -# -# You must use moltemplate.sh to create 3 files: -# system.data system.in.init system.in.settings -# (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 ------------------------------- - - - -# Only the Cgraphene atoms are immobile. -group mobile subtract all Cgraphene - -# (Note: The "Cgraphene" group was defined in system.in.settings.) - - - -# -- 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/force_field_explicit/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_run.sh deleted file mode 100755 index 70c34bd6f4..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure - -# or - -lmp_mpi -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_mpi -i run.in.npt -# or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_setup.sh deleted file mode 100755 index 3a08212692..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/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/force_field_explicit/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/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/force_field_explicit/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/images/Cl.jpg deleted file mode 100644 index 5261bedc2ce1b6d41ea202b21a1dbd921e2ee6a6..0000000000000000000000000000000000000000 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z={~l6D4w*E?$z-Bp#5De^r#<;mxi`>FIP+Wl(gIPTaE8IcK0ZZD}AkrjD~$!O^^_L zSMW?_cD*QK$4@&cl~sLs4MFk>mT^HDe_y$+$AR*Fqi1d=%XpccI(?^4P5|ahzR<^( z>yq=izW~1WfW>Ta(J}+H#3vN;p&T@Gat=amIg%D0$s_%?f8Gm!m-7DQHsL?q!I)#Z zSF_@%QpGF^k#y2u@EmJLx}zKJlYY%3>8U4Mro4V*X*$%KZAbc=9eql`?};nyr1QLq zrg6rmQ05_C6kRQZs`*~@kn*1~q^9tgE1^b8 z-I4gI;V(N)G9upAVej&s#ZwfSQ=>3S#OybQQ`$4T7Xi?4pSs?#vlSl9-Fn}G6MQ_zb5&bM6Qrqf)y#@SJB$)Rw^5OOK0+EI z!6c_TDMFEg(|w3h_0qN=?{0ruPwOnM#g5`+x9m*E6F|P z3FTq(i%Ci>7?~zQ*h+B22Cvc%^OL-FsEL=_PXZeHn_bBs&I;cH%|V|hxv&(y&UIJVwf_xRlmg>L2EPmC-RGDy}irg#>U6p@CGGjGAK9> zHLl;;z>~*h9Tr463JtBli>AC)B}J*1Qv7JJ&Tw_8ZZ5My&5^x6dQxPmua$}0+-fBo zz+AR=bg)l58>dHZ=?tkYC|SIm;VI@ukZ|-7iKB^lC0f};JCSCk$hUGcC%vNq0&iR7 zE8@-6zRkO_cfx%hRUz4CIQvqk$LFJul-TTq_#>e|@?P=?^e{b$v-)p)m;F=7{XdNs h_^9E9Fvugk1?2Jni7NJ=w%-3iI`RMge=UD!{tb4Tylwyh diff --git a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/ions.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/ions.lt deleted file mode 100644 index 8d36341253..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/ions.lt +++ /dev/null @@ -1,67 +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 { - - # The epsilong & sigma parameters from that paper were 0.3526418 & 1.212. - # However sigma must be divided by 2^(1/6), because they use the alternate - # Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and - # pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6) - # (Note: This change does not effect the epsilon parameter.) - - write_once("In Settings") { - pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.079769246386 - } - - 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/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/spce.lt deleted file mode 100644 index 019911c19b..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/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/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/moltemplate_files/system.lt deleted file mode 100644 index f43f4263e8..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/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/force_field_explicit/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.npt deleted file mode 100644 index 9bd2f15f46..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/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 -# (See README_setup.sh for details.) - -# ------------------------------- 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/force_field_explicit/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/all_atom_examples/force_field_explicit/waterSPCE+Na+Cl/run.in.nvt deleted file mode 100644 index fb0642332f..0000000000 --- a/tools/moltemplate/examples/all_atom_examples/force_field_explicit/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 -# (See README_setup.sh for details.) -# 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/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README.TXT deleted file mode 100644 index 33eeddda6e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/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/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh deleted file mode 100755 index 68acee49b9..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh deleted file mode 100755 index cb4d908984..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/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/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/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/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg deleted file mode 100644 index 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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 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - 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/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg deleted file mode 100644 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a/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/water_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/images/water_martini_LR.jpg deleted file mode 100644 index a43675a5aa627f1c051d7748aebec8bf791a2422..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 1660 zcmb7Edo+}37=OR{X2xwM-!PKfno%!_8*P zWuS0w zUR_3u)<6o^D$i971jd49@`mwG zNhg}&nx8z^m$n$=rUjZ*g=JlGIcYf1YrU>(x#UfN>MtLtIK8P+*XZ+ohC2(+?n2tE z-n}?+AznM=s!GMmnoneTM$xWr$r~NT1x>CA)OD3|oL2tBsOq>!i<(sZE;8R>l@pE07(I?Bz&$3*S-DM7O&_Z-zKrv*tBRjv>X@`@^Di4kRi<0pXT7$1-8eq15ZQk&GQM>( zrYlrqaItoi6t%I{aG0Tb;P`TwUYOd0y;=8fPk1s->tzxHM|o?<7R#)pL;ikPP}_#X z^)KpFMb!-N`=_Q3(iHWjs5>xl5)fC}_}Z=1E+@tP>R9k;zy?sTDg_GuPuD}iG>pzN zclJpw7fBV?C)UeMeJ4KE>95Fm9x%k)6}IXVsba4Xka6Y#En#8z$dVC@oA0eIo$TB~ 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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 0.0 -0.5} - pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 - - 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/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/MARTINI_examples/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg deleted file mode 100644 index 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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 ---- - 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/coarse_grained_examples/abstract_2bead_heteropolymer/images/polymer.png b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/images/polymer.png deleted file mode 100644 index 304dbdeb9dfeb449299bd1df6b3804075acdaa59..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 53044 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zR>KY`@LcUgu&&m@a`5~-!<8fI4i@u>buCGhT509RL4{sh(a$nA9XOn$2eI8pLGoZc zaw$d65U4GRowhl|96rJg09MN1A1idjr`{2Sc*v%C*r0YN@Hw4UQ+qrG4Z7fN_+*vqn2I z+^elz6>MQ4Km%LUmV?egBu71L@S0Q@kTL3R?c;YsobU9$(LfAQ($z>-k;I)g6iLTn zd~_u}ni2}vh$-ZWqSRn@KYF4D%2nneq8Z6BW1c*-lS$+;_`IpP~6@V-H$%YRzLtu5Y>__aA(Z-dNk1a;(oW5Ym3 zBM_}X2ipCXB_POaKR60tr?}DZPq4I6I@WUce+h~H-@C1=p7G34leojnfFNjZq=jpw zuXiMwh`UYHx``-wmWzKQ{ O0Xk)2WBvs7y8dsOd#3#W diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh deleted file mode 100755 index a5157b7106..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/README.sh +++ /dev/null @@ -1,6 +0,0 @@ -# Use these commands to generate the LAMMPS input script and data file -# (and other auxilliary files): -moltemplate.sh system.lt - -# This will generate various files with names ending in *.in* and *.data. - diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt deleted file mode 100644 index c2c01a8eee..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt +++ /dev/null @@ -1,139 +0,0 @@ -# The "2beadFF" is a force-field environment object containing -# force-field data, atomic masses, and bond rules. -# Later, when we define molecules (such as "H" and "P"), we can inherit -# atom types and bond-rules from this force-field. This will automatically -# assign bonds and angular interactions according to atom (and bond) type. -# (You can also assign charge by atom type. However in this example I assigned -# charge to each atom manually (not by type). The OPLSAA examples in the -# "all_atoms" directory demonstrate how to assign charge by atom type.) - - - -2beadFF { - - # There are 3 atom types: - - write_once("Data Masses") { - @atom:CA 13.0 - @atom:HR 50.0 - @atom:PR 50.0 - } - - # 2-body (non-bonded) interactions: - # - # Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 ) - # - # Hydrophobic side-chain (R) atoms 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:HR @atom:HR lj/cut 2.50 3.6 - pair_coeff @atom:PR @atom:PR lj/cut 0.10 3.6 - } - - # (By default, interactions between different AtomTypes use "arithmetic"rules: - # eps_ij=sqrt(eps_ii*eps_ij) and sig_ij=0.5*(sig_ii+sig_jj) - # Look for the line containing "pair_modify mix arithmetic" below...) - - # Optional: Assign bond types @bond:Backbone or @bond:Sidechain - # according to atom type. (This can be overridden.) - - write_once("Data Bonds By Type") { - @bond:Backbone @atom:CA @atom:CA - @bond:Sidechain @atom:CA @atom:HR - @bond:Sidechain @atom:CA @atom:PR - } - - # 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 # Note: "*R" <--> "HR" or "PR" - } - - # 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 #"*R" <--> "HR" or "PR" - } - - # 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 (ignore "w") - - 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") - - - # 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.) - units real - atom_style full - 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 - } - - -} # 2beadFF - diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt deleted file mode 100644 index 98aece5b8f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/monomers.lt +++ /dev/null @@ -1,86 +0,0 @@ -# In this example, we define two types of molecules: "H" and "P", -# both containing two atoms, whose ids (names) are "ca" and "r", -# and whose atom-types vary. -# -# "H" molecules: "P" molecules: -# -# @HR @PR -# | | -# @CA @CA -# -# Eventually, we will connect multiple "H" and "P" molecules -# together to form a polymer, as shown below: -# -# @HR @HR -# | | -# _@CA_ _@CA_ -# ... -.@CA-' `-@CA-' ` ... -# | | -# @PR @PR -# -# The "H" and "P" molecules both share the same type of -# backbone atom ("CA"), but have their own custom "r" -# sidechain atoms with different properties: -# The "HR" atoms belonging to "H" molecules are attracted to each other. -# The "PR" atoms in "P" molecules are not. - - - - - -import "forcefield.lt" # defines "2beadFF" - - - - - -# Define the "H" monomer type ("H" <--> "hydrophobic") - -H inherits 2beadFF { - # atom-id(name) 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:HR 0.0 0.000 4.4000 0.0000000 - } - - write("Data Bond List") { - $bond:cr $atom:ca $atom:r - } - - # This will look up the bond-parameters according to atom type. - # Use "Data Bonds" instead if you prefer to assign the bond type manually: - # write("Data Bonds") { - # $bond:cr @bond:Sidechain $atom:ca $atom:r - # } - -} - - - -# Define the "P" monomer type ("P" <--> "polar") - -P inherits 2beadFF { - - # atom-id(name) 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:PR 0.0 0.000 4.4000 0.0000000 - } - - write("Data Bond List") { - $bond:CR $atom:ca $atom:r - } - - # This will look up the bond-parameters according to atom type. - # Use "Data Bonds" instead if you prefer to assign the bond type manually: - # write("Data Bonds") { - # $bond:cr @bond:Sidechain $atom:ca $atom:r - # } - -} - - - -# Note: The "..." in "$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. diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt deleted file mode 100644 index 5be93322d8..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt +++ /dev/null @@ -1,64 +0,0 @@ - -import "monomers.lt" # This defines the monomer types named "H" and "P" - - - -Polymer { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - # (The "Data Atoms" in H and P must use "$mol:..." notation.) - - # This causes mon1,mon2,mon3,...,mon14 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. - - - # A polymer of alternating "H" and "P" monomers: - - mon1 = new P - mon2 = new P.rot(180.0, 1,0,0).move(3.2,0,0) - mon3 = new H.rot( 0.0, 1,0,0).move(6.4,0,0) - mon4 = new H.rot(180.0, 1,0,0).move(9.6,0,0) - mon5 = new H.rot( 0.0, 1,0,0).move(12.8,0,0) - mon6 = new H.rot(180.0, 1,0,0).move(16.0,0,0) - mon7 = new P.rot( 0.0, 1,0,0).move(19.2,0,0) - mon8 = new P.rot(180.0, 1,0,0).move(22.4,0,0) - mon9 = new P.rot( 0.0, 1,0,0).move(25.6,0,0) - mon10 = new H.rot(180.0, 1,0,0).move(28.8,0,0) - mon11 = new H.rot( 0.0, 1,0,0).move(32.0,0,0) - mon12 = new H.rot(180.0, 1,0,0).move(35.2,0,0) - mon13 = new P.rot( 0.0, 1,0,0).move(38.4,0,0) - mon14 = new P.rot(180.0, 1,0,0).move(41.6,0,0) - - - # Now, link the monomers together this way: - write("Data Bond List") { - $bond:backbone1 $atom:mon1/ca $atom:mon2/ca - $bond:backbone2 $atom:mon2/ca $atom:mon3/ca - $bond:backbone3 $atom:mon3/ca $atom:mon4/ca - $bond:backbone4 $atom:mon4/ca $atom:mon5/ca - $bond:backbone5 $atom:mon5/ca $atom:mon6/ca - $bond:backbone6 $atom:mon6/ca $atom:mon7/ca - $bond:backbone7 $atom:mon7/ca $atom:mon8/ca - $bond:backbone8 $atom:mon8/ca $atom:mon9/ca - $bond:backbone9 $atom:mon9/ca $atom:mon10/ca - $bond:backbone10 $atom:mon10/ca $atom:mon11/ca - $bond:backbone11 $atom:mon11/ca $atom:mon12/ca - $bond:backbone12 $atom:mon12/ca $atom:mon13/ca - $bond:backbone13 $atom:mon13/ca $atom:mon14/ca - } - - - # Use "Data Bonds" instead if you prefer to assign the bond types manually: - # write("Data Bonds") { - # $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca - # $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca - # : : : : - # } - -} # Polymer - - - -# Angle, dihedral and improper interactions between monomers will be generated -# automatically according to the instructions in the "force_field.lt" file. diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt deleted file mode 100644 index e3d8317aa0..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/moltemplate_files/system.lt +++ /dev/null @@ -1,36 +0,0 @@ -import "polymer.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 polymers (=3x3x3) in a rectangular grid - -polymers = new Polymer [3].move(60.0, 0, 0) - [3].move(0, 60.0, 0) - [3].move(0, 0, 60.0) - - - - - - - - -# ----- everything below is optional: ----- -# Shift some of the polymers in the Z direction by a distance of 20.0 - -polymers[1][*][*].move(0,0,20) - -# We applied this move command to all the -# polymers in the middle slab (with constant X). -# More examples of applying the "move" command: - -polymers[*][1][*].move(20,0,0) -polymers[*][*][1].move(0,20,0) - diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt deleted file mode 100644 index 35488d6590..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_2bead_heteropolymer/run.in.nvt +++ /dev/null @@ -1,32 +0,0 @@ -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -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 - -run 20000000 - -write_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT deleted file mode 100644 index 15638c1536..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README.TXT +++ /dev/null @@ -1,19 +0,0 @@ -This is an example of how to build a polymer out of randomly-chosen monomers. -In this case, monomers will be chosen at random from two types -(denoted "2bead" and "3bead", although you can have as many types as you like). -You can also constrain the end-caps to be a particular type (eg "3bead"). - -The properties of the bonds connecting monomers (ie length, rigidity) will -be automatically determined, depending on the type of monomers at that location -in the polymer. The same is true for the 3-body angle, and 4-body dihedral -interactions. - - -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/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_run.sh deleted file mode 100755 index 9343d763f7..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.nvt diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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/coarse_grained_examples/abstract_random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/coarse_grained_examples/abstract_random_heteropolymer/images/2bead.jpg deleted file mode 100644 index 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zU`ZfHFP2j2KA&0+n{`fHq ze4deVgAB{s^8tivWZ;PPbxC+GcPb$O7!%j+0ZR}=Yyv%b;K=J~?L7$827|ac?7GNC zQZH535%h3ihymaa+C%S!(4tAv?ccsfa%T=Y6)4oexZ0i=Ah(f1et&5N{X&3aYohh$ z;h+j8EPRyE=J!u?ntBv5O#&^}1?=?>007d~=p#5b5(M9~P3N&889LP3TX8m7%gPTk 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/coarse_grained_examples/abstract_translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/images/polymer_LR.jpg deleted file mode 100644 index 5529fc74b9006e8f3e1e896a64f671c2ff902f40..0000000000000000000000000000000000000000 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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/coarse_grained_examples/abstract_translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/monomer.lt deleted file mode 100644 index a8a35339f5..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt deleted file mode 100644 index 31a36d07ce..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/polymer.lt +++ /dev/null @@ -1,32 +0,0 @@ -import "monomer.lt" - -Polymer { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - # (The "Data Atoms" in Monomer must use "$mol:..." notation.) - - # 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 - } - -} # Polymer - - - -# Angle, dihedral and improper interactions will be generated -# automatically according to the instructions in "monomer.lt" diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent.lt deleted file mode 100644 index 1073a58a14..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/solvent_single.lt deleted file mode 100644 index 8057e3c6fc..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt deleted file mode 100644 index 4bf6101b6d..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/system.lt +++ /dev/null @@ -1,57 +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 if they were explicitly -# defined (ie, using "Data Angles" instead of "Data Angles By Type"). -# Delete explicit angle, dihedral, and improper interactions manually. -# Note: In both cases the two molecule fragments will keep the same mol counter. diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/wall_single.lt deleted file mode 100644 index 79275a06b4..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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/coarse_grained_examples/abstract_translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/moltemplate_files/walls.lt deleted file mode 100644 index dcccac941e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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/coarse_grained_examples/abstract_translocation/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.npt deleted file mode 100644 index f888d5cdad..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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_data system_after_npt.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/abstract_translocation/run.in.nvt deleted file mode 100644 index 1278cb11c7..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/abstract_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 -# (See README_setup.sh for details) - -# -- 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_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt deleted file mode 100644 index 03fb40b167..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_FIRST.txt +++ /dev/null @@ -1,48 +0,0 @@ -This is an implementation of the "two-stage" model used by Maxim Imakaev -in the Naumova et Al 2013 Science paper on metaphase chromatin. -(Download the supplemental materials section and scroll down to the section: - "Two-stage process: linear compaction - axial compression") - ----- SMALL MODIFICATION ---- - -Unlike that study, I did not use "softened" Lennard-Jones potentials -(which allow the chains to pass through each other). - ---- Why use moltemplate? --- - -Honestly, you don't need to use moltemplate to build this polymer. -It is almost counter-productive to use moltemplate to build this kind of -polymer because it is so simple. (The polymer has only 1 bead per atom. -It just makes it more complicated to introduce all these extra -files including monomer.lt, condensin.lt and system.lt, especially considering -that system.lt is a complex file which is generated by a separate script.) - -However building the sytem using moltemplate may pay off if you -replace each point-like monomer with a multi-atom molecule later on. -(Right now, using moltemplate to build this system is sort of overkill. - I'll post an example of building more complex models of chromatin eventually.) - -Anyway, the two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section. - ----- 10-nm fiber model: ---- - -For the 10nm model, - n=128000, - L=200, - U(alpha)=5*(1 - cos(alpha)) - bond_length=1.0 (=10nm) - sigma=1.0 (particle radius = 10nm) - ----- 30-nm fiber model: ---- - -"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level." - -I interpret this to mean that, for the 30nm model, - n=128000/4.25~=30117 (however I rounded up to 32768=2^15) - L=200/4.25~=47 (however I rounded up to 51) - U(alpha)=1.17647*(1 - cos(alpha)) (5/4.25=1.17647) - -To increase the volume by a factor o 4.25, I increase both the diameter of each -bead (the "sigma" parameter), and the bond-lengths connecting them from -1.0 (corresponding to 10nm) to 4.25^(1/3)~=1.6198 (corresponding to 16.198nm). - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt deleted file mode 100644 index 38ad9c1c06..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt +++ /dev/null @@ -1,29 +0,0 @@ ---------------- -The average diameter of a mammalian cell nucleus is is 6 micrometers (μm), -which occupies about 10% of the total cell volume. - -(See "Molecular Biology of the Cell, Chapter 4, pages 191–234 (4th ed.)", by - Bruce Alberts, Alexander Johnson, Julian Lewis, Martin Raff, Keith Roberts, Peter Walter, 2002) - -... of that, 25% of it is occupied by the nucleolus -http://en.wikipedia.org/wiki/Nucleolus -("citation needed") ---------------- - -From the supplemental material for the original HiC paper -(Lieberman-Aiden et al., Science 2009) - -Appendix 1. - Estimate of the Volume Fraction of Chromatin in Human Cells -In the simulations we sought to obtain an ensemble of structures that, in their statistical properties, resemble some of the features of chromatin arrangement in the cell. Below we demonstrate that chromatin occupies a significant fraction of cell volume, a property that we reproduced in simulations. Taking the nuclear diameter of a tissue culture cell to be 5-10um, and assuming close to a spherical shape we obtain the volume in the range 50-500 um^3, with a (geometric) mean of ~160 um^3. If we assume that the chromatin is built of DNA wrapped around nucleosomes, then we have 6x10^9bp/200bp=3x10^7 nucleosomes. Each may be approximated as a cylinder ~10nm in diameter and ~5nm in height, suggesting a volume of about 500nm3 each. The linker DNA after each nucleosome is about 50bps long, suggesting a volume of about 50*0.34nm*3.14*1nm^2=50nm^3. Thus the total volume of chromatin = 550x3x10^7 =16 um^3, or ~10% (3-23%) of the nuclear volume. This strikingly large volume fraction is itself a significant underestimate, since we ignored, among other things, all other DNA-bound proteins. Note that any further packing or localization of chromatin inside the nucleus will increase local density. ----- This next section mostly only justifies why they ---- ----- they did not stop the simulation when the globules ---- ----- were fully crumpled (ie with uniform density) ---- - In our simulations, the radius of the final crumpled globule was R≈12.5 and the volume V≈8000 cubic units. The total volume of the 4000 monomers, 1 unit in diameters each, is V≈2000. This implies a volume fraction of about 25%, which is consistent with the volume fraction estimated above. - ---- ---- - -Appendix 2. - Monomer length in base pairs -Each monomer of the chain corresponds to a fragment of chromatin that equals the Kuhn length of the chromatin fiber, i.e. approximately twice the persistence length of the fiber. Although the persistence length of the chromatin fiber is unknown it can be estimated using the following arguments. DNA is packed into nucleosomes, where 150 bps are wrapped around the histone core and do not contribute to flexibility of the fiber. The linker DNA of about 50 bps that connects consecutive nucleosomes is bendable, and is the source of flexibility in the fiber. Since the persistence length of double-stranded DNA is 150 bps, an equally flexible region of the nucleosomal DNA should contain 3 linkers, i.e. 3 consecutive nucleosomes packing about 600 bps of DNA. The excluded volume of the nucleosomes, nucleosome interactions, and other DNA-bound proteins can make the fiber less flexible or prohibit certain conformation and may tend to increase the persistence length of the fiber. Using this estimated lower bound estimate for the persistence length, we obtain the Kuhn length of the equivalent freely-jointed chain to be 6 nucleosomes, or ~ 1200bp. A simulated chain of 4000 monomers corresponds to 4.8Mb of packed DNA. The size of each monomer was chosen such that its volume is equal to (or slightly above) that of 6 nucleosomes (V=6 x 600 nm^3); thus the radius of the spherical monomer is R=10nm. The diameter of each globule shown in Figure 4 is about 200 nm. - - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh deleted file mode 100755 index 19674c88bd..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_run.sh +++ /dev/null @@ -1,7 +0,0 @@ -# Run lammps using the following 3 commands: -# (assuming "lmp_mpi" is the name of your LAMMPS binary) - -lmp_mpi -i run.in.min -lmp_mpi -i run.in.stage1 -lmp_mpi -i run.in.stage2 - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh deleted file mode 100755 index 14700a29cd..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_setup.sh +++ /dev/null @@ -1,58 +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 - - # First, rescale and interpolate the positions - # where the monomers will be located. (This step is - # not needed if the coords_orig.raw file already has correct coordinates.) - - ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw - - # Then, build the "system.lt" file - - ./generate_system_lt.py 32768 51 < coords.raw > system.lt - - # 32768 is the number of monomers in the polymer - # (which may be different from the number of coordinates - # in the "coords_orig.raw" file) This number will vary - # depending on how long you want the polymer to be. - # The second argument "51" is the average interval between - # condensin anchors (IE the "loop size" in monomers.) - - - # Run moltemplate - - moltemplate.sh system.lt -a "@bond:stage1 1" \ - -a "@bond:stage2 2" \ - -a "@atom:Monomer/A 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). - # - # We used the "-a" command to set the variable @bond:condensin to "2" - # because we will refer to it later in the "run.in" LAMMPS input script. - # (Of coarse, LAMMPS knows nothing about moltemplate variables, - # so in that file we refer to it as dihedral type "1") - - mv -f system.in* system.data ../ - - # We also need the table of bond forces used during "stage 2". - # (Like the system.data and the various input scripts, this file is needed by - # LAMMPS, so we need to copy it to the directory where we will run the sim.) - cp -f table_bonds_stage2.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/ - - # Optional: - # Remove the "system.lt" file created by "generate_system_lt.py" - #rm -f system.lt - -cd ../ - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt deleted file mode 100644 index a5b46dc8a5..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/README_visualize.txt +++ /dev/null @@ -1,131 +0,0 @@ -NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED - TO EACH ATOM. (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.) - -HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM. -IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER. YOU MUST DELETE THOSE -BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY -OUT THE COMMANDS BELOW. (...And backup your "system.data" file. You'll need -all the bonds when you run the simulations.) - --------------- COLORS --------------- -In order to show how the polymer is distributed along the length of the -cylinder, I recommend to select the -Graphics->Graphical Representations -menu option, and select "Index" from the "Coloring Method" pull-down menu. - -After doing this, you can switch from a red-white-blue scheme, to a -rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option -and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory. -------------------------------------------- - -First, if you have not done so, download and install VMD: - -http://www.ks.uiuc.edu/Research/vmd/ -http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD - - - ------- To view a lammps trajectory in VMD -------- - -The system coordinates are initialy stored in a LAMMPS' ".data" file. -(If that file was built with moltemplate, it will be named "system.data".) - -The first step is to view that file. -Then you should create a ".psf" file -(The .psf file is necessary after you run the simulation - for viewing trajectories.) - -1) Build a PSF file for use in viewing with VMD - -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 - -You will see a snapshot of the system on the screen. -(presumably the initial conformation at t=0) - -2) - -Later once you have run a simulation, -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 - (It usually has names like "traj.lammpstrj". It depends on how you saved it.) - If necessary, for "file type" select: "LAMMPS Trajectory". - (However VMD should recognize the file type by the file extension.) - Load it. - - - - - -##################### PERIODIC BOUNDARY CONDITIONS ##################### - If you are only simulating a single molecule and you are not - using periodic boundary conditions, then ignore everything below. -######################################################################## - - ---- A note on trajectory format: ----- -If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with -a ".lammpstrj" extension), then it's a good idea when you run the simulation -to tell LAMMPS you want to store the information needed for showing periodic -boundary conditions. (Even if you are not using periodic boundaries. -It never hurts to include a tiny bit of extra information.) To do that, -I've been using this command in my LAMMPS scripts to create the trajectories: - - dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz - -(Also: 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 visually without breaking molecules in half. Again -you don't need to worry about this if you are not using periodic boundaries.) - - -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 {-0.5 -0.5 -0.5} - pbc box -shiftcenterrel {-0.5 -0.5 -0.5} - - 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/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg deleted file mode 100644 index 8765cec85eef46e965adfeecadef653fe18458c4..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 40803 zcmb4pWmp`+((V%6A-E^Fy95dDzQ`hrTY$w0?!n#N-JL}PBxum!E&+nOJ6v+U^L+RI zy*0DX>~7avGd1M_eHufW2?{u2Z^ zI9PZ@1VqGtA0%W{WF#aMBt%3MbQBa+v^POS#=t~J!}$08pOJs?f2g+|4G9tHpT_^6 zy!HUFkzmLH2e2^MfOpt1u-GuKeE>2500#c;YGDBXE3k0z2#D`skdWV+N!}XX!T!Ik z|9<{ccwGXZ!M-(O!D79cczXRWoSMfbeX{MPGm)5&s|$GqWss#hO8S_mrl#(H?JHl_ zww$|>1G&GDQ!8sjzLL(;-Wbc~^X*mK@Oc0FuiEFH!I8zJnP%r)FNOR$&MMBeh0yms z&}~$Qq=H@xEHV~X61@Ak|54U%^TK~&-EAFq>W#QqTR4w%&Y}`>3*~o-Dy1*9U|jXl z9&7jik1Dl`&G-A~+oj8`Pv-TQ@cFrtbRjoV+g$c$UIX5ybKqqJt)A?a>HjhN-Q#&b z8#N^;zJXqcoO4H8{MR+<=)T@fd2=%dn8!I`Vi+e%`kKeLxq{c|AL5;Tu1{)m!%q3T ziPZESoE~1Oezmyy2C&+RbJ%mlhFdv1i2so2JYoX@1Thd|UA5xdkU_&Nlwhuev2Zp$_%bV4 zji~eK=n$3_pMegn(4~_4xmllT6ZJuN<;!Nu7Df~|XZgB2YuEOWj>mT68cn;`kvYv&lRx)2d<^Ag)o`U$L zJ_#F>@hq2dBhqn3<}!YBKY#x=zQOmK>)cf6X!>BuPBDFJjdFRWLjJhIJYy_GMda%H z*&7&HpUL$%{PJ}YbCkiV5^HFI^B{24V4HJE%kss!sG6wI?aIWBF=4KO&$>%n+1*3( zkAUtKn^a!b8yJQs-*s|BP|Y)yubHuzhjlKEN=U|LE@?CC+-2ir)xBd(_4hNKFr8B_ zSMtZV6NEss`*AunaVGXS-?|JRnqF_ZeYEN>*u2KOwM2*5Er}_kA2Me78~rE}T-a9^ z9N+CR9vqw5xT3>X{}ffGR=- z*|X2^q`>5iUaFvTO}AyLB(t?h6|0_*cURU4hT+bJG*6BQR?HR zl0Mm+7w{aJ&!LW=tuLNU1v9suCMq?uWIBCy@Y z30o~8@l5kM0A>Mm_{YhoKSKttXKR2RE>vb<9b&$`$?_W>GIcthq0V^mQK16sUVgut z?Vnd~HqfVcJ69w7Ty+cSPShBJt~5 zIP5;RV3(RX3Q@-3%{@Ux(M#2y+gEI3&nU|}(PMr*K76CUAUZ2fS!bK&%9p1Q8(@Rb zw#@0?PFH2xh{>CK5WfP#kE~w=t3}2-N!aHWBu>>4yCoFNy*Y~Mw#_rm#k$xVilrLJ5j z?rjuJfB*R$0DzGG_rXujyJM=gLe=Yvw_TWnqy-E%3XX?5@$TpRmK!9O+rsgFoXXOS zDsHMaXyaT69ef4YoIfeNfdK#tMeovSYXh0eE$m00UVF8ya}uZ)kwAs4PRv#^CFs4p zW77ri!n$5cb=#NPZSVc7SHP$L0P$H32Iu|oZ{9C~3N79zL45S>IprOV>oK;{S-@nP z)L+7*Ns3&mV-_n!EV?s=OLxi)VnzRhgauxFRw;Q=+27`2G501~M}b-f;nmFoql6To%C;BdlRU~L*U=8lILB%6-{cJzJcf=6|~cD*W1u~ zuUg^yj6p+?SGF&~6*<27A%D`#TH61h06s96eqwnZHNmOLjWm_k@uPOLimo5`Y07QC zR99ZkPd(lE?eqWlcKm~o7=AlG=n|=X)3B7c29rQF1=~tPA79AWI*a~m^6l_mp!sbW zRoxo6oeECeq6~tyaBjcL->T^SUlo90#K`cH)z=U0+=N8`{oC)29WY}7-o1l?dj|sx z2Md7x*YF>506=(;gN@6M_<<7dBb6vMmpDEL_ZwY6dZQ6A@bB(TLIVnebjYlSd~oUJ zQ$Kvg>s`bp$V6q*9h&>7a?PH+5h|a@n>&LbqqJ6my5h)8uk#A9m3<+k_1Wm33(H(Fm#;vPxOkQ;A}PvQsu6jZ(-4$Wz)> zbPL1f{YWr34cq3oYvp>&blkAw_kHyib^18JohTfAV|waPYy*|L+R`<{JLDx*h|Vp3 z)JViFd<9sG+i>s%D`;Pp^lSeWlFPki2;)_p^Hm>9^E8J)-*VitA`D=>n(5IL?uOgU zcGxb#7L9U^ySLug@DIeKzIN0P)6NfO5^i

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iq=Z9*(dFXIF(}ThQ!X53<4n16K#PSE` coords.raw - - # Then, build the "system.lt" file - - ./generate_system_lt.py 32768 51 < coords.raw > system.lt - - # 32768 is the number of monomers in the polymer - # (which may be different from the number of coordinates - # in the "coords_orig.raw" file) This number will vary - # depending on how long you want the polymer to be. - # The second argument "51" is the average interval between - # condensin anchors (IE the "loop size" in monomers.) diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt deleted file mode 100644 index 1d30ceb170..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt +++ /dev/null @@ -1,57 +0,0 @@ ----- Andrew's comments ---- - -The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section. - -For the 10nm model, - n=128000, - L=200, - U(alpha)=5*(1 - cos(alpha)) - bond_length=1.0 (=10nm) - sigma=1.0 (particle radius = 10nm) - -30nm-fiber model details: -"The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level." - -I interpret this to mean that, for the 30nm model, - n=128000/4.25~=30117 - L=200/4.25~=47 - U(alpha)=1.17647*(1 - cos(alpha)) (5/4.25=1.17647) -To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198. But I suspect that the bond-lengths between monomers should be fixed at 1.0. If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm). (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25) - bond_length=1.0 (10nm again) - sigma=2.061552 (Yes, this is less than 3.0<-->30nm. See below.) - - - - ---- Excerpts from the Supplemental section of Naumova et al Science 2013 --- - -From p. 18 of the supplemental materials section of Naumova et al Science 2013. - - (This section was probably written by Maxim Imakaev.) - - In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string†polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes. - For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes. - - We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo. - -Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20). - - 1. Polymer simulations - - To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise. Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds. All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius. - - To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature. The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential. - - Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red. - - SECTIONS 2-5 SKIPPED - -6. Two-stage process: linear compaction - axial compression - -To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first -300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction. - -Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process. - -To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map. - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh deleted file mode 100755 index aed66719f0..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh +++ /dev/null @@ -1,8 +0,0 @@ - - -for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done - -echo 61 3.0 0 -5 - -for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt deleted file mode 100644 index f8dfea089b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt +++ /dev/null @@ -1,47 +0,0 @@ -# This file contains the definition of a molecule named "CondensinMonomer". -# (This particular molecule contain only one atom, but that is up to you.) -# Later, multiple CondensinMonomers can be connected together to build a molecule. - - - -CondensinMonomer { - - # atom-id mol-id(ignore) atom-type q x y z - - write("Data Atoms") { - $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 - } - - # (The x y z positions will be changed later with move commands - # You can spedify charge and other properties by changing the atom_style.) - - - - # atom-type mass - - write_once("Data Masses") { - @atom:A 1.0 - } - - # pairwise interactions (between non-bonded atoms): - # - # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) - # - # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 - # - # atom-type atom-type pair_style epsilon sigma - - write_once("In Settings") { - # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 - #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 - # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 - # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. - # 10nm fiber - #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 - # 30nm fiber (4.25^(1/2)=2.0615528128088303) - #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 - } - -} # CondensinMonomer diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw deleted file mode 100644 index 9137c70616..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw +++ /dev/null @@ -1,32768 +0,0 @@ --25.8563 0.5868639 -10.5686 --26.7104 0.5123159 -10.988 --26.6472 -0.3489721 -10.3989 --27.477 0.09032793 -9.96323 --27.5656 0.5432849 -9.07679 --26.9532 1.30193 -9.02479 --27.7767 1.68179 -8.50491 --28.3972 2.40457 -8.91213 --28.6132 3.17136 -9.43966 --29.5915 2.93084 -9.73989 --29.9486 2.90331 -8.78678 --29.5668 3.82558 -8.58056 --29.4603 4.69627 -9.07626 --29.3895 5.66981 -9.03451 --30.1683 5.95262 -9.57885 --29.7252 6.82771 -9.62399 --29.3815 6.72967 -10.6049 --29.3359 7.11535 -11.5251 --28.6608 7.01853 -12.2411 --29.4269 7.23933 -12.8807 --28.8974 7.95352 -13.1355 --28.0615 8.41522 -13.369 --28.0899 7.83209 -14.2049 --28.9177 7.60378 -14.7609 --28.5783 7.72824 -15.6631 --28.8091 8.6176 -15.7699 --27.8292 8.72143 -15.4435 --27.0719 9.11061 -15.8328 --27.6533 9.78633 -16.3367 --27.7805 10.078 -15.4008 --27.4267 11.0102 -15.2806 --26.759 11.2425 -15.9727 --25.8124 10.7779 -16.0688 --25.9429 9.74176 -16.1052 --25.4567 8.84701 -16.0595 --25.0517 8.38721 -16.808 --24.4227 9.04521 -17.207 --23.8866 9.76185 -17.5133 --24.3909 10.0475 -16.6904 --25.0046 9.89792 -16.0027 --24.2884 10.043 -15.2759 --23.7492 10.8581 -14.9341 --23.4663 10.2023 -14.2305 --22.567 9.78524 -14.4336 --22.3801 10.3667 -13.6503 --22.207 11.2232 -14.0766 --22.1804 11.7239 -14.9411 --21.7644 12.6471 -14.7781 --20.9193 12.8327 -14.2212 --20.6343 13.0464 -15.1856 --20.0922 13.5451 -14.5286 --19.2983 13.914 -15.0082 --19.4023 13.0675 -15.5298 --18.5232 13.3107 -15.1504 --18.7586 12.7611 -14.334 --18.131 13.2514 -13.8647 --17.6729 12.5626 -13.1865 --16.7235 12.2766 -12.9417 --16.4151 12.9808 -12.2597 --16.515 12.6115 -11.3464 --17.2797 13.2961 -11.2699 --18.0935 13.8348 -11.2771 --19.1087 14.0856 -11.266 --20.0859 13.9469 -11.2803 --20.6702 13.1886 -11.171 --21.1132 13.6779 -10.4824 --20.7554 14.0923 -9.66475 --20.0092 13.3717 -9.46904 --20.2154 12.4286 -9.67692 --20.3212 12.0637 -10.6268 --20.6477 11.3656 -11.2997 --19.6829 11.205 -11.3344 --19.8476 11.8356 -12.123 --20.6059 11.9227 -12.7203 --19.6468 11.9213 -13.2611 --19.1986 11.5456 -14.0954 --19.4092 11.422 -15.1036 --18.97 10.6398 -15.5632 --19.2307 10.3891 -16.4246 --19.7998 9.63451 -16.5879 --19.0267 9.23752 -17.0947 --18.9718 8.51511 -16.4976 --18.5581 8.14381 -15.6756 --17.8601 8.72615 -16.1132 --16.8864 8.95457 -16.1283 --17.2573 8.65394 -17.0059 --16.8834 8.877 -17.9317 --16.9804 7.93611 -17.8517 --16.3517 7.18904 -18.1058 --15.44 7.46366 -18.4049 --14.6079 8.00931 -18.3901 --13.993 7.99908 -19.2032 --14.6716 7.33714 -19.1401 --15.2908 6.5047 -19.3095 --15.7928 5.64885 -19.0565 --14.9593 5.79763 -18.5547 --14.8818 5.10065 -19.2857 --14.9343 4.63209 -20.1751 --14.819 3.75787 -19.7859 --14.9014 2.77884 -19.7258 --15.8254 2.34137 -19.8546 --16.7518 2.11938 -19.9102 --17.2858 1.38873 -19.6316 --17.6051 2.23194 -19.3101 --17.4759 2.2122 -18.2935 --16.555 1.90863 -17.996 --16.3599 1.18543 -17.2873 --16.6597 0.2817609 -17.0068 --17.4192 -0.1762871 -16.5829 --17.5676 0.3030899 -15.6993 --18.4786 0.2816979 -16.1894 --19.3873 -0.03042487 -15.8965 --19.1305 -0.9198991 -16.3767 --18.8053 -1.89678 -16.5631 --17.8952 -2.29912 -16.367 --17.881 -1.7091 -15.4693 --18.034 -2.7152 -15.2978 --17.6676 -3.55164 -14.8756 --16.7023 -3.52134 -15.1619 --15.9315 -4.17398 -15.1337 --15.0123 -4.0393 -14.7833 --14.3289 -4.18259 -14.1178 --14.8199 -3.5703 -13.5025 --14.0673 -3.45279 -12.9118 --13.8652 -2.4677 -12.6746 --14.7013 -2.51433 -12.1349 --14.7591 -1.57501 -12.6047 --14.3849 -0.7913011 -12.8965 --15.0335 -0.6417921 -12.0814 --15.9264 -1.16147 -11.9717 --15.4966 -1.75734 -11.2786 --16.3186 -1.89513 -10.7004 --17.3447 -1.99074 -10.7706 --16.8078 -2.28381 -11.5947 --17.5234 -2.81286 -12.0644 --18.1535 -2.10741 -11.7565 --19.0461 -2.18436 -11.3109 --18.9286 -1.33458 -11.7392 --18.6673 -1.3773 -12.7462 --18.9847 -2.20517 -13.2055 --19.0146 -1.52805 -13.9914 --19.5602 -1.22894 -14.7766 --19.9174 -0.6614531 -13.9545 --19.3542 0.1054139 -14.1998 --20.0903 0.7562789 -14.2155 --20.2834 1.58939 -14.6348 --19.7527 2.45077 -14.9298 --20.7223 2.72193 -15.1458 --20.74 2.42061 -15.9961 --19.8152 2.19964 -16.3204 --18.971 2.3405 -15.7096 --18.6579 3.23116 -16.186 --17.7978 3.59352 -16.3547 --16.97 4.12994 -16.4791 --16.5011 3.5915 -15.7777 --16.0202 3.89081 -14.8962 --15.6429 3.25724 -14.3553 --14.7397 3.4752 -14.0485 --14.7642 3.81665 -13.1634 --14.4103 3.11518 -12.5644 --14.1883 3.73765 -11.7934 --14.3687 4.55216 -11.3856 --14.3268 4.88789 -12.3038 --15.1957 5.38065 -12.2756 --15.6408 5.01672 -13.0703 --15.754 4.13848 -12.5652 --16.3934 3.81218 -11.8968 --17.3731 3.98553 -11.5679 --17.384 4.61053 -12.3523 --17.0088 4.58629 -13.3268 --16.9114 5.16535 -14.0992 --16.9721 4.49621 -14.7963 --17.4023 3.56368 -14.6457 --18.2437 3.01085 -14.8456 --18.9477 3.16093 -14.2124 --19.6747 3.18298 -13.6077 --19.7802 2.66669 -12.7379 --20.4554 2.80231 -11.9906 --20.4431 2.28754 -11.1622 --21.1143 2.59765 -10.4807 --20.9793 1.72854 -10.0128 --21.0842 1.50483 -11.0246 --20.9463 1.76967 -12.0029 --21.5215 1.65595 -12.8724 --20.7484 1.53806 -13.5953 --21.5147 1.8493 -14.0826 --22.1459 1.33063 -14.7072 --22.9431 1.84812 -14.4744 --22.7432 1.55197 -13.5012 --22.5353 0.9422309 -12.7665 --23.4761 0.6851639 -12.5404 --23.8994 1.26011 -11.8804 --24.8117 1.00207 -12.25 --24.7453 0.6228869 -11.2856 --24.4099 1.46353 -10.7859 --24.2156 1.08345 -9.92118 --23.9937 2.01383 -9.72414 --23.8821 1.55967 -8.80694 --23.1616 1.83299 -8.1557 --22.9368 0.9799999 -7.79402 --22.7938 1.01153 -6.77103 --22.282 1.33482 -6.03303 --21.7229 1.39943 -6.76258 --21.5632 2.28103 -7.17858 --22.1153 2.04263 -7.95071 --21.1521 1.81223 -7.9383 --20.2267 1.89201 -7.51006 --20.4022 2.54211 -8.20325 --20.1076 3.39324 -7.89601 --19.5829 3.63982 -7.07314 --20.4682 4.13108 -7.05735 --21.4609 4.07088 -7.26429 --22.4326 4.22327 -6.95141 --22.893 4.43111 -6.15759 --23.7141 4.5535 -5.56708 --23.7779 5.31258 -6.18703 --23.8107 5.5558 -5.2089 --24.1892 5.16575 -4.31158 --24.2642 4.19842 -4.181 --24.2279 3.45123 -4.79567 --23.4687 2.77491 -4.99256 --23.0143 2.26585 -4.25556 --22.2432 2.16176 -4.87894 --21.7419 1.2533 -4.75704 --22.0968 1.21416 -3.8024 --22.7806 0.5350559 -4.01422 --23.6328 0.2559729 -4.35221 --24.0303 -0.3617141 -3.7317 --24.9241 -0.5948691 -3.83129 --25.6046 -1.01985 -4.47234 --26.5494 -0.6524121 -4.43946 --26.4332 -0.2285731 -3.51306 --26.922 0.4146309 -3.98824 --26.4263 0.8423219 -3.24398 --25.4875 0.9672159 -3.0102 --24.7855 0.3162459 -3.03382 --24.9032 -0.1652891 -2.20006 --24.1983 0.3436869 -1.65527 --24.2367 -0.1167971 -0.8324459 --23.3077 -0.04702097 -0.4668039 --23.1737 -0.7292341 0.2001991 --22.5559 -1.46595 0.4460061 --21.577 -1.35345 0.2161661 --20.8363 -1.9097 -0.1096419 --20.7858 -1.61539 -1.07873 --21.4913 -2.36956 -0.8332489 --22.0615 -1.61814 -1.21159 --22.6785 -1.58587 -2.02932 --22.7663 -2.63773 -2.08106 --23.7854 -2.85467 -2.09393 --24.4557 -2.43234 -2.47204 --25.0568 -1.88463 -3.05873 --25.9844 -1.50836 -2.92654 --26.2935 -2.2406 -3.56529 --25.8251 -2.26259 -4.43451 --26.2848 -2.88835 -5.07604 --25.5881 -2.8131 -5.77061 --25.9173 -1.98419 -5.91531 --25.277 -2.31206 -6.55531 --24.5189 -1.64248 -6.34188 --24.4214 -0.9918181 -7.13427 --24.1118 -0.7030901 -8.02954 --23.5344 -0.8902171 -8.84978 --22.9726 -1.68293 -8.90733 --22.2013 -1.96503 -9.50532 --21.3167 -2.39383 -9.55061 --20.3198 -2.15525 -9.52206 --19.4324 -2.51221 -9.13619 --19.1059 -2.8896 -10.0447 --19.506 -3.69665 -10.5051 --20.3179 -4.18677 -10.3733 --21.1743 -4.01533 -10.9126 --21.298 -4.49088 -11.774 --20.2387 -4.52844 -11.5665 --20.025 -5.19714 -12.1984 --20.0741 -5.31846 -13.2354 --20.1441 -4.34337 -13.4481 --20.4303 -4.25003 -14.3514 --21.0711 -3.57061 -14.0453 --21.8848 -3.75512 -13.5328 --22.8333 -3.96238 -13.6698 --23.0963 -4.29805 -12.7972 --23.897 -4.26723 -12.2585 --23.7472 -3.32062 -12.0912 --24.039 -2.43183 -11.8307 --24.1953 -1.43199 -11.9438 --23.5045 -1.71444 -12.517 --22.8381 -1.75465 -11.8201 --21.9794 -1.50973 -11.4719 --21.3081 -2.27073 -11.6703 --21.4259 -1.65348 -12.4337 --21.4072 -0.6430501 -12.7374 --21.2197 -1.15077 -13.5402 --21.4653 -1.61533 -14.3711 --21.678 -2.3134 -15.1053 --21.761 -1.80632 -15.8858 --22.3001 -2.39992 -16.4375 --21.8204 -3.30329 -16.4608 --22.7742 -3.17108 -16.1462 --23.0109 -4.12131 -16.396 --22.8974 -4.42068 -17.3218 --22.1833 -3.684 -17.5638 --22.0104 -2.63463 -17.5245 --22.3573 -1.72001 -17.4698 --22.6746 -1.38056 -18.3316 --21.701 -1.1273 -18.1019 --21.3841 -0.2681041 -17.7462 --20.8202 0.5212819 -17.5229 --20.7075 0.6440079 -16.5444 --20.3167 -0.3074361 -16.4489 --20.5917 -0.8066811 -15.6528 --20.3695 -1.45208 -16.4174 --20.322 -1.19686 -17.4115 --19.4338 -0.8807341 -17.9648 --18.7188 -1.56991 -17.9256 --18.0042 -2.10615 -18.4145 --17.217 -1.69111 -18.8235 --16.2306 -1.41386 -18.5311 --16.7092 -0.9373331 -17.9111 --16.4979 -1.22498 -16.9822 --15.8415 -0.7155781 -16.33 --16.0524 -1.64982 -16.0909 --16.0128 -1.34105 -15.1715 --15.6615 -2.09726 -14.6692 --15.7354 -1.26878 -14.055 --16.0778 -2.01875 -13.5013 --15.9748 -3.09989 -13.4163 --16.1937 -4.0262 -13.2199 --15.4769 -4.06166 -12.555 --15.7424 -4.9739 -12.405 --14.9714 -4.94772 -13.0002 --15.3565 -4.93115 -13.9477 --16.1099 -5.42589 -14.4363 --15.6769 -6.23915 -14.6239 --15.246 -5.98584 -13.7634 --14.6791 -5.83302 -14.4935 --14.4311 -5.99171 -15.4273 --13.591 -6.59059 -15.5913 --12.9453 -7.1745 -16.1371 --12.568 -6.26884 -16.5108 --11.6704 -6.64677 -16.5889 --11.2363 -6.5454 -15.7211 --10.6347 -5.81869 -15.9475 --10.0673 -5.08615 -15.5708 --9.45484 -4.91716 -14.7951 --8.75531 -4.93882 -14.1485 --8.40791 -4.1225 -14.7833 --9.14234 -3.81697 -14.2233 --9.77868 -4.5475 -13.8726 --10.0638 -4.62782 -12.9383 --10.4512 -3.63414 -12.8536 --11.0145 -3.87285 -11.9944 --10.0697 -3.81642 -11.6787 --9.31059 -4.30305 -11.26 --9.60032 -5.16846 -10.8412 --9.34082 -6.08307 -11.3031 --10.0144 -6.29671 -11.9917 --10.9442 -6.62142 -11.6513 --10.6611 -6.17844 -10.747 --11.6936 -6.10385 -10.6628 --11.5512 -6.26953 -9.73332 --12.0704 -7.02388 -9.51283 --11.4924 -7.47781 -10.1873 --11.1993 -7.43765 -11.1675 --12.1786 -7.27366 -10.9058 --13.1519 -7.2406 -10.5898 --13.6418 -7.28857 -11.4881 --13.5321 -8.25764 -11.6171 --14.2794 -8.84029 -11.7908 --13.6941 -8.99123 -12.5348 --14.1924 -9.78237 -12.7769 --14.6249 -10.3013 -13.5206 --14.3375 -11.2162 -13.6007 --13.5142 -11.1185 -14.1652 --12.5665 -11.3487 -14.1106 --11.8236 -11.9771 -14.3079 --11.394 -11.8163 -15.2164 --12.2585 -11.5803 -15.5423 --12.0044 -12.1814 -16.2783 --12.116 -11.7947 -17.174 --11.8405 -10.7974 -16.9867 --11.4812 -10.1428 -17.6056 --12.0887 -10.7471 -18.0865 --12.3105 -10.9978 -19.0697 --11.4504 -11.527 -18.9875 --10.5527 -11.2132 -19.4602 --10.5049 -10.2766 -19.2505 --10.4926 -10.2592 -18.2383 --9.96593 -9.93874 -17.4711 --8.98651 -10.233 -17.2828 --8.23076 -10.7276 -16.8663 --7.69255 -11.5365 -16.4764 --7.04511 -10.9534 -16.9666 --7.57158 -10.5399 -17.6979 --7.3741 -10.7509 -18.6718 --7.95722 -10.6033 -19.4512 --8.4977 -10.7575 -20.3146 --8.9983 -11.6007 -20.4842 --8.85562 -11.3792 -21.4364 --8.02492 -10.9297 -21.2218 --7.10975 -11.2055 -21.0615 --6.36105 -10.565 -20.9116 --7.07769 -9.84954 -20.876 --7.5931 -9.45155 -21.6635 --8.37761 -9.79051 -22.2354 --8.40777 -10.5986 -22.9075 --7.50114 -10.7609 -23.3428 --8.27201 -10.6911 -23.9728 --8.51983 -11.2028 -24.8071 --9.50126 -11.468 -25.0398 --9.8036 -10.5247 -25.2166 --9.80368 -11.1068 -26.0207 --9.06524 -11.337 -26.6722 --8.25793 -10.6206 -26.4318 --8.30776 -9.93345 -25.697 --8.54232 -9.00526 -25.8649 --8.68932 -8.4119 -25.0727 --9.11495 -7.70466 -25.6204 --8.89314 -6.76075 -25.8332 --9.63848 -6.21479 -25.4451 --9.90435 -5.35585 -25.9436 --10.286 -4.89325 -26.7268 --10.0949 -4.03774 -27.2203 --10.5785 -3.15085 -27.5332 --10.3264 -2.18899 -27.3749 --11.3071 -1.83547 -27.477 --11.0284 -2.1312 -28.4142 --10.5218 -2.40206 -29.2192 --11.4386 -2.85941 -29.2217 --11.7134 -2.42087 -30.0074 --12.5133 -2.94645 -30.3289 --13.3245 -3.45081 -30.1944 --12.6231 -3.87517 -29.6183 --13.2653 -4.14952 -28.9035 --13.5664 -3.70777 -28.0554 --14.3033 -3.36063 -27.4786 --14.5378 -3.87703 -26.5963 --15.5347 -3.94854 -27.021 --15.43 -2.90776 -26.9528 --15.0983 -2.34711 -27.7501 --15.8232 -2.5726 -28.3329 --16.691 -3.08293 -28.5635 --17.0077 -2.91261 -27.6673 --17.9846 -3.26305 -27.8179 --18.8816 -2.96541 -27.3956 --19.8258 -3.00054 -27.4892 --20.2731 -3.6932 -26.974 --21.0432 -3.71531 -26.4228 --22.0423 -3.58205 -26.3708 --22.2475 -4.41891 -26.9783 --22.7614 -3.68557 -27.1679 --23.3486 -2.99866 -26.6913 --23.3934 -3.3804 -25.8036 --24.3682 -3.6321 -25.579 --24.1188 -4.22707 -26.379 --25.0067 -3.70569 -26.4685 --24.3258 -3.06929 -26.4077 --24.7793 -2.28548 -26.1638 --23.8414 -1.85395 -26.3087 --24.1964 -1.43747 -25.4912 --24.2769 -1.18498 -24.5353 --24.4843 -0.2016161 -24.593 --23.5664 0.3086119 -24.5668 --23.2719 -0.3460051 -23.9883 --22.4987 -0.8680051 -23.4815 --22.1155 -1.4125 -22.7351 --22.784 -1.16018 -22.0382 --23.6298 -1.76748 -22.0793 --23.8022 -1.47638 -23.0535 --24.5079 -2.10188 -22.6156 --25.2085 -2.8521 -22.6358 --25.6327 -3.43621 -21.8898 --24.6709 -3.66382 -21.8703 --24.1058 -4.3945 -22.2365 --24.6879 -4.2968 -23.0118 --23.8328 -3.80287 -23.1386 --23.0237 -3.57034 -22.5497 --22.3468 -3.92298 -23.2242 --21.5371 -4.25193 -22.6711 --20.7385 -3.72843 -22.3017 --19.7313 -3.73469 -22.1907 --19.7719 -3.03947 -22.8797 --20.609 -2.94401 -23.3899 --21.5685 -2.7852 -23.3197 --21.9797 -2.04976 -23.7793 --21.1369 -1.83748 -24.2499 --20.3198 -1.39421 -23.8686 --19.9618 -0.4840651 -23.5973 --20.3029 -0.4283571 -22.7109 --19.3745 0.003753084 -22.7948 --18.5246 -0.06300757 -22.2009 --18.403 0.7198969 -22.7784 --19.0691 0.9318659 -23.5268 --19.9428 1.32639 -23.8487 --19.7276 1.94972 -24.6686 --19.4553 0.9763519 -24.8638 --19.6463 0.1258659 -25.2377 --19.7933 -0.1393001 -26.2108 --18.9664 -0.8306961 -26.3255 --19.0494 -0.9137051 -25.4034 --18.3153 -1.50045 -25.7667 --18.6257 -1.68272 -24.7786 --17.7605 -1.82306 -24.4216 --17.5338 -1.06268 -23.7354 --16.9073 -1.14972 -22.9642 --16.1363 -1.66513 -22.7661 --15.9561 -0.7064121 -22.7082 --15.1493 -0.1638731 -22.8609 --14.1708 0.1030579 -22.998 --13.5673 0.4471589 -23.6569 --13.1588 0.6514069 -24.5773 --13.8787 1.32222 -24.9563 --13.6371 1.7181 -25.8494 --13.4406 1.16625 -26.6492 --13.9156 1.4352 -27.4876 --14.3891 0.5685549 -27.7966 --14.412 0.1471539 -26.8736 --13.4903 -0.1858781 -26.9779 --13.7806 -0.3997161 -27.9497 --12.7852 -0.6466661 -28.164 --12.7712 0.2598879 -27.6997 --11.971 0.9045509 -27.9052 --11.4918 1.75427 -28.0334 --10.9562 1.77833 -28.9214 --11.2952 2.46877 -29.5439 --11.7232 3.33069 -29.3916 --12.5304 3.06653 -28.8165 --12.0592 3.28713 -28.0584 --12.7883 3.08135 -27.4393 --13.6429 2.6475 -27.1292 --14.2345 2.51575 -26.3703 --15.1804 2.17383 -26.4581 --15.9157 1.91143 -27.1101 --16.1481 0.9636179 -26.8481 --16.9105 0.7018659 -26.2791 --16.4335 0.2572729 -25.5955 --15.5872 0.3805739 -26.1178 --14.8654 1.01253 -25.9001 --14.5621 0.2318229 -25.3964 --14.0702 -0.4297191 -24.746 --13.0937 -0.8027531 -24.8256 --13.4949 -0.7447681 -25.7676 --14.4473 -0.9047931 -25.8069 --15.0988 -1.27633 -25.1426 --16.1185 -1.44734 -25.2172 --16.7215 -1.13494 -26.024 --17.0873 -0.6425631 -26.7745 --16.1534 -0.5712581 -27.136 --15.9354 -0.9912921 -28.0354 --16.2302 -1.0986 -28.9917 --15.3606 -0.7399631 -29.0913 --15.4607 0.1021469 -29.5757 --15.4081 1.0926 -29.7703 --15.683 1.97354 -29.3951 --16.7075 1.89867 -29.3432 --17.376 1.78135 -28.6269 --17.31 2.02941 -27.6077 --16.8212 2.83513 -27.1585 --16.8788 2.02027 -26.6443 --17.0923 2.50362 -25.7796 --17.6422 1.7203 -25.5951 --18.4417 1.81351 -25.0321 --17.8929 2.43164 -24.5866 --17.8667 3.29302 -24.8957 --17.069 3.68208 -24.5792 --16.1049 3.79114 -24.7344 --15.9806 4.48272 -25.4426 --15.5136 4.97326 -26.185 --15.2777 5.95951 -26.1206 --15.7975 6.47755 -25.3934 --14.9728 7.0361 -25.6069 --15.0511 7.9821 -25.3925 --14.7347 8.11099 -24.4858 --15.0234 8.28564 -23.62 --14.5984 7.62586 -23.0384 --13.8575 7.17583 -23.5805 --13.6437 6.5699 -24.3299 --14.3268 5.99542 -23.9076 --13.786 5.83896 -23.1077 --13.85 5.42903 -22.2 --13.5308 4.75701 -21.5152 --13.3157 5.44949 -20.8592 --12.7238 5.94298 -21.494 --12.3516 6.48505 -22.2703 --11.5198 6.70707 -22.6846 --11.8851 7.16386 -23.4582 --12.2304 7.38446 -24.3907 --11.65 8.13018 -24.1328 --11.4788 8.50117 -23.2482 --12.1581 9.21967 -23.3188 --13.0971 9.11135 -23.2279 --13.8029 8.97546 -22.5626 --14.1024 9.58313 -23.2839 --15.0245 9.44259 -23.7292 --15.1087 9.41592 -22.7526 --15.3262 8.96901 -21.8587 --15.0665 8.90728 -20.9134 --15.542 8.90633 -20.0151 --15.8199 8.48343 -19.0673 --15.5289 9.36219 -18.6891 --15.0782 10.1105 -18.2245 --14.4669 9.80677 -17.5089 --14.9014 9.06404 -17.0326 --15.1635 8.15976 -17.495 --14.9351 7.30085 -16.9297 --15.1475 6.98199 -16.0979 --14.7508 7.91614 -15.9661 --15.0764 7.46294 -15.1466 --14.3953 7.41372 -14.4446 --13.8092 6.65822 -14.8363 --13.292 6.4189 -13.9991 --13.2894 5.75966 -13.1682 --12.5019 5.29636 -12.9255 --11.5011 5.2434 -12.7439 --10.7536 4.70814 -13.0932 --10.4187 3.83934 -13.5491 --10.3923 2.95502 -13.2064 --10.7381 2.88137 -14.0818 --11.2661 3.43146 -14.7193 --11.6551 2.9874 -15.4448 --11.5854 3.91449 -15.7018 --11.5552 4.35131 -16.6595 --11.137 4.74654 -17.4655 --10.4221 5.02237 -16.9458 --9.71197 5.12683 -17.6277 --8.83725 4.83988 -17.2381 --8.88538 4.65888 -16.3297 --9.57604 5.35886 -16.1615 --9.13474 5.73116 -15.3628 --9.13042 6.21202 -14.5436 --9.94948 6.79624 -14.6417 --10.8865 6.48214 -14.7772 --11.9544 6.61477 -14.7121 --11.6597 7.00546 -15.5667 --12.4381 6.8123 -16.1907 --12.4057 6.03222 -15.5426 --11.5273 5.64895 -15.8117 --11.532 5.38656 -16.728 --11.591 5.66589 -17.6646 --12.5932 5.53358 -17.379 --12.6347 5.36413 -18.3777 --12.2989 5.81521 -19.1927 --11.6157 5.14812 -19.0257 --11.5948 5.45521 -20.0043 --11.3668 4.52142 -20.1566 --10.4705 4.69271 -19.83 --9.77194 5.40387 -19.7421 --9.77878 6.36477 -19.61 --9.40138 6.20925 -18.6334 --8.58776 6.4536 -18.0963 --7.74504 7.03884 -18.1918 --7.20188 7.76355 -18.6132 --7.7134 8.33719 -17.9293 --7.35443 7.69153 -17.2412 --6.48074 7.20294 -17.0333 --5.91669 6.64721 -17.5466 --5.20684 6.43124 -18.1012 --5.47036 7.30161 -18.5243 --5.54396 8.14056 -19.0888 --4.79284 8.67187 -18.9327 --4.38714 8.86877 -18.1019 --3.76949 9.70272 -18.1709 --4.48128 10.379 -18.5119 --4.79145 10.7156 -19.4329 --5.18038 9.99577 -20.2104 --5.61257 9.8526 -21.0794 --4.93884 9.52865 -21.7385 --5.20249 8.87644 -22.4878 --5.37311 8.60411 -21.4697 --5.7918 7.87792 -20.8753 --6.6202 7.36896 -20.6852 --7.15142 8.29436 -20.9982 --7.05435 9.33876 -21.2149 --7.96668 9.54404 -20.7737 --8.73077 9.70239 -20.0854 --8.47981 10.5871 -19.681 --8.19693 11.5536 -19.5107 --7.80598 11.9031 -20.3831 --7.56485 11.1827 -21.0652 --7.80432 11.8229 -21.7507 --8.03175 12.296 -22.5631 --7.34928 13.2119 -22.5716 --7.98101 13.34 -23.3127 --8.61221 13.7687 -23.9656 --9.54158 13.5263 -24.185 --9.77004 14.527 -24.1728 --9.43491 14.2821 -23.3086 --9.13346 14.3512 -22.3618 --9.36129 15.3342 -22.4936 --8.3367 15.2938 -22.7589 --7.41589 14.9901 -22.3982 --6.66353 14.3231 -22.4849 --6.49007 14.1959 -23.4769 --6.41634 14.2999 -24.4873 --5.6011 13.7938 -24.1463 --5.91981 12.8627 -23.8923 --6.16215 12.0831 -23.2633 --5.81201 12.4721 -22.3599 --5.5599 12.1475 -21.5351 --5.96835 12.2793 -20.6994 --5.00364 11.8383 -20.6168 --4.64198 12.6928 -20.3398 --4.05812 13.1228 -19.741 --3.60403 12.9907 -18.8149 --3.15329 12.2647 -18.2303 --2.30949 12.6965 -18.5033 --2.55074 12.8643 -19.4554 --1.63642 13.1478 -19.8705 --1.3597 13.6129 -19.06 --1.34937 14.3394 -18.3281 --1.35559 13.4486 -17.9689 --1.3002 12.706 -17.2235 --1.05004 13.1238 -16.3434 --1.49723 13.8118 -15.7247 --2.38258 14.3252 -15.9611 --2.99734 13.607 -16.3238 --2.84211 12.7632 -15.7478 --3.36914 12.0644 -16.1572 --3.9657 11.5672 -15.6938 --3.2478 11.832 -14.9438 --2.99585 10.8357 -15.1468 --2.56491 10.1104 -14.5974 --2.40933 9.13073 -14.3786 --3.36063 9.05637 -13.8779 --4.33247 9.27712 -13.7847 --4.99479 9.30484 -14.5985 --4.84807 8.35826 -15.0281 --5.77462 8.03437 -15.4531 --5.99319 8.74293 -14.8063 --6.31852 9.16294 -15.6597 --6.08742 10.0391 -15.8945 --5.91921 10.9666 -15.5192 --5.76961 11.4011 -16.4502 --5.41827 10.9374 -17.211 --4.81489 10.0796 -17.1079 --4.63718 10.9134 -16.5284 --3.82243 10.3758 -16.8657 --2.85741 10.4849 -16.7408 --2.30615 11.3129 -16.5077 --1.81277 11.2645 -17.3607 --0.840396 11.3652 -17.7354 --0.198197 11.9893 -17.2515 --0.01884423 11.3805 -16.4976 --0.752929 11.207 -15.8391 --1.0341 11.3315 -14.905 --0.714034 11.9221 -14.1348 --1.34841 11.8609 -13.3913 --1.63952 12.7005 -12.9051 --2.18417 12.5998 -13.7095 --2.24902 11.5828 -13.3987 --3.23614 11.4275 -13.7107 --3.74989 10.7502 -13.1799 --4.68411 10.8137 -12.7606 --4.92419 9.8593 -12.4386 --5.75549 9.2036 -12.3514 --6.16583 9.80532 -12.9615 --6.20426 10.475 -13.7062 --6.43772 11.0795 -14.4379 --7.20501 10.6198 -14.8933 --8.0165 10.1688 -14.8465 --8.63629 10.1431 -14.0581 --9.25197 10.5659 -14.7338 --8.81672 10.9947 -15.5471 --9.49481 10.3521 -15.8232 --10.2319 9.74245 -16.2206 --9.89958 10.4054 -16.8952 --10.4335 10.4479 -17.7681 --10.67 9.4728 -17.6017 --10.8786 8.53515 -17.8965 --11.7891 8.45758 -18.2489 --11.8777 7.53139 -18.3992 --12.1713 7.42677 -19.3116 --12.6844 7.29423 -20.1393 --11.7842 7.05778 -20.4534 --11.6284 7.96778 -20.7592 --12.5245 8.31246 -21.1789 --12.0089 9.1548 -21.3868 --11.1327 8.89798 -21.0663 --11.0813 9.88473 -20.9762 --11.6194 9.68921 -20.1269 --12.6093 9.71676 -20.2664 --13.6163 9.79655 -20.0931 --13.6504 10.1861 -21.0249 --13.0311 10.9462 -21.3592 --12.5307 10.5681 -22.1415 --11.991 11.4287 -22.2519 --11.2951 10.6241 -22.3841 --10.678 11.4285 -22.3333 --10.2719 11.149 -23.2077 --9.67635 10.4485 -23.6213 --10.4328 10.2984 -22.9904 --10.6665 9.88724 -23.8537 --11.0712 9.38184 -24.644 --10.9614 9.97458 -25.4246 --11.6713 10.5648 -25.7854 --11.4407 11.5036 -25.6859 --12.2005 12.1474 -25.6939 --11.6101 12.8345 -26.2027 --11.8256 13.7849 -26.1083 --10.8849 13.648 -25.8221 --10.3544 12.905 -25.4385 --9.83372 12.1079 -25.3286 --9.10863 11.9729 -24.5663 --8.24733 12.4259 -24.2467 --7.84933 12.8564 -25.0217 --7.59603 12.4778 -25.882 --6.83581 12.5847 -26.531 --7.30478 12.8352 -27.3951 --7.66747 12.0858 -27.8366 --7.89393 11.1603 -27.4827 --8.84208 10.797 -27.5523 --8.81668 11.7878 -27.7691 --9.54085 11.4194 -28.3533 --9.38809 11.4541 -29.336 --8.95109 11.7855 -30.1588 --8.86157 12.248 -31.1243 --8.84027 11.2373 -31.3378 --8.09185 10.9227 -31.9329 --7.68461 10.8415 -30.9864 --7.34468 9.94694 -30.8145 --7.59725 9.42885 -30.0005 --6.71674 9.43393 -29.4685 --5.81975 9.54084 -29.0788 --5.15482 8.81418 -29.1457 --5.13595 8.75231 -28.1364 --5.53545 9.13414 -27.2412 --5.88517 8.66464 -26.4563 --6.56028 8.22266 -25.8375 --6.46397 7.99074 -24.8309 --6.8106 7.06288 -25.0631 --5.88605 6.65292 -25.0386 --4.94506 6.42313 -25.0747 --4.03398 6.72634 -25.3896 --4.58623 6.2821 -26.0836 --5.2129 5.8494 -26.6915 --5.48835 5.1726 -27.3021 --6.00016 5.57662 -28.074 --5.56169 6.51913 -28.1246 --4.56557 6.6857 -28.1041 --4.89687 6.25895 -29.0359 --4.43688 5.56367 -29.568 --4.52641 4.59313 -29.8936 --5.39333 4.17028 -29.6387 --5.39954 4.90034 -28.9512 --6.33679 4.58825 -29.2605 --6.3002 3.77915 -29.8247 --6.71517 3.07819 -29.1702 --7.60913 3.56664 -29.0199 --8.44848 4.07393 -28.7565 --8.83271 5.01744 -28.4563 --9.11738 5.42913 -29.3571 --10.0974 5.24037 -29.3991 --11.0795 4.97349 -29.4387 --10.5449 5.16459 -28.5236 --11.2049 5.93098 -28.2954 --11.3447 6.43796 -29.1855 --11.067 6.50677 -30.1584 --11.9495 6.53043 -30.6313 --11.7867 5.83286 -29.9358 --12.6141 5.62445 -30.3733 --13.0057 6.50663 -30.5894 --13.6109 6.69925 -29.8516 --13.5891 7.64104 -29.6056 --14.1249 7.4484 -30.3611 --13.5283 7.96846 -30.9664 --12.7007 8.47657 -30.9103 --11.981 8.81888 -30.4023 --11.0093 8.69983 -30.4913 --11.1124 8.59187 -29.5845 --10.3085 8.94883 -29.0734 --10.7784 9.80614 -28.7684 --10.0983 9.64579 -28.0666 --9.70578 10.1412 -27.3079 --9.7016 9.15713 -27.1018 --8.90857 8.46981 -27.0382 --9.29676 8.66718 -26.143 --9.37678 8.1671 -25.2922 --8.93205 8.70872 -24.6296 --9.48431 9.36024 -24.0977 --8.74272 9.45467 -23.4648 --7.91199 9.42553 -22.857 --8.40639 8.93988 -22.0876 --8.53644 8.3689 -21.27 --8.82862 9.29892 -21.0899 --8.63285 9.92067 -21.8582 --9.28205 10.7495 -21.9625 --8.88327 11.1102 -21.0753 --9.65291 11.7436 -20.8835 --9.55643 12.5677 -21.4828 --9.52448 13.2032 -20.7014 --9.03444 13.9323 -20.2626 --8.96044 14.9127 -19.917 --8.22267 15.0851 -19.3193 --7.33625 14.912 -19.4895 --7.88342 14.1668 -19.8706 --7.01692 13.7403 -19.4629 --6.21268 13.3191 -19.9231 --5.5082 13.3579 -19.1838 --6.16723 13.6787 -18.4414 --5.47532 14.4207 -18.3353 --5.3065 13.5481 -17.8596 --5.69651 13.1246 -17.0973 --5.08776 13.1197 -16.3101 --4.38563 13.7633 -16.5989 --4.4488 14.4334 -15.8491 --5.37335 14.6601 -16.0628 --5.87564 13.8002 -15.8378 --6.65798 13.5142 -15.1775 --7.39787 13.3369 -15.8583 --8.11089 13.1368 -15.1876 --8.93282 13.0613 -14.6012 --8.75013 12.0903 -14.6497 --7.79478 12.2616 -14.9781 --7.5959 12.4452 -14.0723 --6.93719 12.1 -13.4016 --7.10599 12.2072 -12.388 --7.68004 11.6434 -11.8283 --7.87251 11.4613 -12.7593 --7.19433 10.7912 -12.5637 --6.33868 11.0757 -12.1074 --6.55863 10.8774 -11.1718 --6.62067 11.2632 -10.22 --6.68299 11.4522 -9.26033 --7.68457 11.3516 -9.34793 --7.55667 11.8853 -10.1947 --7.23066 12.4485 -9.44352 --6.40759 12.7699 -9.82458 --6.21356 12.9267 -8.86006 --5.46219 13.4195 -9.37219 --5.23186 13.7009 -10.294 --5.0249 14.6666 -10.6695 --5.5473 14.6341 -9.81682 --5.70543 15.4688 -10.3522 --5.42229 16.2507 -9.76258 --5.05268 16.6456 -8.89764 --6.01752 16.5732 -8.74238 --6.62911 16.1008 -8.07648 --6.31691 15.9218 -7.16945 --6.75727 16.2534 -6.38673 --7.44906 16.3476 -7.10622 --7.70191 16.6848 -8.02413 --7.36285 17.6295 -7.75691 --7.10702 18.2831 -8.46273 --8.10953 18.3411 -8.26804 --8.69371 19.1442 -8.04799 --8.73203 19.7411 -7.24909 --9.441 19.7927 -6.62153 --8.87665 19.5024 -5.82869 --8.12414 18.9269 -5.73722 --7.39845 18.3899 -6.22259 --7.32706 17.8955 -5.39713 --7.59885 16.9699 -5.83055 --8.32335 16.999 -6.40057 --8.60232 16.1344 -5.9744 --9.25312 15.7062 -6.55112 --9.93262 16.0946 -5.8609 --10.8348 16.2408 -5.32242 --10.7397 15.9873 -4.41068 --10.8483 15.0473 -4.61938 --11.2239 14.4467 -3.81256 --11.2737 14.276 -2.86954 --12.2358 14.1116 -2.89413 --12.252 14.5285 -3.79552 --13.1726 14.591 -3.35383 --12.4961 15.3694 -3.43879 --12.2439 15.7341 -2.58923 --11.3841 15.4578 -2.26473 --11.1036 16.3508 -2.53392 --11.1473 16.9843 -3.34181 --11.0943 17.3355 -4.25812 --10.5575 18.0285 -3.84859 --9.81164 18.5607 -3.76729 --9.02434 19.1694 -3.52172 --9.03875 20.2052 -3.35068 --9.03034 20.2821 -4.30302 --9.90998 20.72 -4.49403 --10.552 21.3906 -4.74543 --10.0491 22.0122 -5.44036 --9.43635 21.3099 -5.83062 --8.70144 20.7891 -6.22122 --8.50298 21.0931 -7.21871 --7.87161 21.7378 -6.8709 --7.66742 22.6654 -7.17604 --7.48931 23.2181 -8.02182 --7.46265 24.2408 -8.19642 --7.14917 23.992 -9.09705 --7.64431 23.5154 -9.85873 --8.35374 24.188 -9.6397 --9.26145 23.7371 -9.60265 --9.69329 24.021 -10.5353 --8.95878 24.6742 -10.6669 --8.92723 24.5451 -11.6794 --9.07898 24.8834 -12.5727 --8.74298 25.7791 -13.0569 --8.07377 25.8316 -13.8465 --7.71686 25.6117 -12.909 --7.40328 25.0727 -13.7173 --6.62004 24.6951 -14.2192 --7.16876 24.1326 -13.6555 --7.98595 23.7591 -13.4645 --7.38097 23.4834 -12.7017 --7.86497 22.7313 -12.2631 --8.06629 21.7182 -12.2309 --8.35686 22.2414 -11.396 --7.83597 22.9864 -11.0938 --6.80798 22.9684 -11.099 --5.84453 23.3532 -11.2588 --5.7992 22.6729 -11.9171 --6.37186 22.4792 -12.6627 --5.62042 22.4701 -13.3353 --5.16033 21.7262 -13.8134 --4.92312 20.9147 -14.3171 --4.34958 21.3089 -14.9457 --3.45974 21.0543 -14.5971 --3.08799 20.1124 -14.7643 --3.52132 19.8524 -15.6208 --4.10587 20.0696 -16.4248 --4.63929 19.2318 -16.3324 --5.56699 19.1843 -16.0752 --5.97637 18.3971 -16.6007 --6.4876 17.9563 -17.2823 --7.40066 18.1673 -16.9129 --7.92915 17.3285 -17.2336 --7.81041 16.321 -17.0412 --8.01089 15.4336 -16.615 --8.40725 16.2607 -16.3026 --8.30766 16.2342 -15.3339 --9.06053 16.0441 -14.5637 --9.94426 15.7435 -14.6289 --9.81075 15.4061 -15.6041 --10.6846 15.8754 -15.7046 --11.4879 15.7415 -16.3153 --11.938 15.6974 -17.211 --12.6911 15.4863 -17.7974 --12.9398 14.4902 -17.6318 --13.0998 14.2006 -16.6606 --13.7845 14.9 -16.4361 --14.5738 14.8816 -15.748 --15.1198 15.6918 -15.6931 --14.6609 16.2475 -14.9097 --14.5919 15.5283 -14.1889 --14.7879 16.277 -13.5707 --15.842 16.2262 -13.4623 --15.7049 15.3865 -13.8956 --15.9816 15.0608 -12.9823 --15.6369 15.5146 -12.1715 --15.7606 14.794 -11.4569 --16.6453 15.1755 -11.3082 --17.2218 15.6922 -12.0367 --17.5977 16.2447 -11.2573 --18.0732 16.8713 -12.0066 --18.2866 16.8079 -13.0375 --19.0086 17.0397 -12.3424 --18.903 17.944 -12.0537 --18.9825 18.2895 -12.9553 --19.6997 17.7232 -13.3911 --20.0717 18.4491 -14.0011 --20.8306 18.6387 -14.5282 --21.6854 18.0822 -14.7946 --22.1024 18.8436 -15.3247 --22.6787 18.0656 -15.3652 --23.034 17.2768 -14.8665 --23.6267 16.5183 -14.9407 --23.0007 15.81 -15.3062 --22.3673 15.8483 -14.5818 --21.5114 15.9443 -14.165 --21.4138 15.2544 -14.7364 --20.5514 15.1988 -15.2355 --20.683 14.5479 -14.4978 --21.3071 14.1725 -15.2447 --22.2635 14.3645 -15.1455 --22.9047 14.0905 -14.3697 --23.8364 14.1286 -14.5894 --23.9613 13.1312 -14.6961 --24.7271 12.5144 -14.9604 --24.8189 12.5871 -13.9736 --25.6619 12.3705 -14.4284 --26.483 12.494 -13.764 --27.3443 11.9703 -13.4754 --27.6551 11.4477 -12.7068 --27.7581 10.4714 -12.4545 --27.7287 10.0806 -13.4089 --28.3284 10.1659 -14.1943 --29.2365 10.1411 -13.9867 --30.0324 10.4924 -14.5021 --30.573 10.729 -13.6865 --31.0133 9.77099 -13.4948 --30.7233 8.86599 -13.8294 --31.1793 8.81603 -12.9566 --31.8783 8.1708 -12.6912 --32.5963 8.09343 -12.0373 --33.4971 8.23352 -12.4577 --33.9419 7.84661 -11.6561 --34.0181 6.87722 -11.7534 --34.6612 6.18256 -11.5629 --35.0742 6.66139 -12.3504 --34.2041 6.08759 -12.5931 --33.4019 6.07228 -13.1654 --32.7463 6.5219 -13.6608 --32.8809 6.31311 -14.6489 --33.618 5.62674 -14.7963 --34.5162 5.7196 -14.7244 --35.282 6.0968 -15.3304 --35.0515 5.45537 -16.1148 --34.2724 6.02933 -16.3637 --33.9339 5.23007 -16.974 --33.1552 5.16241 -17.5752 --33.7516 4.9817 -18.3 --33.6843 5.8228 -18.832 --33.6578 6.75957 -18.5393 --32.7787 6.31146 -18.3152 --31.9556 6.71907 -17.9816 --31.0576 6.42412 -18.096 --30.7205 7.15985 -18.7699 --29.7438 7.33477 -19.027 --29.2126 6.6401 -19.4965 --29.2256 6.42344 -18.4874 --28.3242 6.50571 -18.0186 --28.0767 5.55244 -18.3024 --28.5948 4.86554 -18.8725 --28.3001 5.62413 -19.4981 --27.5485 5.02038 -19.6554 --27.4502 5.72467 -20.4039 --26.8666 6.27561 -19.8473 --26.0651 6.57334 -19.3783 --26.3357 7.47622 -19.3197 --25.9304 8.1933 -18.6886 --26.2324 9.20527 -18.68 --26.2092 8.73711 -19.5578 --25.2089 8.8877 -19.344 --24.844 9.52151 -18.7197 --24.8006 10.5485 -19.0004 --23.9539 10.7528 -19.5711 --23.001 11.2007 -19.4998 --22.6704 12.0216 -18.9145 --23.2087 12.8536 -18.9075 --23.1836 13.0499 -19.8592 --22.3841 13.5373 -19.4646 --21.8722 14.1032 -20.1754 --22.2211 14.8263 -19.5295 --22.2988 15.0292 -20.4628 --21.4158 15.3003 -20.4314 --20.8401 15.8031 -19.8128 --20.2297 15.9837 -19.0716 --20.9956 15.613 -18.5868 --21.2568 14.6864 -18.3197 --21.5641 13.9022 -18.7076 --21.2678 13.3029 -19.441 --20.4719 12.7184 -19.5171 --20.0559 13.5055 -19.123 --20.0186 14.1618 -19.8662 --19.114 13.8345 -20.2094 --18.3413 13.4294 -20.7518 --17.9386 12.5128 -20.5193 --16.9701 12.6392 -20.36 --16.7362 11.7357 -20.6216 --17.3205 11.4166 -19.8312 --16.939 12.1733 -19.2894 --16.2936 11.6888 -18.7263 --15.3265 11.7955 -18.778 --14.8316 11.1882 -18.065 --15.7392 11.3087 -17.6247 --16.012 11.7 -16.7402 --16.3903 10.8736 -16.1296 --15.4026 11.0541 -15.9139 --14.7383 11.5492 -15.2862 --14.2846 12.2994 -15.7144 --14.8362 12.9226 -15.3 --15.4459 12.2681 -14.8004 --14.8314 12.176 -13.9867 --14.0515 11.6611 -14.2213 --13.4492 10.976 -13.718 --13.2327 10.221 -14.4192 --14.0626 10.2318 -15.0111 --13.3039 9.76234 -15.4871 --13.4072 9.14027 -16.2241 --12.7828 8.74219 -16.8863 --12.9779 8.28706 -17.761 --13.2658 7.31958 -17.6865 --13.5936 7.09838 -16.7683 --13.7201 6.34969 -16.1261 --14.6298 5.89118 -16.1166 --15.2543 5.43877 -16.715 --16.0091 4.96097 -17.3208 --16.6034 4.24669 -17.6394 --15.6374 4.0503 -18.0545 --16.0006 3.57473 -17.2105 --15.6712 2.72174 -16.8691 --14.7838 3.21309 -16.6815 --14.1712 3.53582 -17.42 --13.3023 3.16923 -17.0605 --13.3787 2.21152 -17.2254 --13.4559 1.36747 -17.7489 --14.3763 1.78208 -17.9943 --14.6492 2.13757 -17.1416 --14.5477 1.08883 -17.2835 --14.0675 0.6063239 -18.1056 --13.5537 -0.1024331 -17.6276 --12.5668 0.02020193 -17.4539 --11.8988 -0.2837721 -16.743 --10.888 -0.1374441 -16.9168 --10.6578 -0.1781361 -15.971 --10.8687 -0.7140171 -15.2035 --11.2238 -1.22669 -14.4592 --11.4322 -2.06389 -14.988 --12.008 -2.26883 -14.2612 --11.8021 -2.98359 -13.6022 --11.7427 -2.42911 -12.7723 --12.4759 -1.83269 -12.5987 --12.3301 -1.2894 -11.7748 --11.4409 -1.54055 -11.4622 --10.6389 -1.3974 -12.1779 --10.4376 -0.6918561 -12.8097 --9.55442 -0.2919981 -13.1729 --9.05818 -0.8190191 -12.448 --9.32121 -1.74202 -12.3299 --8.78283 -2.51179 -11.9168 --8.66779 -2.72829 -12.9149 --7.82722 -3.14845 -12.4986 --7.10964 -2.49019 -12.4076 --6.8233 -1.53771 -12.2442 --7.37608 -0.8277261 -12.6125 --7.39569 -0.3250271 -11.7675 --6.96381 -0.7737071 -10.9432 --7.75423 -1.45378 -11.1053 --7.92566 -2.36644 -10.8302 --7.25855 -3.06364 -11.2714 --7.00364 -3.87577 -10.7336 --6.15385 -3.99123 -10.2302 --6.46917 -4.33442 -9.35048 --6.85588 -4.28688 -8.45322 --6.92485 -4.22438 -7.43521 --7.84734 -3.73364 -7.31931 --8.4827 -4.499 -7.42994 --8.14458 -4.92797 -6.61065 --7.32791 -4.85503 -5.95261 --6.4179 -5.07963 -6.21829 --6.13383 -4.3385 -5.66193 --6.49289 -3.59732 -6.19215 --6.53558 -3.18173 -7.10875 --5.79542 -2.83778 -7.72254 --4.96306 -2.57088 -7.23495 --5.37551 -3.15559 -6.56679 --5.89014 -2.37465 -6.14468 --5.2015 -2.52328 -5.34671 --4.78255 -1.58928 -5.40413 --4.6808 -0.5926911 -5.26923 --4.17532 0.06954653 -5.79454 --5.13747 0.3046149 -6.00534 --4.77446 0.9149219 -6.78899 --4.93364 -0.05221067 -7.07768 --5.06036 -0.7942051 -6.56268 --5.99724 -0.6720131 -6.74385 --6.46051 -0.8794221 -7.63638 --6.08269 -0.5644811 -8.56686 --5.15936 -1.04869 -8.73595 --4.67341 -1.8987 -8.7444 --5.33618 -2.07015 -9.52868 --5.74312 -3.03071 -9.30882 --6.634 -2.83491 -9.03202 --6.84945 -3.16207 -8.07494 --7.11651 -2.20951 -7.92142 --8.08585 -2.22528 -7.98588 --8.26313 -1.8554 -8.93226 --7.41993 -1.72948 -9.16865 --7.98307 -0.9160551 -9.15461 --8.42946 -0.06280867 -8.87139 --8.68347 -0.3167871 -7.91411 --9.71594 -0.4411641 -7.89211 --10.6843 -0.3265851 -7.79444 --10.3599 0.08134713 -8.58346 --10.2697 0.3620349 -9.52579 --11.0472 -0.08321347 -9.87653 --11.6286 0.3745759 -10.5749 --11.0632 0.4728539 -11.405 --10.8408 0.4587639 -12.2921 --10.9879 0.6791979 -13.3067 --10.7682 0.9769439 -14.1626 --11.8021 0.5710499 -14.2618 --12.4178 1.14122 -14.6624 --11.7973 1.7291 -15.222 --11.1754 1.44258 -15.9362 --10.9324 1.76607 -16.8363 --10.6796 1.01038 -17.4414 --9.93239 1.57646 -17.4858 --9.52978 2.42551 -17.775 --9.81727 3.1704 -17.1129 --8.87173 2.96992 -16.6664 --8.83067 2.79788 -15.6615 --8.05345 3.38484 -15.3465 --7.35256 3.5749 -14.7127 --6.5733 3.55457 -15.3277 --6.44216 4.51285 -15.5744 --5.84389 4.14217 -16.2522 --6.552 4.00952 -16.883 --6.97634 3.32496 -17.4312 --7.39032 3.92426 -18.123 --6.94919 3.90841 -18.9773 --5.99748 3.74981 -18.8278 --6.40755 2.81061 -19.0601 --6.33415 3.43249 -19.9122 --5.37771 3.67652 -20.0107 --5.88406 3.01556 -20.605 --5.17999 2.3568 -20.9473 --5.06615 2.74155 -21.856 --5.26278 3.72677 -21.7879 --4.30002 3.77711 -21.3256 --3.77028 3.35203 -22.073 --3.8274 4.0454 -22.8465 --4.32612 4.81192 -23.2454 --3.9924 5.34391 -23.9519 --3.29951 5.86792 -24.4538 --3.55941 6.78079 -24.0667 --3.66199 7.82679 -23.9944 --3.09838 8.35195 -23.2393 --2.39708 8.93836 -23.7103 --2.81642 8.93499 -24.6212 --3.69678 9.27277 -24.9233 --3.15622 9.38475 -25.7644 --2.52736 10.1475 -25.4687 --2.02056 9.99594 -24.5703 --1.61619 10.6391 -25.1887 --0.575806 10.8752 -25.2638 --0.576208 10.4627 -26.1316 --1.29127 11.0811 -26.4169 --1.2238 11.1625 -27.4079 --2.21955 11.2466 -27.1557 --1.73153 12.1049 -27.1706 --2.23972 12.1476 -28.0146 --1.82364 11.6517 -28.8169 --2.03138 10.7405 -28.3526 --2.77193 10.8821 -29.0649 --2.96615 9.97512 -29.244 --2.76195 8.95002 -29.2814 --2.96837 7.97131 -29.2474 --2.60937 7.98571 -28.2672 --1.71548 7.65307 -27.8894 --2.41524 7.3917 -27.2827 --3.16824 6.96128 -27.7384 --3.58609 6.32467 -28.3408 --3.34451 5.35763 -28.6647 --4.21983 4.97551 -28.3601 --4.67631 4.09073 -28.3093 --4.82122 3.97579 -27.3407 --4.9865 3.04585 -27.69 --4.26534 2.60873 -27.1357 --4.258 3.06644 -26.2343 --5.15702 3.16347 -26.6778 --5.53555 3.49575 -25.8098 --6.47363 3.68964 -26.0133 --6.86433 2.78527 -26.2337 --7.75779 2.39119 -26.1441 --7.80699 2.77001 -27.0486 --7.85402 3.67113 -26.682 --8.72688 3.39714 -27.1076 --9.26433 3.87325 -27.8314 --10.177 3.51913 -27.9967 --10.4123 3.61317 -27.0662 --10.5974 4.05461 -26.1122 --11.1944 4.0148 -25.3849 --11.5127 3.21405 -25.782 --10.9009 2.46984 -26.1587 --11.1829 2.37769 -25.1362 --10.7587 2.135 -24.2284 --9.78555 1.89015 -24.3035 --8.80475 2.04858 -23.9656 --8.38017 2.41382 -23.1069 --9.1574 2.45508 -22.5479 --8.74408 2.10007 -21.6586 --7.78668 2.11055 -21.8428 --6.90519 1.6771 -21.6878 --7.13302 1.59103 -22.673 --7.5773 0.6808489 -22.7767 --7.30064 -0.3216401 -22.8127 --6.49088 0.1078649 -23.1054 --6.05547 -0.6811391 -22.6558 --6.05819 -0.1165251 -21.857 --6.76015 -0.8738481 -21.895 --7.33437 -1.22359 -21.1919 --7.49293 -1.84768 -20.4371 --8.33566 -2.03589 -20.8533 --8.90608 -2.88281 -20.6183 --9.87231 -2.91319 -20.565 --10.2809 -2.44858 -21.3845 --10.5511 -2.5355 -22.3564 --10.9761 -1.7575 -22.8234 --10.652 -1.01868 -22.2269 --10.8785 -0.09519287 -22.3564 --11.6903 0.01200223 -21.7633 --11.8575 -0.9300531 -21.6613 --12.7164 -0.6115241 -21.367 --13.1645 0.2191039 -21.2934 --13.5917 1.13022 -21.0378 --14.1623 0.3625649 -20.6559 --13.4339 -0.2555331 -20.4428 --12.7703 0.4748269 -20.093 --12.4124 1.35699 -20.032 --11.8843 1.54311 -19.1593 --11.4435 2.52362 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--4.25672 -4.81569 -12.3724 --3.4176 -4.31535 -12.2849 --2.52515 -4.66291 -11.867 --1.55263 -4.83549 -11.6145 --1.52663 -5.73787 -11.2623 --0.846664 -5.11273 -10.823 -0.167458 -5.11345 -10.7391 -0.828566 -5.68561 -11.1075 -0.690266 -5.73108 -12.0457 -1.49824 -5.9098 -12.5929 -2.12951 -6.63934 -12.4501 -2.61485 -7.52896 -12.2873 -2.46522 -8.47283 -12.6014 -2.55514 -9.52912 -12.4159 -1.78268 -9.10386 -11.8581 -1.48624 -8.25327 -11.5174 -1.38335 -7.29099 -11.2995 -0.384445 -7.25558 -11.6067 -0.259597 -7.3452 -10.5911 --0.598338 -7.86755 -10.5066 --0.901415 -8.10627 -9.57526 --0.647332 -8.98062 -10.0315 --0.210731 -9.40171 -9.24363 -0.206064 -10.2175 -8.81559 -0.382995 -9.46033 -8.19315 --0.352407 -9.77948 -7.48105 --0.849142 -9.19522 -6.88633 --1.46886 -8.43508 -7.0752 --0.790682 -8.77626 -7.73203 --0.17667 -8.14825 -8.3453 -0.302823 -7.28767 -8.41897 -1.13414 -6.95559 -8.7791 -1.81336 -6.8577 -8.00251 -2.6783 -7.06952 -8.46684 -2.54861 -7.82863 -9.04406 -2.5473 -7.9718 -10.0163 -3.10979 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--25.4462 -13.9545 1.58306 --25.0399 -13.1577 1.15769 --25.2672 -12.3348 0.6995141 --25.7869 -12.5659 1.52162 --26.0478 -11.7249 2.06 --25.1009 -11.8928 2.09528 --25.3837 -11.3155 2.88302 --25.3943 -11.1769 3.89573 --24.4795 -10.9497 4.38772 --24.5039 -9.99064 4.14349 --25.3949 -10.0779 4.61474 --26.1865 -10.3106 5.23337 --26.0977 -9.61525 5.97599 --25.178 -9.67518 6.11553 --24.461 -9.7104 5.39108 --23.7357 -10.2595 5.78088 --23.9504 -11.1859 5.45311 --24.1436 -12.2091 5.45513 --24.1344 -13.1178 5.83205 --24.216 -13.3321 6.78767 --24.5114 -14.3347 6.60887 --23.565 -14.3017 6.33314 --23.4666 -14.9382 5.59089 --22.5205 -15.1254 5.69376 --21.9518 -15.2936 4.86378 --21.0152 -15.6423 4.63879 --20.8048 -14.8924 4.11101 --20.8347 -14.0539 4.67221 --20.7715 -14.5242 5.52782 --20.0098 -15.1266 5.34222 --19.4278 -16.0094 5.46612 --19.2671 -16.9669 5.72791 --18.8841 -16.6071 6.53155 --18.7367 -17.2537 7.29884 --18.4041 -17.4589 8.27543 --18.7058 -17.7103 9.19448 --19.2236 -18.1289 9.89915 --18.6684 -18.0592 10.7555 --18.3369 -17.5656 11.5327 --19.0581 -17.4156 12.2669 --18.7819 -18.0584 13.0634 --17.929 -18.373 13.5768 --17.3029 -17.7252 13.0988 --17.9428 -17.306 13.7603 --17.9521 -16.4526 14.2408 --17.2988 -16.143 13.6366 --16.3052 -15.8037 13.5681 --15.5476 -15.1807 13.5569 --15.9253 -14.9494 12.5818 --16.2534 -14.3944 11.8909 --16.8939 -13.6725 11.7425 --17.7469 -14.2887 11.7164 --18.7794 -14.1501 11.7972 --18.6372 -13.4653 12.5188 --19.3636 -13.1087 12.0196 --20.3571 -13.0839 11.9352 --21.1263 -13.6909 12.1855 --21.8292 -13.0317 12.0364 --21.8385 -13.6053 11.1961 --21.5903 -14.4481 10.715 --20.8676 -14.9772 10.9795 --21.1673 -15.4593 10.1499 --20.9148 -16.2147 9.59287 --20.8382 -16.6032 10.5589 --20.6283 -16.3808 11.4997 --21.3657 -16.1675 12.1776 --20.8605 -16.8955 12.6522 --21.0447 -17.8908 12.9839 --21.3973 -18.5855 12.2955 --20.6589 -18.279 11.6545 --19.8586 -18.8825 11.7498 --18.9661 -18.6813 11.4107 --18.7595 -19.2177 12.1729 --18.5484 -19.8531 12.905 --19.5634 -19.9964 13.0224 --20.3051 -20.6907 12.939 --19.7244 -21.5264 12.9207 --18.9719 -21.3214 13.5234 --18.4637 -21.9871 14.0377 --17.8017 -22.3104 13.5105 --17.3343 -21.4535 13.5202 --16.3115 -21.4311 13.3609 --16.6297 -21.852 12.5159 --15.9962 -21.0336 12.4124 --15.0484 -20.7638 12.5325 --14.0627 -20.6744 12.6968 --13.8441 -20.0664 13.4683 --13.104 -20.5765 13.0934 --12.1883 -20.3204 13.4098 --11.5591 -20.3789 14.1527 --11.2895 -21.3743 14.0379 --11.9626 -21.2837 14.7753 --11.4696 -22.1592 14.6469 --10.9447 -22.0515 15.4943 --10.5079 -22.9447 15.2828 --10.7278 -23.796 14.8563 --10.7421 -24.6517 14.3642 --11.1529 -24.0305 13.6006 --11.5962 -23.4798 14.2489 --12.299 -23.211 14.8693 --13.1839 -22.7269 15.0591 --13.2492 -22.8073 16.0282 --12.8923 -22.2384 16.7674 --13.012 -21.2766 16.393 --13.9915 -21.6347 16.2412 --13.6089 -21.1342 15.5023 --13.1324 -21.0067 14.5818 --12.7497 -20.4532 15.3168 --12.2761 -19.6925 14.8657 --12.0728 -19.1457 15.6102 --12.9825 -19.4205 15.4093 --13.9045 -19.4558 15.8422 --14.7193 -19.7738 16.4446 --14.2653 -19.4316 17.254 --15.1146 -18.9917 17.728 --15.5661 -19.5924 17.1626 --16.3288 -20.1362 17.5054 --16.994 -20.8572 17.4288 --17.4274 -20.8904 16.5199 --17.6577 -19.9385 16.5808 --18.6032 -19.6533 16.3646 --19.5205 -19.5256 15.9222 --18.8349 -19.2105 15.1948 --19.2482 -19.1882 14.3209 --20.1591 -18.7486 14.4798 --20.3373 -19.7321 14.5778 --20.6573 -19.7873 15.5689 --20.8237 -20.7689 15.5374 --21.5217 -21.3051 15.2584 --21.9278 -22.1577 14.8761 --22.6444 -21.4355 15.2531 --23.1584 -21.0337 16.0264 --23.0232 -20.8485 16.95 --23.6428 -20.0754 16.7791 --24.4553 -20.3345 16.2629 --24.9368 -19.5604 16.5357 --24.4211 -18.7356 16.6847 --25.2904 -18.2277 16.8456 --25.4538 -17.26 16.5058 --26.171 -16.9013 15.876 --25.7376 -15.9631 15.9395 --26.1431 -15.6236 15.1244 --26.0883 -15.0571 14.3439 --26.3336 -14.0926 14.1812 --26.2734 -14.1292 13.2455 --25.4074 -13.7129 13.3116 --26.1322 -13.1317 13.5918 --27.0469 -13.4303 13.2943 --27.9957 -13.191 13.6699 --28.0827 -12.9088 14.5878 --27.2764 -12.4171 15.0245 --27.3657 -11.5363 15.5231 --26.6972 -11.2559 16.2733 --26.6698 -12.2093 16.1537 --26.1697 -12.219 15.3311 --26.4021 -12.0994 14.3754 --26.1615 -11.679 13.436 --25.5072 -11.8015 12.7364 --24.6673 -12.06 12.2173 --23.7025 -11.6135 12.1575 --23.285 -10.9902 11.5062 --23.1126 -11.5867 10.7076 --23.5537 -12.5054 10.9306 --23.8663 -13.5064 10.8958 --24.5095 -14.303 10.9756 --23.9126 -14.7005 11.7059 --23.3533 -15.5691 11.7906 --22.7966 -15.6796 12.5884 --22 -15.4936 13.1441 --22.8068 -15.4745 13.7714 --22.5884 -15.9992 14.6084 --22.1379 -16.8288 14.7241 --21.5285 -16.7903 15.4752 --20.6366 -16.747 16.0173 --20.0355 -16.2817 16.634 --19.0982 -16.565 16.6498 --18.5463 -17.0372 17.2952 --18.2818 -18.0402 17.5299 --17.737 -17.8907 16.7918 --16.7876 -18.1121 16.7343 --16.4419 -18.964 17.2723 --16.2805 -18.551 18.1721 --16.8584 -19.2654 18.2119 --17.3122 -20.1372 18.3085 --18.2512 -19.9257 18.5022 --18.7986 -19.3183 19.1464 --19.5851 -19.0391 19.6614 --20.3504 -19.4437 20.1835 --20.5525 -18.6696 20.6966 --21.2067 -18.5027 20.0739 --20.797 -17.8698 19.3874 --21.5811 -18.0503 18.7517 --22.4921 -17.707 18.7149 --22.4027 -18.1117 19.5833 --22.6112 -17.3828 20.2676 --21.7865 -16.9157 20.3254 --21.5787 -17.4157 21.1869 --21.5131 -17.4152 22.1062 --22.3403 -16.8677 22.1879 --21.7466 -16.014 22.1118 --22.0557 -15.4338 22.8854 --21.994 -14.4361 23.1085 --21.4903 -13.9457 22.4406 --20.4903 -14.012 22.0919 --20.0846 -13.4732 21.3579 --19.4658 -13.2444 20.5956 --18.9733 -12.4195 20.5214 --18.6361 -11.7144 21.15 --18.6892 -10.8799 20.6117 --17.7894 -10.4831 20.4078 --17.6217 -10.3245 19.4129 --18.5027 -10.2979 18.8875 --17.9305 -11.0514 18.465 --17.6904 -11.5552 19.2858 --18.4133 -12.2878 19.4562 --17.8725 -12.7589 20.0785 --17.4596 -13.2801 20.9618 --18.1337 -13.6603 21.5942 --18.3444 -14.6398 21.6665 --18.2308 -15.501 21.2293 --17.3258 -15.1668 20.9423 --16.9849 -14.3486 20.596 --17.3797 -13.8064 19.8859 --16.6583 -13.2558 19.8958 --16.0322 -13.4125 19.1404 --15.3341 -12.6801 19.0193 --15.4397 -13.3465 18.1972 --14.5927 -13.7878 18.2811 --13.781 -14.3821 18.1964 --13.3763 -15.1586 17.7349 --14.0932 -15.6389 17.2564 --13.9407 -16.185 18.1581 --14.2897 -17.0431 17.9353 --14.8107 -17.1079 17.0567 --14.9836 -16.4462 16.384 --15.1414 -17.1592 15.7517 --15.8036 -17.2972 14.9962 --16.0969 -16.4274 14.6547 --15.514 -16.9957 14.0159 --14.8127 -17.4236 14.5469 --14.55 -18.3656 14.3801 --14.4733 -19.2259 14.7652 --15.4649 -19.064 14.6034 --15.6662 -18.8711 13.6296 --15.9454 -19.7936 14.0393 --15.6533 -20.5896 14.4661 --15.4067 -21.2956 15.1713 --15.6371 -22.186 15.6411 --15.2899 -23.0906 15.668 --15.0702 -22.9481 14.7001 --15.8364 -23.0486 14.0812 --16.8405 -22.729 14.0058 --17.3164 -23.213 13.2862 --18.142 -23.5531 12.9598 --19.063 -24.0638 12.819 --18.926 -24.9774 12.3338 --17.9582 -24.7229 12.0608 --16.9392 -24.7838 11.8896 --16.8896 -24.1334 12.6942 --16.9457 -23.6763 11.7814 --16.7802 -24.1677 10.9519 --16.553 -24.1677 9.96368 --16.867 -24.2428 9.03106 --15.9881 -23.8607 8.73761 --16.152 -24.4616 8.03724 --16.3945 -23.8817 7.24581 --16.7537 -24.1899 6.33066 --17.4032 -23.4182 6.5211 --17.406 -22.5961 7.12925 --16.5341 -22.4752 6.7605 --16.8892 -22.6667 5.87923 --17.3553 -22.4494 4.98818 --18.0102 -22.6108 4.21594 --17.2798 -23.1635 3.77436 --16.6265 -23.8049 4.17177 --16.505 -24.2144 5.04199 --15.9567 -24.8943 5.4971 --15.347 -25.3652 6.20004 --15.0025 -24.5023 6.52599 --14.2681 -24.1568 6.01331 --13.3886 -24.5329 6.25802 --13.2841 -25.3968 5.79701 --12.5842 -25.9677 5.29897 --11.9655 -26.1404 6.01336 --11.7533 -26.9817 6.44744 --11.5911 -27.9659 6.59363 --12.2713 -28.4011 7.19685 --13.0167 -28.2581 6.48996 --13.4544 -27.3787 6.65791 --14.3005 -26.8613 6.58845 --14.3922 -26.0477 7.06044 --14.0706 -25.6242 7.78914 --13.465 -26.3361 7.42795 --13.2916 -26.7711 8.32618 --13.2629 -27.4941 9.00212 --12.8385 -28.2732 9.32759 --12.0129 -28.0631 9.8657 --12.4833 -28.4626 10.6264 --12.4033 -29.2338 11.2593 --11.7663 -29.0647 12.0628 --11.0853 -28.3129 12.1202 --11.4432 -28.4734 13.0569 --11.8124 -27.7118 12.4426 --11.3759 -26.9726 13.0097 --10.7024 -26.2411 12.7046 --10.1676 -27.0021 12.3404 --9.33749 -26.8593 12.8543 --8.68249 -27.4808 12.3361 --7.72813 -27.4037 12.543 --7.70318 -26.5052 13.1014 --7.47899 -26.3807 12.0972 --7.94657 -25.5057 12.306 --7.99804 -24.7211 12.9444 --7.06884 -24.3353 13.0986 --7.52057 -23.5684 13.4719 --6.4991 -23.3537 13.4791 --5.67189 -23.5212 12.927 --5.41447 -24.1764 12.2397 --6.12909 -24.6829 11.9207 --6.73531 -25.0746 11.2408 --7.28631 -25.5997 10.5006 --7.61487 -26.1817 9.72923 --7.78173 -25.2934 9.26495 --6.99246 -24.8107 9.08603 --6.62649 -24.1273 9.64255 --5.68124 -24.193 9.48956 --4.83651 -24.0197 9.11793 --4.61761 -24.5427 8.33205 --4.11979 -24.9814 7.58152 --4.15021 -25.6946 6.91754 --5.03723 -26.1731 6.9267 --5.47597 -27.0965 6.88921 --4.99915 -27.4012 7.68266 --5.53606 -26.7236 8.19024 --6.54216 -26.9328 8.37616 --6.99211 -27.4364 7.71676 --7.38671 -28.3599 7.35999 --7.8555 -27.5988 6.95629 --8.35456 -26.8653 6.42789 --8.28665 -26.0962 5.80234 --9.23205 -26.4384 5.87059 --9.51788 -26.1555 6.81829 --9.07878 -26.6719 7.53198 --9.28952 -26.0168 8.26427 --9.65753 -25.2936 8.82026 --9.50596 -24.2894 8.49566 --8.83624 -24.4706 7.83024 --7.95976 -24.055 7.97713 --7.88607 -23.2767 7.33717 --7.42865 -22.7217 6.70699 --8.09596 -23.0572 6.00346 --8.95418 -23.473 6.39012 --9.3165 -24.2745 6.94998 --10.2881 -24.3344 6.97775 --10.7448 -25.1476 7.23885 --11.5631 -25.0172 6.8082 --12.2475 -24.3676 7.16706 --13.0819 -24.6389 7.5666 --14.0012 -24.3454 7.47721 --14.3827 -23.8045 8.26867 --14.0679 -24.0224 9.24947 --13.8202 -23.0809 9.06259 --13.4141 -22.1905 8.95065 --12.7452 -22.7677 8.52214 --11.8881 -22.2578 8.43814 --12.5483 -21.4479 8.46872 --12.851 -21.4677 7.49163 --12.9582 -20.536 7.69096 --13.825 -20.7836 7.25713 --14.2753 -20.2822 6.55418 --13.5163 -19.7728 6.68312 --12.7233 -19.3739 6.36414 --12.2661 -20.2379 6.45753 --11.5988 -19.9514 7.11634 --10.7939 -19.5645 7.50264 --10.1618 -20.1686 7.08363 --9.9247 -20.4212 6.18356 --10.2284 -19.5664 5.64438 --10.5442 -18.6805 5.09204 --10.1762 -18.2118 5.97434 --10.8134 -17.6876 6.54978 --11.2323 -16.7288 6.48077 --11.3677 -16.3823 7.35604 --11.1453 -16.7198 8.30394 --12.0877 -16.6145 7.9436 --12.9975 -16.6557 7.45222 --12.9982 -17.2788 8.20977 --13.5021 -17.6291 7.44686 --13.4891 -18.5064 7.05224 --14.1053 -17.9478 6.47906 --14.6324 -18.1926 5.67485 --15.5372 -18.696 5.69861 --15.6554 -17.7038 5.57472 --15.8988 -17.0734 6.30473 --15.2031 -16.5114 5.78592 --15.328 -16.5237 4.87456 --14.4384 -16.1358 4.979 --13.738 -16.281 5.7085 --13.1559 -15.553 5.9372 --14.107 -15.3993 6.05629 --14.5699 -15.0644 6.81135 --14.1732 -14.1299 6.98683 --13.9006 -14.8216 7.69782 --14.8362 -15.0377 7.73358 --15.2494 -15.8888 8.02317 --15.441 -16.023 7.08581 --16.2723 -16.1634 6.61066 --16.2955 -15.4056 5.97924 --16.152 -15.8768 5.0707 --17.1057 -15.7198 4.79409 --17.7617 -15.9428 5.45625 --18.0114 -16.286 4.60124 --17.1727 -16.8631 4.68151 --17.6949 -17.623 5.17391 --17.2023 -18.4895 5.26712 --17.047 -18.0075 6.11938 --17.9232 -18.2383 6.53618 --17.1476 -18.8953 6.88663 --17.9367 -18.8557 7.52722 --18.8318 -18.9422 7.14218 --19.7401 -19.3098 7.28826 --19.1996 -19.8847 7.9638 --18.5398 -20.3548 8.51733 --18.1975 -20.754 7.7049 --17.662 -21.0949 8.45369 --16.7077 -20.7471 8.66188 --16.2248 -21.3278 8.01383 --15.2823 -20.8271 8.07027 --14.8112 -19.9347 7.80203 --15.212 -18.994 8.21173 --15.3186 -18.6193 9.13512 --14.9647 -17.7391 9.35845 --15.2644 -18.0987 10.2124 --14.375 -18.3946 10.7023 --13.3405 -18.1941 10.8595 --12.6917 -18.8627 11.2491 --13.0693 -19.5194 10.5889 --13.2702 -20.422 10.9583 --12.5535 -20.6783 10.3192 --12.1998 -21.6036 10.7328 --12.5562 -22.3532 11.3133 --13.354 -22.4882 12.0326 --13.9429 -22.8689 12.7318 --13.0382 -23.2082 13.0815 --12.4436 -23.428 12.3464 --11.7385 -23.0571 11.6751 --11.4078 -22.9099 10.7626 --10.5413 -23.2801 11.1334 --10.2565 -24.2312 11.2577 --9.68239 -24.1788 12.0454 --10.3905 -23.4431 12.2075 --9.90236 -23.1593 13.028 --9.16788 -22.5631 13.2756 --9.15498 -21.6045 13.3775 --10.104 -21.3457 13.3369 --9.89748 -21.2044 14.3275 --9.23217 -20.4627 14.3614 --8.51968 -20.2167 15.0205 --7.68666 -20.3247 14.444 --7.92769 -20.3738 13.4745 --8.39157 -20.2988 12.5319 --8.83479 -19.4594 12.1655 --9.6842 -18.8926 11.9347 --10.2479 -19.4202 12.5913 --10.5801 -20.2817 12.907 --9.79529 -20.475 12.3211 --9.67152 -20.814 11.401 --9.00982 -20.3376 10.8706 --8.4768 -21.1685 10.6208 --7.67661 -21.0306 11.2776 --6.99726 -21.0987 11.9833 --6.53079 -21.9344 12.2905 --7.06129 -22.6589 11.8483 --7.50473 -23.1309 11.0706 --7.56649 -23.5013 10.1628 --8.16134 -22.7726 10.3414 --8.41355 -22.1358 9.63778 --7.63565 -22.068 9.02319 --7.02765 -21.8009 8.27645 --6.54382 -21.4861 7.44843 --6.56549 -20.6385 6.94967 --6.94432 -19.8355 7.3074 --7.21638 -19.9444 8.27236 --7.58838 -20.2023 9.16827 --8.4904 -20.4526 8.84445 --8.15222 -21.077 8.21029 --8.96232 -21.7121 8.00589 --9.52266 -22.4849 7.61783 --9.62458 -22.5674 6.63579 --10.018 -21.6277 6.55751 --10.616 -22.1384 7.2223 --11.2484 -22.0098 6.36159 --11.2696 -21.0791 5.91874 --12.1994 -21.4702 5.76509 --12.8321 -21.6355 4.97413 --13.1821 -21.5384 4.06886 --14.0043 -21.1221 3.71267 --13.7598 -20.6485 2.95362 --14.6706 -21.0981 2.80594 --15.3308 -21.0423 3.52278 --16.0334 -20.3948 3.16527 --15.6037 -20.7701 2.34816 --15.4398 -21.0736 1.37482 --14.5664 -20.7507 0.9463291 --14.2682 -20.8852 0.01858372 --13.5598 -21.3331 -0.5194279 --13.3889 -21.3806 -1.53008 --13.221 -20.4881 -1.12524 --13.3949 -19.7353 -1.7655 --12.4829 -20.0615 -2.02771 --12.6649 -19.8074 -2.93458 --12.7942 -20.3404 -3.8572 --12.9722 -19.3794 -3.84331 --13.776 -19.6413 -4.40887 --13.1151 -20.2232 -4.85247 --12.2432 -20.6669 -4.95343 --12.8731 -20.819 -5.68872 --12.8724 -20.5833 -6.65003 --12.1177 -20.7313 -7.23155 --11.9441 -19.7531 -7.05954 --11.224 -19.495 -7.71541 --10.856 -19.1028 -8.52595 --11.3479 -19.8051 -8.9675 --10.7873 -20.3108 -9.7458 --11.0878 -20.6928 -10.5823 --11.6754 -21.5731 -10.7885 --12.4922 -21.2441 -11.1545 --12.6379 -20.2787 -10.9958 --13.2944 -19.9427 -10.3066 --13.278 -19.0142 -10.4932 --12.8489 -18.325 -9.94689 --13.1326 -17.6801 -9.21585 --12.6 -16.8763 -9.5432 --12.5673 -16.5999 -10.4984 --12.3289 -16.7772 -11.4412 --11.6131 -16.0952 -11.3532 --11.9656 -15.3665 -10.8125 --12.2511 -14.9777 -9.96247 --13.0461 -15.0876 -9.38049 --13.8361 -15.1606 -8.79472 --14.1214 -14.8897 -7.90009 --14.5047 -15.2207 -7.13997 --14.8039 -16.0133 -6.65692 --13.8165 -16.0261 -6.58335 --13.7425 -16.9206 -6.17175 --13.8782 -17.721 -6.69159 --14.4253 -18.263 -7.3693 --14.7873 -19.2154 -7.64236 --14.4434 -19.1845 -6.64762 --15.3359 -18.5956 -6.70453 --16.1349 -19.0441 -7.17505 --16.7457 -18.9961 -7.89677 --16.503 -19.9239 -8.22841 --15.9415 -19.8744 -9.02668 --15.995 -20.8236 -9.17704 --15.5528 -21.0666 -10.0479 --14.7764 -21.6959 -10.0796 --14.0092 -22.3424 -10.0379 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--10.4566 -22.3641 -12.6166 --10.6108 -21.3649 -12.8519 --11.1795 -20.8355 -13.5105 --10.9386 -20.3124 -12.7109 --11.1902 -19.4211 -13.0419 --10.9048 -18.526 -12.7767 --11.2434 -17.9221 -12.0505 --10.2955 -17.6203 -12.1797 --9.92415 -16.8283 -12.6878 --9.12948 -16.7316 -12.1084 --9.27972 -16.6311 -11.1319 --9.42417 -16.4717 -10.1605 --10.1302 -16.0325 -10.7755 --9.65797 -15.2152 -10.3101 --9.02813 -15.4776 -11.0147 --8.61998 -14.943 -11.8026 --8.14703 -14.9286 -10.914 --7.77494 -15.1843 -10.0007 --7.96588 -15.1283 -9.08874 --7.11457 -14.8896 -8.63949 --7.19579 -14.7987 -7.66504 --7.017 -14.6114 -6.74066 --6.35252 -15.3321 -6.56384 --5.61036 -15.9225 -6.27199 --5.99849 -16.353 -5.45015 --6.54826 -17.0565 -5.80272 --6.25956 -18.0303 -6.06956 --7.13261 -17.7163 -6.47061 --6.62804 -17.4804 -7.24971 --7.15244 -17.5008 -8.10202 --7.63518 -17.2121 -8.94411 --8.28479 -17.6428 -9.52161 --7.30211 -17.8117 -9.60037 --7.37105 -18.7661 -9.06496 --7.07755 -18.9179 -10.0825 --6.28563 -18.8405 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--3.73774 -27.3562 -8.26264 --2.93542 -27.4988 -7.53847 --2.15808 -27.4925 -6.85493 --1.43666 -27.2389 -7.52501 --1.13951 -26.643 -8.25546 --0.725724 -26.3944 -9.10349 --0.472588 -27.2314 -8.7066 -0.499898 -27.6188 -8.75347 -0.143184 -28.1725 -9.44328 -0.136604 -28.2008 -10.3848 --0.11103 -29.1345 -10.6821 --0.934206 -28.8613 -11.0161 --0.13751 -28.461 -11.4908 --0.981858 -28.3806 -12.0691 --1.13454 -27.3521 -12.084 --1.12787 -27.7758 -13.0637 --0.819436 -26.8047 -13.0455 --1.80558 -26.7112 -12.7577 --2.45577 -26.1518 -13.1337 --3.34388 -25.5549 -13.2242 --2.76254 -24.84 -13.6323 --3.24447 -24.0743 -14.0482 --3.79388 -23.4323 -13.5969 --4.59307 -22.9295 -13.2195 --3.94612 -22.1821 -13.0333 --3.36086 -21.5246 -12.4689 --3.86109 -21.0096 -13.2093 --4.74792 -20.6364 -13.1366 --5.74703 -20.6531 -13.24 --5.88603 -21.2075 -14.0374 --6.86543 -21.1261 -14.3301 --7.12213 -21.9691 -14.6901 --7.85535 -22.457 -15.211 --8.31898 -23.165 -14.7588 --8.9423 -23.5721 -14.0914 --9.42133 -22.7836 -13.924 --9.69196 -22.3709 -14.8085 --10.202 -21.5466 -14.5286 --10.0143 -20.8813 -15.2666 --10.3761 -20.4542 -16.1064 --10.9596 -20.2244 -15.3272 --10.3723 -19.401 -15.3935 --11.279 -19.1054 -15.2567 --11.936 -19.0337 -16.0444 --12.3857 -19.6689 -15.4527 --13.4088 -19.5879 -15.6301 --13.5709 -19.561 -14.6339 --12.8504 -20.2059 -14.2538 --12.3849 -21.0689 -14.5911 --12.9318 -21.8604 -14.2797 --13.533 -22.6388 -14.0402 --13.7299 -23.3735 -14.7526 --13.2148 -24.215 -14.7948 --14.1174 -24.6117 -14.9603 --14.6346 -24.4306 -14.1159 --14.7008 -23.5476 -13.7352 --15.36 -22.9131 -14.0506 --15.3866 -22.1889 -14.646 --15.3568 -21.2775 -14.9564 --16.0829 -20.8157 -14.4074 --16.9192 -20.6079 -13.8993 --16.7569 -20.3645 -12.9324 --16.8299 -19.282 -12.9742 --16.6276 -18.8496 -13.851 --15.9906 -19.6322 -13.869 --15.5251 -19.0013 -13.2945 --14.7471 -19.6809 -13.5244 --14.2373 -20.5787 -13.7725 --14.967 -21.0627 -13.3746 --15.5325 -20.5066 -12.7205 --15.2301 -20.545 -11.7359 --15.8551 -19.952 -11.1761 --16.0745 -19.6756 -10.2686 --16.5242 -18.7647 -10.1876 --16.5984 -17.723 -10.2773 --16.5008 -17.1923 -11.1768 --16.3464 -16.9284 -12.1925 --15.34 -17.0308 -12.0289 --15.1819 -16.0599 -12.12 --14.4238 -16.0075 -11.3475 --13.4576 -16.3736 -11.4686 --14.1803 -16.5862 -12.1421 --14.5338 -17.0523 -12.8609 --14.107 -17.0137 -13.7309 --13.2044 -16.7527 -14.1259 --13.3583 -15.8632 -14.5897 --12.5531 -15.6829 -15.0489 --12.4227 -14.6678 -15.1679 --11.5565 -14.9995 -14.803 --11.6983 -15.9886 -14.5967 --11.362 -16.1785 -13.6542 --11.0492 -15.9417 -12.7086 --10.6 -15.1744 -13.0968 --10.1666 -14.7475 -12.2688 --9.44794 -15.0493 -12.8736 --8.49653 -14.8824 -13.247 --8.81841 -14.1996 -12.5821 --7.96716 -14.0308 -13.0033 --8.43431 -13.7718 -13.7615 --7.65446 -13.1659 -13.5363 --8.34226 -12.5435 -13.2238 --8.52802 -11.5937 -13.1017 --9.30574 -11.2003 -13.6291 --9.80624 -10.3499 -13.4331 --10.0444 -9.69738 -14.1297 --10.0754 -9.81018 -15.1363 --9.8795 -9.16093 -15.8663 --10.5429 -9.83804 -16.2578 --11.5259 -9.68728 -15.8694 --11.6962 -9.94201 -14.951 --11.4894 -9.24164 -14.2768 --11.8353 -9.35848 -13.3738 --12.2148 -8.90278 -12.4119 --11.9745 -8.97873 -11.439 --11.8663 -8.98779 -10.4354 --12.3039 -9.67367 -9.9081 --12.9551 -10.3449 -9.65211 --13.8853 -9.87676 -9.56722 --14.3192 -10.3577 -10.2371 --14.7295 -11.0798 -10.6773 --15.579 -11.2043 -10.1358 --16.2706 -10.8584 -10.8387 --17.1044 -10.4235 -10.5238 --17.8584 -10.2669 -9.9036 --17.6818 -10.1205 -8.9502 --16.7673 -9.78922 -8.76368 --16.5064 -8.94285 -8.11516 --16.1621 -8.73573 -8.99555 --15.6864 -7.86448 -8.75967 --16.6297 -7.47522 -8.89807 --17.5751 -7.63204 -8.72659 --17.4796 -8.54748 -8.50572 --17.4467 -8.82631 -7.52997 --18.1386 -8.13692 -7.19666 --19.1017 -8.02345 -7.49203 --19.9528 -7.95476 -7.03812 --20.1486 -8.64701 -6.33458 --20.2513 -7.94858 -5.68077 --19.729 -7.45329 -4.92872 --20.2646 -7.01327 -4.22355 --19.3784 -6.46367 -4.30845 --19.6552 -6.43267 -3.30225 --20.3752 -6.4752 -2.61933 --20.776 -6.42029 -1.72763 --21.1992 -6.40713 -0.7997119 --20.391 -6.3823 -0.1923939 --19.8198 -5.55654 0.01164772 --19.1724 -4.82056 -0.1785469 --19.3771 -3.90495 -0.3838039 --19.3791 -3.87271 0.5837311 --18.6646 -4.46205 0.9876451 --17.9089 -3.84488 1.21453 --17.0382 -3.58044 0.7685451 --16.2756 -2.96242 1.00736 --15.7662 -3.22111 0.1551691 --14.8394 -2.91861 0.2195821 --14.1003 -2.99436 -0.4231549 --14.3107 -3.87486 -0.6035919 --14.812 -3.99221 0.1947461 --15.6618 -4.32746 0.5983531 --16.0432 -4.55389 1.54497 --15.3625 -5.18534 1.5587 --15.6738 -5.06168 2.49132 --15.9402 -4.59686 3.35144 --16.6698 -4.91667 3.90083 --17.3155 -4.72286 4.67708 --17.2938 -5.25495 5.53783 --17.0234 -4.6354 6.26558 --16.1578 -4.90776 5.81193 --15.2355 -4.47531 5.85946 --15.8973 -3.788 5.75904 --15.7798 -2.95246 6.2692 --15.7483 -2.50349 5.35126 --15.4331 -2.94906 4.50676 --16.0557 -2.58374 3.81593 --15.8787 -3.04676 2.96388 --15.9972 -2.29615 2.30121 --16.1267 -1.97578 1.42077 --16.8369 -1.3167 1.28679 --16.058 -0.7835421 1.49372 --15.6832 -0.7113371 2.41064 --15.0327 -1.15419 3.06755 --14.3452 -1.90395 3.34137 --13.4261 -1.52129 3.35235 --12.9898 -2.33326 3.07922 --12.4202 -2.98834 3.49489 --13.2636 -2.87704 4.07157 --13.6832 -2.86589 4.91188 --12.8038 -2.44596 5.31538 --12.7799 -3.32537 5.71349 --12.6386 -4.29337 5.58884 --11.9486 -4.84216 5.12124 --11.2765 -5.29368 4.52103 --11.1398 -4.35515 4.81135 --10.6339 -4.96699 5.42908 --9.79203 -4.62082 5.97331 --9.17254 -5.16942 5.43182 --8.78006 -4.42862 5.97138 --9.26452 -3.6096 5.56715 --9.93569 -3.25498 5.03078 --9.96967 -2.55754 5.70166 --10.5474 -3.33241 5.91895 --11.086 -4.09027 6.03541 --11.7119 -4.69089 6.46124 --10.8575 -4.95048 6.9115 --10.4807 -5.78502 7.28742 --9.58549 -5.34867 7.25215 --9.39893 -5.05111 8.2133 --10.0505 -4.36912 8.68728 --10.8147 -4.89375 8.33165 --11.0356 -5.73451 8.73633 --11.0966 -5.94194 9.75565 --10.5275 -6.41378 10.374 --9.87853 -6.01013 11.026 --10.4758 -5.15619 11.0545 --10.0132 -4.27231 11.3602 --9.08272 -4.01094 10.9746 --8.90522 -4.93951 11.3952 --8.33723 -5.72516 11.1234 --9.023 -5.77277 10.3776 --8.56447 -5.80485 9.44343 --8.3043 -6.42847 8.65353 --7.51808 -6.83428 9.20507 --6.70502 -6.78155 8.43065 --6.71977 -5.86244 8.04901 --6.62272 -4.8802 7.89203 --5.64226 -5.0111 7.99195 --5.08753 -4.07972 7.95821 --4.39494 -4.76425 7.64201 --3.83094 -3.90342 7.68716 --4.53908 -3.76438 7.02605 --4.38354 -3.58936 6.08466 --5.37858 -3.64986 6.20524 --6.01797 -2.99528 5.86675 --6.59123 -2.26971 6.31672 --5.81362 -2.16206 6.91571 --5.63513 -2.98077 7.51847 --4.82395 -2.43203 7.32438 --5.15097 -2.53927 6.38838 --4.26555 -2.00484 6.29065 --4.94455 -1.7315 5.56578 --4.75652 -0.7486931 5.22918 --4.46964 -0.7553121 6.15169 --5.18528 -0.7845931 6.84445 --6.01954 -0.4532861 7.17508 --6.62281 -0.5498241 6.35162 --6.00195 -0.9854971 5.74488 --5.71222 -1.11899 4.88937 --5.94191 -0.3045241 4.3211 --6.8678 -0.5669891 4.40275 --7.85919 -0.3573041 4.3583 --8.60722 -0.5088911 5.01202 --7.97803 -0.7016081 5.73115 --8.83773 -1.24123 5.70997 --8.24352 -1.51878 4.93922 --8.11763 -1.39559 3.9485 --8.11107 -0.9225461 3.04287 --9.01039 -1.25281 3.19073 --9.59776 -1.07874 3.9924 --9.81386 -0.3727041 3.23401 --10.7395 -0.3352581 2.79539 --11.0687 0.2903989 3.39023 --11.7957 -0.1601571 3.0549 --12.0852 -0.5209101 3.9749 --13.0459 -0.1670491 3.93156 --12.9527 0.4941859 4.63192 --13.531 1.25565 4.3018 --14.372 1.47667 3.78559 --14.9153 2.20225 3.46413 --14.7057 3.08711 3.85997 --14.8622 3.02498 2.84426 --14.2424 2.36166 2.28653 --13.9323 1.40603 2.23147 --14.5297 0.6203589 2.48261 --13.7906 -0.03764047 2.33515 --13.0222 -0.4058851 1.77962 --12.5057 0.4099019 2.12422 --12.6552 1.39709 2.25869 --11.8956 1.01694 2.86521 --11.1882 1.57688 3.28315 --10.7285 2.45735 3.19473 --11.3791 3.1841 3.16284 --11.1185 4.07796 3.58982 --11.2164 3.84546 4.57493 --11.5161 3.85476 5.60774 --11.1118 4.03025 6.52711 --10.4405 4.00961 7.24299 --10.7112 4.57037 8.05698 --10.4746 4.96883 7.13558 --10.5036 5.5026 6.26675 --11.1165 5.26008 5.48093 --11.9149 5.46017 6.08186 --12.8005 5.40061 6.4296 --13.0807 4.89487 5.63728 --13.621 4.50336 6.23903 --13.6097 3.6563 5.63557 --14.1386 2.78433 5.72102 --14.7738 3.25107 6.34383 --14.9097 2.79043 7.17578 --15.796 3.09873 7.54928 --15.9473 4.11107 7.73067 --15.0869 3.79916 8.22323 --14.3965 3.38305 8.80668 --13.8068 2.63716 8.42092 --13.7394 2.79194 7.41173 --12.7473 2.7407 7.54516 --13.0681 1.86228 7.7641 --13.4419 1.17769 7.02783 --13.7117 1.34211 6.10247 --13.6134 0.3240039 5.78509 --14.3406 -0.05361427 6.34564 --14.8288 -0.1119711 7.13977 --15.2968 0.1123499 8.04979 --14.5568 0.4393679 8.58934 --14.1493 1.12858 9.14711 --13.4485 0.5788939 8.78103 --12.4863 0.5617279 8.46262 --12.1899 1.36656 8.90693 --11.2493 1.21452 8.60203 --11.4785 1.46627 7.6622 --10.9225 2.22764 7.38696 --10.4154 1.34779 7.29626 --9.89205 2.16592 7.63292 --9.44254 2.85217 7.06337 --9.43421 1.95681 6.54825 --9.0842 2.46779 5.78483 --8.88354 3.48261 5.64114 --9.21494 4.25375 5.22915 --9.01866 4.60854 4.29529 --8.63661 3.87097 3.68728 --9.1384 3.64763 2.78767 --9.30456 2.7955 2.22956 --9.45433 1.80527 1.92864 --8.63877 2.0875 2.45126 --8.61315 2.19098 1.45455 --8.35515 1.38131 0.8427641 --8.25447 0.9756569 1.79137 --7.68088 0.2944719 1.42081 --6.84013 0.3388589 0.8719101 --6.01135 -0.06096017 1.28423 --5.93933 0.09975353 2.30953 --6.68531 -0.4572251 1.94505 --7.18932 -1.20412 2.41098 --7.5843 -1.8185 1.62495 --7.23387 -1.84713 0.6847041 --6.302 -2.28609 0.6344571 --5.52941 -2.13219 1.3005 --5.4779 -1.28709 1.87646 --6.20941 -1.93287 2.2536 --6.62967 -2.553 2.88679 --7.02854 -3.16343 3.54892 --7.99486 -3.3656 3.82128 --8.15122 -3.90975 2.99702 --7.29322 -4.33651 2.83366 --6.79101 -5.20174 3.05847 --6.09105 -4.98455 2.43387 --5.73687 -5.2648 3.34214 --5.34191 -4.65067 3.98402 --5.15339 -3.85842 4.57996 --4.23012 -3.72544 4.22188 --3.95078 -2.83416 3.80795 --3.07631 -3.20513 4.12576 --3.44236 -3.81631 3.46795 --3.9209 -4.05829 2.59333 --4.64418 -3.69999 2.02868 --5.49073 -3.30092 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0.2639029 -11.2233 --19.7289 1.08691 -11.4344 --19.4058 1.27529 -10.5064 --18.4292 1.50664 -10.5315 --18.5073 2.44616 -10.2254 --17.7797 3.05705 -10.553 --18.2485 3.81288 -10.1669 --17.4296 4.08972 -9.61581 --17.7197 4.9318 -10.0692 --17.6396 5.87938 -10.3505 --16.9243 5.59811 -11.0109 --16.6287 6.40365 -11.3814 --15.5816 6.20397 -11.1633 --15.1375 5.29983 -11.1544 --14.9024 5.94247 -10.4181 --14.051 5.68961 -10.8405 --13.4647 5.20526 -10.1634 --13.7081 5.98658 -9.56188 --14.0572 5.15964 -9.11807 --14.3643 4.22691 -9.3507 --14.8299 3.35653 -9.12718 --15.3076 3.05493 -8.3433 --15.1411 2.47169 -7.55063 --15.303 1.53488 -7.37628 --15.9606 1.01627 -7.94467 --15.3972 0.3691049 -7.5072 --15.0562 -0.5625001 -7.58182 --14.0689 -0.1570571 -7.38791 --13.151 -0.7142951 -7.37892 --13.3194 -1.33648 -6.57071 --14.283 -1.41196 -6.58087 --14.5888 -0.4891311 -6.53572 --15.5565 -0.7827201 -6.62669 --16.1163 -0.5370721 -5.74744 --17.1147 -0.4099491 -5.90578 --17.6024 -0.5411131 -5.10797 --17.811 -1.31315 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5.92514 -10.4956 --12.1423 5.80124 -11.326 --12.121 6.78778 -11.0987 --12.9143 6.93877 -11.697 --13.7314 6.65583 -12.1695 --13.8064 6.86468 -13.1514 --13.2637 7.62414 -12.8685 --12.2831 7.67504 -13.3531 --11.6904 8.43474 -13.7593 --12.0608 9.03903 -14.4133 --11.5834 9.73436 -15.0589 --12.1293 9.73247 -15.9326 --11.7453 10.6302 -15.642 --12.5464 11.047 -15.9865 --12.3475 10.8125 -16.9538 --13.1472 11.1476 -17.3175 --13.6442 11.9611 -17.0824 --12.8392 12.0561 -16.4647 --12.0166 12.393 -16.1229 --11.0605 12.3799 -16.6323 --10.9556 11.8423 -15.7424 --10.2583 11.8322 -15.0049 --11.224 11.6336 -14.7944 --11.5951 11.2502 -13.9739 --12.3023 11.45 -13.3081 --12.3345 11.6866 -12.3658 --13.1079 11.075 -12.2309 --13.4915 10.2274 -12.6637 --13.9188 10.0896 -11.8006 --14.0852 9.13709 -11.7264 --13.3136 8.6988 -11.2906 --13.6979 7.85792 -10.9444 --14.4628 7.33085 -10.5084 --14.3394 7.93284 -9.82093 --13.7403 8.63743 -9.39324 --13.6749 9.02866 -8.51969 --14.2466 9.85769 -8.09473 --15.0836 9.81678 -8.61682 --14.7824 9.02324 -8.08384 --14.9954 8.61194 -8.98459 --15.4318 8.67989 -9.83931 --15.6635 7.77898 -9.81967 --16.3547 8.28874 -10.3913 --16.9455 7.83206 -11.0389 --17.0301 7.92894 -12.0886 --16.2011 8.47434 -11.7819 --15.974 9.03886 -11.0466 --15.1708 9.64433 -11.4407 --14.8726 9.51973 -12.3924 --15.5324 10.233 -12.5667 --14.7328 10.7865 -12.4438 --14.69 11.5594 -13.078 --14.3531 12.1719 -12.3641 --13.9589 13.0281 -12.1023 --14.9837 12.9134 -11.8865 --15.4448 12.0428 -11.568 --15.4775 11.0169 -11.4223 --15.1675 11.535 -10.6669 --15.1375 10.9264 -9.7921 --14.5869 10.7295 -8.96828 --14.0051 11.4569 -8.65929 --13.5895 12.3339 -8.96034 --13.5141 13.3618 -8.746 --13.1248 13.5992 -9.63298 --12.9543 12.9999 -10.4035 --13.8496 13.2688 -10.8454 --14.1702 13.8267 -11.6444 --13.646 14.6446 -11.4633 --12.7604 14.3025 -11.8635 --12.7109 14.4936 -10.8549 --11.9455 14.708 -10.3541 --11.4454 14.3017 -11.0809 --10.9867 13.5549 -10.4297 --11.3193 12.6755 -10.2586 --10.8129 12.2093 -9.47412 --9.87492 11.9178 -9.40351 --9.50433 12.255 -8.51083 --9.41779 12.6206 -7.61336 --10.3854 12.869 -7.89155 --9.77932 13.4831 -8.34283 --9.34388 14.1003 -8.86351 --8.91205 14.9276 -9.10934 --8.34379 14.9026 -8.19351 --8.72096 15.6074 -7.55903 --9.23897 16.3911 -7.58802 --9.89541 17.0091 -7.14479 --10.1028 17.6491 -7.87931 --9.55659 17.1494 -8.55461 --9.88228 16.478 -9.24285 --10.3345 15.8526 -8.50764 --11.0622 16.312 -9.02452 --11.768 16.6231 -9.71404 --11.035 16.85 -10.2847 --11.0852 17.8233 -10.1868 --10.7931 18.2904 -11.017 --10.8778 18.6324 -11.977 --9.90642 18.8547 -12.0391 --9.3158 19.4724 -12.6368 --9.3935 20.0821 -11.6985 --8.96496 20.0166 -10.796 --8.10923 19.4685 -10.6281 --7.96916 18.4187 -10.5128 --7.66358 17.8827 -9.72894 --8.64395 18.0088 -9.77337 --8.42178 17.6101 -10.7238 --8.84358 17.7411 -11.5549 --8.09848 18.1395 -12.0981 --8.12608 17.1816 -12.1503 --7.73869 16.3987 -12.5357 --8.56562 16.2134 -11.9648 --9.20255 15.3641 -11.7726 --10.1144 14.9641 -11.8351 --10.8043 15.6149 -11.3459 --11.0416 16.6221 -11.5991 --11.9965 16.93 -11.9481 --11.7907 16.2391 -12.643 --11.019 16.1459 -13.2435 --11.3424 16.9234 -13.8054 --12.2293 16.6471 -13.4913 --12.8466 16.9463 -14.3352 --13.5462 17.582 -13.897 --12.9279 18.0186 -14.5581 --13.2302 18.6221 -13.857 --13.6477 19.3211 -13.3342 --13.076 19.8372 -12.6638 --12.2211 19.8471 -12.1552 --12.3387 20.7215 -12.5581 --13.1613 20.9466 -12.9803 --14.0885 20.6239 -12.8002 --14.8475 21.2154 -12.9402 --15.1789 21.2769 -13.8733 --14.5499 20.7825 -14.4527 --14.5058 20.3139 -15.3127 --13.7783 20.2632 -15.961 --13.0518 19.6639 -16.2813 --13.2409 20.496 -16.8483 --13.1642 21.4637 -16.8193 --12.5436 22.2172 -17.1356 --12.6471 23.2191 -16.9373 --12.4117 23.911 -17.6622 --12.0578 23.2736 -18.4592 --11.5811 23.9834 -19.141 --11.4354 24.1089 -20.0668 --10.7445 23.4248 -19.8052 --10.0787 24.0327 -20.1635 --9.6097 23.4547 -19.5119 --9.90029 22.5059 -19.2356 --10.0523 22.298 -20.113 --9.3344 21.7811 -20.5119 --9.07794 22.4998 -21.1212 --9.21124 21.8883 -21.876 --9.42316 21.2658 -22.6151 --9.73967 22.187 -22.7585 --10.1656 23.1774 -22.7186 --9.77654 24.1314 -22.4445 --8.9759 24.7109 -22.3077 --8.25412 24.6316 -21.6857 --7.27427 24.7619 -21.6247 --6.54359 25.2959 -21.1284 --6.65122 26.2115 -20.8181 --6.14855 26.905 -21.3859 --5.35633 26.6836 -21.8795 --4.72694 25.9405 -21.8735 --4.52641 26.8928 -21.5523 --4.02404 27.6726 -21.2319 --3.43662 27.6983 -20.4234 --3.49027 26.9503 -19.898 --4.45253 27.2177 -20.1739 --4.78603 26.6204 -19.3563 --4.79965 25.6812 -19.1674 --4.33611 25.7883 -20.0774 --3.97427 25.2573 -20.8591 --3.16291 25.6841 -20.4838 --2.70715 25.7557 -19.6281 --3.34466 25.334 -18.9918 --3.24672 24.5092 -19.5742 --3.14685 23.9516 -20.3831 --2.29345 24.436 -20.5106 --2.2565 24.0397 -21.4706 --3.24449 24.1482 -21.6721 --3.57164 24.0784 -22.6893 --2.95838 23.6687 -23.3418 --2.0237 23.5581 -23.6042 --2.15702 22.6904 -24.1579 --2.88044 22.2207 -23.6289 --3.33475 22.6366 -24.5129 --3.98398 22.8689 -23.7803 --4.91275 22.6509 -23.2302 --5.393 22.5389 -24.1259 --5.68906 23.5321 -24.088 --6.19553 24.3429 -24.5565 --7.0294 24.0385 -25.0881 --6.82001 23.5032 -24.2645 --7.56611 22.9496 -24.6594 --8.4883 22.877 -24.2504 --8.59055 22.0901 -24.7802 --8.3167 21.6662 -25.6681 --7.68023 21.1118 -26.1844 --7.8354 20.1774 -25.8419 --8.42681 20.0461 -26.664 --8.18065 19.0552 -26.6916 --7.51311 18.5187 -26.1717 --7.07185 19.4411 -26.1841 --6.50884 20.2265 -25.959 --5.84644 20.9367 -26.0056 --5.39991 20.0602 -25.7313 --4.89503 19.3826 -25.1075 --4.02356 19.6633 -24.7456 --4.51957 19.6615 -23.9052 --4.38959 20.619 -23.8046 --4.36685 21.2171 -24.5208 --4.49771 20.6147 -25.367 --4.05613 20.2195 -26.1561 --4.26248 20.6057 -27.0956 --3.31589 20.7395 -27.4278 --2.41163 20.7148 -27.7637 --1.92951 21.2675 -28.2867 --0.922388 21.2329 -28.2031 --0.08968983 20.8633 -27.8661 -0.579416 21.4294 -28.3143 -1.42354 21.8358 -27.9173 -2.23043 21.2793 -27.8389 -1.98013 20.284 -27.6042 -1.8996 19.3417 -27.2977 -2.36922 18.7285 -26.708 -3.17338 19.2594 -26.3534 -2.84205 18.4889 -25.8574 -2.88698 17.6027 -26.2286 -3.00777 17.4275 -25.2488 -3.63211 18.1352 -24.8896 -2.80852 18.7262 -24.7551 -2.14802 18.8269 -23.9294 -2.64452 19.5556 -23.3938 -1.99671 20.2875 -23.5477 -2.26555 19.8358 -22.6511 -2.19094 20.2373 -21.7118 -2.10536 20.9834 -21.0004 -1.90887 21.5993 -20.2119 -0.972559 21.8702 -20.3211 -0.279601 21.4791 -19.7057 --0.705841 21.6374 -19.7776 --0.438877 22.2127 -19.0309 --1.2557 22.7447 -19.1901 --1.60909 22.578 -18.2801 --1.71428 22.3257 -17.3105 --1.59912 23.2839 -17.1272 --2.48515 23.4746 -17.6534 --2.256 24.0985 -16.8998 --3.26995 24.2466 -16.8581 --4.06595 24.8947 -17.131 --5.04625 25.1263 -17.3091 --5.86078 25.068 -16.7632 --6.41083 25.7097 -16.3225 --6.93115 25.2073 -15.6727 --7.09152 24.8627 -16.5868 --7.66076 24.5221 -17.4461 --7.98287 25.3591 -16.912 --8.91029 25.0829 -17.1944 --9.54724 25.2852 -17.9858 --9.38031 24.7345 -18.7444 --8.45275 24.6249 -18.4158 --7.71621 24.2433 -19.058 --6.89109 24.6139 -18.7758 --6.06184 24.7097 -19.3217 --5.63641 24.0331 -18.6887 --4.87343 23.3651 -18.2794 --4.12726 22.7446 -18.3242 --3.87981 21.9268 -17.6624 --3.31338 21.3461 -17.136 --2.59596 21.7727 -16.6364 --1.74225 21.4149 -16.3054 --1.48782 22.223 -15.7457 --1.9112 22.6999 -14.9424 --1.69264 22.3421 -14.0948 --1.52592 21.284 -14.0444 --0.679564 20.6696 -14.1256 --0.743139 20.4553 -15.1513 -0.228292 20.1203 -14.8937 -0.384682 21.1527 -14.9868 -1.32462 20.7329 -14.7043 -2.02934 20.1062 -14.8325 -1.22964 19.9941 -15.4352 -1.74351 19.9673 -16.2447 -1.76725 20.7604 -16.8306 -1.83915 20.4504 -17.772 -1.09727 19.9095 -17.3408 -0.178765 20.3928 -17.525 --0.765846 20.2346 -17.8901 --1.40564 19.5188 -17.7863 --1.81134 18.8542 -18.4161 --2.76669 18.9306 -18.5772 --2.75645 18.3511 -19.3725 --3.24746 17.841 -20.1006 --2.86227 17.3824 -20.8545 --2.7866 17.2876 -21.9126 --3.70177 17.1064 -22.0908 --4.62685 17.3987 -21.909 --5.56296 17.7387 -22.2044 --6.13527 17.4277 -21.4118 --6.48379 16.6517 -20.9178 --6.21196 15.7736 -20.5809 --6.39129 16.5155 -19.9413 --5.69978 17.2098 -19.6148 --4.74718 17.4475 -19.9659 --5.08473 17.4052 -20.8509 --4.13209 17.7419 -21.0555 --4.38059 18.616 -21.4297 --4.84587 18.7286 -22.3187 --5.81624 18.7224 -22.5462 --6.30509 19.5408 -22.7177 --7.09012 19.6783 -23.2878 --7.65822 18.9128 -23.7005 --8.19639 18.8836 -24.5589 --8.94636 18.822 -23.9591 --9.1262 18.1071 -24.6472 --8.62223 17.6387 -25.2888 --8.879 16.6541 -25.4349 --9.84046 16.2638 -25.3929 --10.5389 16.6681 -24.7457 --11.3337 16.9714 -25.1467 --11.6457 17.6255 -24.4843 --11.2794 17.559 -23.5804 --10.475 16.9619 -23.1827 --10.255 17.0667 -22.2102 --10.4036 18.0419 -22.1949 --10.9966 17.8599 -21.4517 --11.2797 18.8102 -21.4447 --11.9142 19.0787 -20.7627 --12.5144 19.5275 -21.409 --12.2066 19.965 -22.2321 --12.5156 20.552 -23.001 --12.5045 21.187 -22.2053 --12.7417 21.7502 -21.4423 --12.8964 22.7084 -21.3866 --13.9131 22.681 -21.8258 --14.3758 22.2431 -21.0263 --14.8647 23.0525 -21.0359 --14.5584 22.8218 -20.1286 --14.7985 22.0132 -19.6184 --14.4688 22.6363 -18.8827 --14.0488 23.0163 -18.0261 --14.886 22.7135 -17.6643 --15.4933 22.7031 -16.8333 --16.4472 22.6861 -16.6845 --16.9297 23.4613 -17.0486 --17.4553 23.1975 -16.1974 --17.4384 22.1895 -16.1858 --17.7671 21.8853 -17.0631 --18.1505 22.7583 -17.3282 --19.1199 22.9503 -17.492 --18.9713 23.4582 -18.3745 --18.7788 24.0348 -17.5689 --18.8353 24.8945 -17.0022 --17.931 24.8506 -16.5234 --18.3413 25.4879 -15.8873 --18.9195 26.2724 -15.6417 --19.5567 26.0758 -14.9093 --20.2492 25.3409 -14.9651 --20.1547 24.3467 -14.8352 --20.3806 23.4084 -14.4959 --21.2508 23.0048 -14.1167 --20.608 23.3982 -13.4364 --21.135 24.224 -12.9775 --21.082 24.165 -11.9555 --21.078 25.0963 -12.2913 --20.4379 25.7596 -12.3275 --20.8087 25.6697 -11.4048 --21.2058 26.5472 -11.1733 --21.3568 27.4252 -11.5125 --21.6976 28.2583 -11.0988 --21.2907 29.0528 -11.3912 --21.3143 29.9547 -10.904 --21.1055 29.2174 -10.2362 --21.5275 29.0688 -9.38615 --21.4881 28.3554 -8.66938 --20.8954 27.9523 -7.94807 --20.7617 27.8161 -7.00101 --20.0983 28.0024 -6.21194 --19.8757 28.2517 -7.16327 --19.2405 28.8017 -6.59631 --18.9174 28.1814 -5.8509 --19.0103 27.216 -5.65812 --18.1281 26.8665 -5.3782 --17.8572 26.7595 -6.27854 --17.1569 26.0102 -6.12834 --17.4746 25.3195 -5.53645 --17.9898 24.5048 -5.77223 --18.6454 25.1992 -6.01774 --19.0855 25.2177 -6.90051 --18.682 24.3913 -7.28745 --18.0553 24.8679 -7.95185 --17.6638 24.8329 -8.8879 --18.3294 25.5536 -8.91988 --18.4088 24.8576 -9.68244 --18.586 24.026 -10.1039 --17.9249 23.6456 -10.7845 --17.0516 24.0411 -11.0483 --16.5017 23.3233 -10.6564 --16.3561 22.41 -11.0781 --17.0744 22.0984 -11.7084 --18.0378 22.3456 -11.6975 --18.6827 21.5415 -11.3946 --18.3013 21.6857 -10.4365 --18.5177 20.7327 -10.6681 --18.4506 20.191 -9.87382 --18.3471 21.0885 -9.4306 --18.9093 21.8011 -9.16562 --19.7787 21.7505 -9.6283 --20.6002 21.7779 -9.23764 --21.2625 21.3139 -9.87976 --22.0529 21.9663 -9.95112 --22.1166 22.6007 -9.17604 --22.5304 23.2615 -8.56953 --23.3 22.5608 -8.70092 --23.8527 21.702 -8.40181 --23.1102 21.3415 -8.91992 --22.3285 20.7602 -8.78978 --22.2323 19.857 -8.353 --21.9189 18.8744 -8.26196 --21.2515 18.1592 -8.406 --20.9144 18.3185 -9.26767 --20.2254 18.4852 -9.946 --19.5078 18.9801 -10.4429 --19.5167 18.8383 -11.4589 --18.8223 19.5437 -11.6419 --18.7482 19.5817 -12.6358 --18.0227 19.8982 -13.2685 --17.9326 19.7366 -14.218 --18.8692 20.0523 -14.2485 --18.6917 20.6717 -14.9964 --19.1649 21.4311 -15.4676 --19.2534 20.6509 -16.0826 --19.8237 19.9375 -16.4357 --19.1954 20.2994 -17.1942 --20.1831 20.3139 -17.5205 --20.9911 19.7129 -17.9003 --20.4916 18.7791 -17.922 --19.7263 18.3784 -18.3821 --19.7377 19.1666 -18.9322 --19.0996 18.4747 -19.3618 --18.1837 18.9355 -19.2861 --18.391 19.6242 -18.5737 --17.5957 19.9307 -17.9814 --16.8431 19.6886 -17.4423 --16.8194 20.3625 -16.7043 --16.3663 19.4509 -16.5989 --15.4786 18.9334 -16.7035 --15.3092 18.0174 -16.3338 --15.7429 17.1098 -16.1361 --16.5245 17.6533 -16.3658 --16.8815 17.0972 -17.1226 --17.583 16.4027 -16.8388 --17.2917 15.4887 -16.6956 --16.5927 16.1753 -16.368 --16.8966 15.5209 -15.6342 --17.6566 16.0222 -15.2716 --17.4462 16.9166 -15.5493 --16.473 17.0864 -15.3048 --16.2915 17.8754 -14.7387 --17.1547 17.5974 -14.3945 --17.3836 18.3211 -13.8207 --18.3659 18.255 -14.044 --18.9548 17.5688 -14.4273 --18.5931 16.6554 -14.6458 --18.763 16.2806 -15.5964 --18.2192 15.6625 -16.093 --18.6562 16.1156 -16.7741 --19.3915 15.6097 -17.1961 --19.1605 14.5608 -17.1772 --18.3917 13.8977 -17.1245 --17.7561 13.6735 -17.8765 --17.0842 13.5022 -17.198 --16.5036 12.7112 -17.4272 --15.9118 13.4112 -17.6533 --15.1072 13.3128 -17.0732 --14.511 12.5122 -17.1067 --14.1634 13.0431 -17.8051 --14.537 12.7238 -18.6061 --13.7921 13.4773 -18.6616 --13.327 14.2591 -19.0998 --13.1053 13.8357 -19.9241 --13.2167 12.9288 -20.3814 --13.5809 12.5038 -21.0877 --12.6369 12.4815 -21.2536 --13.2132 11.8524 -21.6836 --13.5629 12.3368 -22.5119 --13.3936 12.4595 -23.5634 --12.8153 13.3182 -23.622 --12.6197 14.1346 -22.9946 --12.5796 13.5425 -22.2309 --12.6147 13.7285 -21.2203 --11.8391 13.7961 -20.6729 --11.098 14.4858 -20.6641 --10.4501 15.1228 -20.2752 --10.8671 15.6371 -19.5243 --10.1616 16.2579 -19.1302 --10.4056 17.1487 -18.8327 --9.5936 17.2362 -18.1701 --9.15413 17.6697 -18.9167 --9.91365 18.2464 -19.0658 --9.91894 18.2469 -20.0817 --8.9767 17.9107 -20.2262 --8.62208 18.6668 -19.8859 --8.10516 19.0714 -19.1382 --8.4135 19.9056 -18.6176 --7.51944 20.1954 -18.2364 --7.73067 21.129 -18.5238 --7.89111 20.8226 -19.513 --7.09605 21.0392 -20.053 --6.32802 21.3295 -20.622 --6.17189 20.4461 -21.1387 --5.44292 20.5008 -21.7746 --5.72821 21.3836 -21.4194 --5.91619 22.3155 -21.1032 --5.32545 22.0619 -20.2886 --5.57911 21.7088 -19.4318 --6.64238 21.7151 -19.3333 --6.42805 22.1402 -18.5104 --6.39052 22.6156 -17.6179 --6.45965 22.9552 -16.6638 --6.85692 22.6823 -15.8675 --7.82127 22.5429 -16.0288 --7.72525 21.934 -16.831 --7.34732 21.2336 -16.157 --7.34853 20.6421 -15.3204 --8.34664 20.4928 -15.1199 --9.18492 20.4306 -15.5828 --9.78814 19.8163 -16.095 --9.57579 19.9918 -17.0262 --8.95784 20.6611 -17.5431 --8.95119 21.5849 -17.3349 --9.00486 21.3433 -16.4091 --9.92302 21.5234 -16.1066 --10.1711 22.2567 -16.7326 --10.5909 23.0654 -16.4196 --11.1981 22.9869 -15.7007 --11.4304 22.3251 -14.9874 --12.4792 22.5263 -14.9055 --12.1108 22.0145 -14.1324 --13.0069 21.4681 -14.0622 --13.3425 22.036 -13.2905 --14.1079 22.5278 -13.6366 --15.0095 22.7575 -13.2273 --15.3384 23.681 -13.1197 --15.959 23.6504 -12.3366 --15.8609 24.3801 -11.7011 --14.8786 24.4823 -11.5535 --14.2846 25.2791 -11.208 --13.4996 25.9202 -11.4407 --12.9262 26.7071 -11.5314 --12.3071 26.8692 -10.7963 --11.5622 27.5212 -11.0253 --10.9882 28.2486 -11.2888 --10.3941 27.5025 -11.6372 --10.5639 26.7779 -12.2363 --10.898 26.7859 -13.166 --9.95706 26.7578 -13.5291 --9.81758 26.0716 -14.3025 --9.71486 25.6984 -15.2364 --10.3761 25.055 -14.9765 --11.3496 25.129 -14.5475 --11.5316 24.289 -14.1536 --12.391 24.4356 -13.6826 --12.337 24.2292 -12.672 --13.1242 24.8186 -12.7432 --13.0318 25.5835 -13.2752 --13.904 25.1778 -13.4806 --14.897 25.2101 -13.4445 --14.809 25.0855 -12.4429 --15.2903 25.9466 -12.4582 --15.053 26.8761 -12.4189 --15.2812 27.2016 -11.4913 --15.3351 26.2812 -11.1775 --16.0617 25.616 -10.8492 --16.0032 25.1854 -9.99845 --16.1285 25.5489 -9.04365 --15.8078 26.3847 -9.44892 --16.1391 26.5524 -8.49049 --16.1832 27.0683 -7.69951 --15.4427 27.5391 -8.11986 --14.6918 28.2627 -7.97198 --14.2284 28.3085 -8.8646 --13.6451 29.0907 -9.13281 --12.9748 28.4782 -8.75857 --12.2486 28.0951 -9.4765 --11.5454 28.2528 -8.78302 --10.633 28.2504 -8.45806 --10.186 28.4538 -9.32573 --10.2765 27.6491 -9.92267 --9.40239 27.8343 -9.68725 --9.40993 26.8368 -9.65988 --8.42934 26.7872 -9.35304 --7.58915 26.7174 -9.8157 --8.3341 26.7774 -10.5435 --8.01295 27.6919 -10.735 --7.32195 28.3 -10.9202 --6.89106 28.3345 -11.8235 --7.00012 28.0228 -12.7399 --6.50072 28.9055 -12.7716 --6.38786 28.8971 -13.7371 --5.91539 29.0708 -14.5948 --5.34064 28.3723 -14.3382 --4.59722 28.6356 -13.6717 --5.11382 27.8475 -13.2373 --4.80814 26.9477 -13.1581 --4.04938 26.2223 -13.3405 --3.36292 25.4816 -13.1822 --3.58533 24.546 -12.9209 --3.49651 23.6117 -12.8316 --3.68158 23.511 -13.7937 --3.736 24.4278 -14.1601 --2.89986 24.087 -13.8382 --1.90157 24.12 -13.6564 --1.02048 24.6681 -13.6493 --0.618797 25.5464 -13.5999 -0.227835 25.6452 -14.1878 -0.993462 26.2216 -14.0015 -0.982784 27.1191 -14.4854 -1.26824 28.006 -14.9575 -0.931845 28.6786 -14.334 -1.79264 29.1347 -14.3002 -2.80076 29.3221 -14.5685 -2.83231 30.206 -15.0177 -2.86297 30.7271 -14.1903 -2.42485 31.0256 -13.3156 -2.36078 31.0829 -12.3558 -1.37177 30.6735 -12.2671 -0.514087 30.0633 -12.1655 -0.546746 29.165 -12.568 --0.08639763 28.6649 -11.9709 --1.02798 28.3833 -11.8806 --0.607485 27.6295 -12.3139 -0.05152617 27.5321 -13.0036 -0.771882 28.1804 -13.2704 -1.56261 28.6007 -12.8092 -1.817 27.818 -12.1854 -1.55247 27.2198 -11.4174 -0.652395 26.9853 -11.0497 -0.518275 25.9693 -10.8833 --0.02905953 25.1009 -10.7926 --0.449576 24.7718 -11.641 --1.29751 24.8414 -11.2169 --1.54881 24.0928 -11.8488 --2.46114 24.0608 -11.6715 --2.79427 23.1107 -11.6258 --2.93695 22.8085 -10.6563 --3.14385 23.638 -10.1544 --3.76922 23.8345 -9.47365 --3.47175 23.137 -8.86847 --2.84627 23.8544 -8.56338 --2.73572 23.7725 -7.61683 --2.39551 24.7604 -7.64407 --2.22387 25.52 -7.00309 --2.32173 26.3907 -6.5404 --1.61036 26.6172 -5.96735 --2.26756 26.3504 -5.18927 --2.78497 25.9674 -4.44158 --3.72655 26.1852 -4.60136 --4.07239 25.3857 -4.19268 --4.46312 26.322 -3.964 --4.59394 25.7484 -3.16226 --4.38522 24.7752 -3.04061 --5.08541 24.3265 -3.7155 --5.0262 24.1421 -4.68081 --5.95318 24.282 -5.01652 --5.76498 25.26 -4.99598 --6.72967 25.1512 -4.52696 --7.14742 24.8176 -5.36489 --7.59333 25.6694 -5.05452 --8.24176 25.1675 -5.58518 --8.35875 25.556 -6.50822 --8.55512 24.6626 -6.81904 --8.88901 24.4082 -5.86374 --9.79949 24.7059 -5.72231 --10.157 24.5206 -6.65131 --10.7042 25.3713 -6.64679 --9.94041 25.8535 -7.04461 --9.33635 25.8341 -6.22062 --9.26124 26.3752 -5.40983 --9.43016 27.1609 -4.79076 --8.40748 27.0483 -4.61062 --8.44901 27.3246 -3.66324 --7.40141 27.4138 -3.65667 --6.86415 27.9894 -4.21675 --6.57933 28.0353 -3.22844 --6.86289 27.6708 -2.32014 --6.63123 26.6647 -2.35695 --7.50026 26.2705 -2.22904 --6.80416 25.5621 -2.28186 --6.8485 25.5709 -1.33995 --7.40782 24.7808 -1.06255 --8.42413 24.7414 -0.7557619 --9.00158 25.5502 -0.6837289 --9.05794 26.4305 -0.2883169 --9.9976 26.2224 -0.1894149 --9.9276 27.0359 0.4121051 --10.7148 26.4639 0.6651241 --11.4159 26.2644 1.21016 --11.5337 25.2677 1.51979 --12.3684 24.9942 1.01142 --12.9266 24.1716 0.7160131 --13.1949 23.3046 0.2486961 --12.7128 22.3727 0.2580371 --12.9944 21.594 -0.1386649 --12.5942 20.7376 0.04480232 --12.1467 21.1022 -0.7755619 --11.6112 21.0742 -1.59928 --12.0619 21.8298 -2.00038 --11.3036 21.7713 -2.63458 --10.9871 22.6595 -2.40475 --10.0629 22.6028 -2.64965 --9.4831 22.5397 -3.50657 --8.60425 22.5618 -3.17175 --7.75394 22.9604 -3.28385 --7.67708 22.0517 -3.76677 --6.9395 21.361 -3.81976 --7.24653 20.5995 -3.28062 --6.53168 20.5713 -2.56719 --5.60198 20.8814 -2.48193 --5.97888 20.0964 -1.99376 --5.74671 19.9216 -1.01853 --6.33028 19.1381 -1.41105 --7.05727 19.8352 -1.25061 --7.45247 20.5159 -1.87352 --8.31444 20.0625 -1.83087 --9.31825 20.0491 -1.91194 --10.3203 20.0759 -1.74 --9.867 19.429 -2.4166 --10.4809 20.0657 -2.78223 --11.3258 19.9226 -2.23257 --11.6383 19.4476 -1.39513 --12.3968 18.8033 -1.05563 --12.2435 17.7914 -0.9772189 --12.4967 17.35 -0.1290289 --13.0849 16.8398 -0.7972539 --13.9668 17.3002 -0.9750299 --14.829 16.8964 -0.5425189 --15.5051 16.3379 -0.9757509 --16.0163 17.1366 -1.05127 --16.0248 18.0935 -0.6910139 --15.169 18.3382 -1.16318 --14.7944 18.9713 -1.79521 --14.701 19.9892 -2.18799 --13.7672 20.297 -2.0093 --13.5998 19.8725 -2.90031 --12.8092 20.4746 -2.78521 --13.4468 21.0603 -3.27559 --13.2875 22.0099 -3.13464 --13.2867 22.4821 -4.07998 --13.1075 21.6904 -4.76617 --12.632 21.6981 -5.67303 --11.7608 21.9768 -6.11895 --11.6352 22.8496 -6.45865 --11.2403 23.7859 -6.45098 --12.0597 23.996 -6.06343 --11.6674 23.3905 -5.36961 --10.734 23.1127 -5.22569 --10.1546 23.9623 -5.03411 --9.70812 23.2441 -4.55054 --8.86842 23.5807 -4.07795 --8.35516 24.4287 -4.01282 --8.46593 24.6916 -3.05857 --8.88929 25.2915 -2.34038 --9.68188 24.6697 -2.26132 --10.5765 25.1186 -2.2224 --10.9996 26.0825 -2.28861 --10.7139 27.0046 -2.02301 --10.7619 27.9468 -1.67302 --11.7349 28.0126 -1.47576 --11.4493 28.8837 -2.08002 --11.9556 29.2223 -2.9112 --11.9022 28.5577 -3.6642 --12.8697 28.5462 -3.6301 --13.7971 28.6232 -3.92375 --14.13 28.4966 -2.98685 --13.3368 28.0875 -2.57327 --13.9647 28.0662 -1.80142 --14.2893 28.8454 -1.23268 --14.3923 28.5564 -0.3124949 --14.3484 27.6115 -0.2961499 --14.4705 27.0422 0.5481081 --14.3481 26.376 1.30187 --14.5002 25.4276 1.11822 --14.0699 24.7213 0.6465191 --14.3993 24.7542 -0.2956739 --15.0262 24.0047 -0.4039019 --14.8595 23.4295 0.4349161 --14.2523 23.8298 1.18446 --15.1098 24.2484 1.11124 --15.4309 23.9022 2.00157 --15.9966 23.4999 1.25703 --16.7886 22.9665 1.25572 --17.1677 22.1289 0.8845051 --16.4092 21.5685 1.17879 --16.2491 20.5752 1.31363 --15.8362 20.2401 2.11894 --15.9536 21.0893 2.58863 --16.8857 20.7321 2.38378 --17.6349 20.2364 2.84403 --17.7201 19.7541 3.84054 --17.9795 18.8167 3.54854 --17.4485 18.0926 3.9157 --16.6928 18.5542 4.44577 --16.3243 17.6367 4.78648 --15.5163 17.3144 4.68146 --14.7939 16.7051 4.41267 --15.1713 16.5617 3.5159 --14.3761 16.9463 3.04978 --13.3997 17.0154 2.84784 --13.1107 17.9976 2.9204 --12.2514 17.6833 2.53412 --12.124 16.765 2.34532 --12.4115 16.0783 1.60561 --12.6731 16.8234 0.9824071 --12.3746 16.0283 0.4567341 --11.4884 16.4839 0.4543361 --11.1686 17.4527 0.4818031 --10.9695 17.9587 -0.4017159 --10.0807 18.3351 -0.5785599 --9.59265 17.9943 0.2143811 --8.95347 18.6159 0.6346391 --8.7249 17.9349 1.20472 --9.04812 17.6102 2.1561 --9.96379 17.2137 2.01083 --10.1869 16.2446 2.3471 --9.1699 16.2802 2.6654 --8.31943 15.8844 2.37684 --7.78271 15.0215 2.57593 --8.50082 14.8202 1.90673 --8.78066 14.4989 0.9468371 --8.86754 15.5442 0.9048101 --8.30696 16.2558 0.3159841 --8.04601 16.9612 0.9563871 --7.69183 17.4963 1.70479 --7.13855 18.1835 1.2749 --7.4281 18.3633 0.3808761 --7.00259 17.4979 0.06798982 --6.7232 17.803 -0.8083129 --6.19165 17.5697 -1.62483 --6.28592 16.8958 -2.25856 --6.67185 17.6004 -2.87322 --7.4868 17.2876 -3.28144 --7.51301 17.9413 -4.08848 --8.0112 17.4127 -4.7376 --8.74263 17.1766 -4.0921 --9.36036 16.3988 -3.78561 --9.70093 15.4757 -3.51676 --9.49753 15.5486 -4.53466 --9.19841 14.714 -4.11965 --8.36881 15.1722 -3.77303 --7.38705 15.258 -3.69663 --6.94743 15.8081 -2.98187 --5.9228 15.7434 -2.95574 --6.12196 14.8308 -3.31287 --6.7352 14.6883 -2.53791 --6.15258 15.0674 -1.74672 --5.56504 14.2638 -1.58806 --4.90893 14.8907 -1.19285 --4.01576 14.5625 -1.40581 --4.13094 13.6902 -1.7212 --4.00395 13.5656 -2.67316 --3.63922 12.6484 -2.97125 --3.90605 13.1123 -3.84034 --4.33045 13.8595 -4.31179 --3.53014 14.133 -4.79562 --2.96688 14.1699 -3.95276 --2.34956 13.4127 -4.21847 --1.9445 13.2196 -5.13027 --1.73125 13.0277 -6.09755 --2.31753 12.1487 -6.18908 --3.04616 11.7121 -6.70155 --3.38088 12.4201 -7.25242 --3.63451 12.653 -8.19642 --4.06455 13.4223 -7.67528 --3.67569 13.8755 -6.90435 --4.63842 13.6236 -6.62689 --4.16669 14.1612 -5.89694 --4.97391 14.0091 -5.26327 --5.75549 13.4699 -5.1642 --5.76082 13.2638 -6.08387 --5.25742 12.38 -6.48447 --4.49101 11.9739 -6.03591 --3.65751 11.8585 -5.63941 --4.27313 12.0383 -4.87845 --4.82404 11.1501 -5.12182 --5.33104 11.8989 -4.71756 --6.01499 11.1007 -4.67094 --6.56198 11.4859 -3.97679 --6.19297 11.0599 -3.11253 --6.19286 11.6618 -2.31901 --7.08648 11.8787 -1.91788 --7.27496 10.9286 -2.14475 --7.57549 10.6198 -1.18939 --8.40308 10.5346 -1.69016 --7.67286 9.90782 -2.13826 --6.83968 9.48635 -2.63757 --5.96889 9.64263 -2.20968 --5.2546 9.72186 -1.46231 --5.54801 9.44483 -0.5157079 --4.9479 8.64131 -0.7690009 --5.08498 7.94854 -1.40208 --4.66366 8.66612 -1.92837 --4.59865 9.38835 -2.55612 --3.6967 9.10581 -2.99902 --4.06092 9.61925 -3.7225 --3.27418 10.3177 -3.52223 --3.59235 11.2144 -3.83125 --4.57677 11.1786 -3.94186 --5.33152 10.5437 -3.80092 --5.13124 10.2729 -2.80878 --4.61791 10.7122 -2.10895 --3.76775 11.2416 -2.13944 --2.74771 11.0717 -2.06481 --2.50457 11.7525 -2.82554 --2.01723 11.2731 -3.55926 --1.91899 10.4028 -3.3217 --1.76519 9.64807 -3.96587 --1.3535 10.3545 -4.45657 --0.390397 10.6946 -4.17235 --0.355152 11.1812 -4.97259 --0.287418 12.2081 -5.27012 -0.531012 11.8584 -4.85601 -1.33026 12.2606 -5.3401 -1.29225 13.1862 -5.80974 -2.00121 13.1626 -6.49269 -2.69158 13.8873 -6.3547 -1.7968 14.4144 -6.21558 -0.863647 14.7099 -6.27182 -0.259662 15.1109 -7.03757 -0.289103 15.9579 -6.51088 --0.415133 16.1376 -7.18242 --0.419349 17.1618 -7.14214 --1.10525 16.9006 -7.8289 --1.66516 16.1055 -7.74411 --2.0667 15.7719 -8.66119 --2.94657 15.8772 -8.28159 --3.21487 15.9315 -7.32682 --3.99887 16.2272 -6.86744 --4.52851 15.633 -6.25469 --4.44251 15.328 -7.19392 --4.22855 15.3672 -8.18677 --4.62213 15.1531 -9.07548 --3.88642 15.7396 -9.29181 --3.25961 16.4842 -9.47357 --3.5545 17.4455 -9.61166 --4.01084 17.8092 -8.80678 --4.46403 18.5802 -8.38168 --4.85587 17.6472 -8.38634 --5.28183 17.7818 -7.46286 --5.60067 17.4537 -6.49386 --4.8209 18.0863 -6.63749 --4.98311 18.4147 -5.69404 --5.28415 19.2468 -6.08955 --4.5794 19.1643 -6.78392 --4.42917 19.9329 -7.42815 --5.06808 20.2583 -8.18302 --4.69449 20.1681 -9.07598 --3.96771 20.4893 -8.56137 --3.65166 21.5439 -8.53391 --4.30005 21.4194 -9.29377 --3.44383 21.4643 -9.72771 --3.02155 20.5957 -9.51807 --2.84679 19.9663 -10.2751 --3.26211 19.0727 -10.2317 --3.05739 18.8914 -11.1916 --3.88404 18.4152 -11.2376 --4.90936 18.6182 -11.0904 --5.53993 19.0963 -10.4939 --6.5366 19.059 -10.6481 --6.80076 20.0625 -10.4798 --7.60172 19.8863 -9.79531 --8.43092 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-5.44413 31.8855 -6.64243 -5.77791 32.7257 -6.8361 -5.75212 33.4131 -6.08342 -6.18387 34.2823 -6.28149 -6.06789 35.2031 -5.83171 -5.56354 35.9154 -5.32974 -5.74727 35.9389 -4.38795 -5.78499 36.2546 -3.43191 -6.28111 36.4023 -2.60965 -7.0699 35.8113 -2.47836 -6.4694 34.9664 -2.70033 -6.997 34.4109 -2.05829 -6.03462 34.0154 -2.11893 -5.36945 34.4736 -2.81166 -4.90076 33.7402 -2.39679 -4.88937 32.7938 -2.01421 -4.04709 32.2986 -1.58988 -3.99244 31.9571 -2.52856 -3.18357 32.2247 -2.99085 -2.24532 32.7152 -2.84897 -1.25491 32.5811 -3.0498 -0.793518 33.4665 -3.05057 -0.03558027 32.8175 -2.73247 --0.837785 32.349 -2.38845 --1.4373 32.7327 -1.78645 --2.03614 31.9171 -1.55322 --2.64205 31.7399 -0.7156659 --2.36406 32.559 -0.3595359 --2.89143 33.0653 -0.9856779 --3.49647 33.6956 -1.43307 --4.00635 33.3102 -2.20197 --4.79921 32.6951 -2.15696 --4.26601 31.757 -2.15662 --3.44145 31.1484 -2.36106 --4.04371 30.4539 -2.69241 --4.98946 30.2386 -2.38614 --4.66825 30.6799 -1.58221 --3.88421 31.072 -1.00006 --3.73429 32.042 -0.6553929 --3.55747 31.6976 0.2217321 --3.07338 31.3927 1.01787 --2.65202 31.1353 1.92554 --3.29957 30.8531 2.61722 --4.11254 30.3284 2.30378 --4.11964 29.5557 2.9238 --4.94517 28.9952 3.19731 --5.24214 28.707 2.25672 --6.14416 28.6769 2.40584 --6.53914 29.3688 3.00292 --7.43784 29.3054 2.56336 --8.24169 28.6526 2.59794 --8.88821 29.1778 1.97046 --8.42479 30.0898 1.91363 --9.19729 30.3555 1.42448 --10.0964 30.4538 1.03751 --10.702 29.838 1.51218 --11.5917 29.5718 2.00446 --12.3678 28.976 2.08915 --13.128 29.5293 1.92096 --13.4164 29.415 0.9413711 --14.3768 29.7233 0.9179961 --15.0251 30.4365 0.7104011 --15.4782 31.2714 0.3161891 --15.0088 32.0131 0.6320801 --14.7495 31.9926 -0.3134299 --13.7501 31.9685 -0.5969969 --13.1513 31.3128 -0.9320179 --12.4397 30.6947 -0.4256129 --12.0249 30.6958 -1.40449 --11.8647 31.4803 -1.94959 --10.9002 31.478 -1.72169 --10.373 31.5295 -0.9139339 --9.7965 32.0939 -1.54774 --8.75692 31.9585 -1.19774 --7.77427 32.3404 -1.22765 --7.87702 33.1625 -1.84391 --7.16611 33.7385 -1.77668 --7.55527 34.6425 -1.7363 --6.76853 35.1712 -1.28314 --5.94382 35.3885 -0.8633469 --6.33886 35.5142 0.08145962 --7.02974 34.8142 -0.1394109 --7.60879 35.4437 0.3690931 --7.90159 36.3626 0.5828591 --8.00082 36.2182 1.60105 --8.9555 36.3684 1.83033 --8.65038 35.4533 2.12037 --8.65281 35.2336 1.09613 --9.05811 34.3651 1.27529 --9.38013 34.7124 0.4015691 --10.1681 34.6614 -0.03629528 --11.1581 34.6728 0.2770401 --10.5232 35.3808 0.4492561 --10.5128 35.8002 -0.4176029 --11.5195 36.0247 -0.3566409 --11.7164 35.6577 -1.28217 --12.2895 35.2112 -1.93386 --12.1598 34.969 -2.84266 --12.7899 35.2519 -3.57748 --13.6664 35.7889 -3.52062 --14.5986 35.6237 -3.62834 --14.549 36.4889 -4.08186 --13.5811 36.7464 -4.15018 --13.3111 36.4101 -5.08034 --13.8498 36.1271 -5.89633 --13.2452 36.8637 -6.23324 --12.3628 37.1122 -6.13566 --11.5113 36.5219 -6.33313 --10.7025 36.0134 -6.02406 --9.79561 36.0085 -6.27028 --9.26793 35.1676 -6.62764 --10.075 34.7026 -6.50401 --9.94211 33.8696 -5.93646 --9.39054 33.0792 -5.85284 --8.72588 32.4357 -5.61659 --9.24534 32.1388 -4.75888 --9.6295 31.4265 -5.3126 --10.483 31.2822 -5.8151 --9.93805 30.6359 -6.44165 --10.1612 29.9241 -5.80772 --9.59946 29.3771 -5.29024 --8.76407 29.6499 -5.66905 --9.07322 28.9045 -6.23688 --8.2435 28.3569 -6.68556 --7.34344 28.1158 -6.45939 --7.6192 27.7867 -5.5644 --6.72882 27.8812 -5.43861 --6.6068 26.9726 -5.2444 --5.77749 27.3196 -4.87182 --5.62143 26.6083 -5.51526 --4.91028 26.2641 -6.11898 --5.27422 26.5982 -7.00966 --5.12325 26.6151 -8.00203 --4.19758 26.7887 -7.66085 --3.34978 26.4552 -8.14885 --2.92657 27.1567 -7.55578 --2.93921 27.3615 -8.53039 --2.18222 26.8012 -8.79302 --1.36673 27.0627 -8.29153 --1.99763 27.6738 -7.87468 --1.30842 27.9974 -8.58431 --1.23887 28.9795 -8.25522 --0.403265 29.3763 -7.84262 --0.28253 29.0488 -6.91868 --0.642839 30.0442 -6.94809 --1.14596 30.5863 -6.40865 --0.586428 31.2946 -5.88146 --1.04519 31.9821 -5.40463 --0.221327 32.2531 -4.96117 -0.115777 32.9057 -5.64915 --0.779199 33.335 -5.6079 --0.718813 34.2161 -5.28741 --1.08568 35.1238 -5.38603 --0.944038 35.7175 -6.23396 --1.25636 34.7639 -6.41798 --2.01362 34.3918 -6.96988 --2.72462 33.8541 -7.40201 --3.2829 33.063 -7.47193 --4.01673 32.6415 -6.89943 --4.16528 32.92 -5.92928 --5.20726 33.0174 -5.85081 --5.57561 33.9062 -5.90624 --6.58718 33.7711 -5.81647 --6.1676 32.929 -5.9218 --6.1158 32.8305 -4.89903 --5.89646 32.0335 -5.51982 --5.15893 32.2793 -4.78035 --4.28304 31.887 -4.41032 --4.8279 32.0147 -3.58512 --5.12399 31.1103 -3.55506 --6.07002 30.8315 -3.73675 --5.61405 29.9114 -3.6375 --5.29811 29.027 -3.36657 --4.46187 28.5703 -3.56907 --3.53347 28.8199 -3.38953 --3.1563 28.0579 -2.8795 --3.03774 27.6528 -1.96877 --3.56876 26.8851 -1.62935 --3.84142 26.1854 -0.9115909 --3.23823 26.9089 -0.6148229 --2.29375 27.1068 -0.2153419 --2.28849 26.6519 0.7219641 --1.58742 27.4168 0.7723061 --2.07682 28.2219 0.7629331 --2.58421 28.6502 1.55457 --3.42861 28.965 2.01409 --3.88025 28.9584 1.13364 --4.25316 28.1812 0.6223221 --4.39479 27.1252 0.6810341 --3.46576 26.7763 0.4864701 --3.62229 26.5869 1.41911 --3.84727 25.8376 0.7606571 --3.33141 24.9088 0.6629501 --2.3871 24.7265 0.5470561 --1.8722 24.5808 -0.2684759 --2.33996 24.9482 -1.09996 --1.94896 25.2123 -1.94291 --1.34704 24.4567 -2.16147 --0.881582 24.1452 -1.32727 -0.05731957 24.5258 -1.37871 -0.01081447 24.5799 -0.3821189 -0.06028677 24.9415 0.5447481 -0.720344 24.3663 1.1336 -0.389512 24.1846 2.05443 --0.12885 23.7598 2.76759 --0.373567 24.5903 3.20918 --0.399037 24.3651 4.15771 --1.20352 24.9251 3.88259 --1.32044 25.9029 3.72326 --1.39141 25.942 4.75342 --2.38591 26.1606 4.58754 --3.11655 26.7577 4.75753 --3.68771 25.9718 4.57151 --4.28328 26.5728 4.05436 --4.95466 26.8151 3.45734 --5.41849 26.4222 2.69783 --6.40864 26.1944 2.77823 --6.98668 25.5684 3.33821 --6.57949 24.9885 4.06287 --5.6542 25.3081 3.84591 --6.05908 25.6954 4.69874 --5.98463 24.9077 5.4115 --6.0568 24.1348 6.04231 --6.95235 24.6339 6.1841 --6.73519 25.5102 6.513 --7.01314 26.2261 5.83519 --7.44436 26.3449 4.99031 --8.20531 26.1139 4.42455 --8.72787 25.6559 5.02419 --8.1653 24.843 5.0002 --8.41207 23.9066 4.97985 --8.67069 24.0019 3.99131 --7.70083 24.2352 3.81193 --7.94957 24.2787 2.83801 --7.72664 23.3035 2.89557 --6.84576 23.7231 2.64432 --5.94032 23.9818 2.31573 --5.78547 24.5767 3.05555 --5.98115 25.2986 2.38576 --6.92079 24.9546 2.38556 --7.57061 25.1444 1.64447 --6.95319 25.3672 0.8867401 --6.09321 25.6381 0.3708411 --5.3592 26.2191 0.5892371 --4.9325 25.4517 0.00815367 --5.42193 24.6363 0.1828431 --5.10492 23.6875 0.2053401 --5.32426 23.131 0.9929951 --4.83646 22.4216 1.5426 --4.02062 22.8576 1.84647 --3.74661 22.293 2.60514 --4.21102 21.7749 3.3157 --3.58229 21.0404 3.5106 --4.17664 20.2092 3.34811 --4.54572 20.4387 4.24323 --4.08404 21.2659 4.56684 --4.98129 21.7001 4.63108 --5.5415 21.7172 5.3966 --5.54169 22.6447 5.06409 --5.84643 23.5924 4.83574 --5.30939 23.4956 5.65634 --5.35936 23.4691 6.6542 --6.07607 23.7546 7.25969 --6.01784 24.5863 7.84923 --5.58553 25.344 8.39298 --5.98508 25.5364 9.21597 --6.84137 25.2178 8.83013 --6.69244 24.2341 8.80802 --5.88883 24.0697 9.41446 --5.84233 23.0663 9.49857 --5.50628 22.3773 8.96647 --4.88463 22.9386 8.37951 --4.68049 23.8953 8.0961 --4.44779 24.8714 8.01635 --4.60973 25.5314 7.29506 --5.10913 25.1421 6.47988 --4.46363 25.0403 5.71182 --3.85496 24.3095 5.4336 --3.5544 24.8744 6.29658 --2.98237 25.285 5.67092 --1.98425 25.1829 5.86711 --1.94154 25.4879 6.87341 --2.20494 25.7029 7.74889 --1.43238 25.1368 7.87075 --1.72595 24.5375 8.60984 --1.04091 23.951 8.15911 --0.374104 23.1673 8.44135 -0.200434 23.3861 9.22563 -0.625364 24.0235 8.62792 -1.565 23.7492 8.91318 -1.56927 24.1007 7.97938 -1.9009 24.066 7.07811 -2.47254 24.7348 7.59463 -2.8728 25.4289 6.93957 -3.72549 25.7873 7.23667 -3.49076 25.6963 8.19929 -3.11532 26.2848 8.95176 -3.48422 26.334 9.91602 -4.34196 26.3147 10.4414 -4.16966 25.3585 10.5833 -3.98052 24.4027 10.8783 -4.34375 23.4995 11.0523 -3.6548 23.3615 11.7932 -4.64356 23.2432 12.0813 -4.95101 23.3855 12.9588 -5.76779 23.6052 13.6099 -6.32103 24.303 13.1245 -7.19917 24.1669 13.5383 -8.07128 24.5421 13.0713 -8.6735 25.2829 13.1728 -8.41718 26.2274 13.037 -7.74779 26.9557 13.2952 -7.41915 27.5339 14.0005 -7.03155 27.5085 14.9136 -7.64374 26.8023 15.29 -7.02049 26.1281 15.6659 -7.7618 25.4399 15.6979 -7.09938 24.7524 16.0272 -6.88241 24.2998 15.246 -6.01043 24.2046 15.7749 -5.92909 23.9256 16.739 -4.98639 23.5744 16.5254 -4.32475 24.2407 16.1846 -4.32958 25.1432 16.6547 -5.18068 25.424 16.21 -5.30387 25.976 15.306 -5.74838 26.48 16.0816 -5.33377 27.4117 16.1127 -4.71565 27.5516 16.9351 -3.87749 27.568 16.3776 -3.46667 27.2388 15.4699 -2.62861 27.0347 15.9497 -2.12911 26.9227 15.0447 -2.19746 26.9446 14.0543 -1.76275 27.6755 13.4142 -0.858209 27.2628 13.3545 -0.798871 28.0823 12.8046 -0.165199 28.7795 12.4367 --0.601192 28.3972 12.8524 --1.36019 28.1195 12.3627 --2.1282 28.0332 11.7677 --2.39566 27.2658 11.045 --3.25478 27.3655 10.541 --4.09646 26.8483 11.0105 --3.84542 26.4754 10.1214 --3.17747 25.6991 9.88881 --2.79756 24.9397 10.4629 --2.80823 23.9541 10.4612 --2.41126 23.4329 11.2486 --2.72616 23.3711 12.2099 --3.57313 23.0941 12.6526 --4.57359 23.3179 12.7047 --4.4732 24.2715 12.9772 --5.35121 24.5551 13.4249 --5.36753 25.2542 14.2046 --4.64914 24.877 14.7575 --4.60197 23.8989 15.0149 --4.45984 23.3608 15.8749 --4.24253 22.3549 15.8295 --4.23686 21.7892 14.9984 --4.61953 21.1999 14.2812 --4.83951 20.4333 13.7433 --4.41586 21.2761 13.3969 --3.79156 20.4977 13.5373 --2.9538 20.8898 13.7505 --2.26467 21.4726 14.0725 --2.31232 22.5126 14.2164 --2.28534 23.3248 14.7459 --2.74748 23.4274 15.5834 --2.61819 24.3016 15.1136 --2.81689 24.9856 15.8709 --3.5793 25.5041 15.4177 --4.12039 25.6056 16.2359 --4.11598 25.4946 17.2301 --4.40204 25.6311 18.165 --5.17168 25.4593 17.6076 --5.49244 25.9859 16.7389 --5.01978 26.7189 17.1655 --4.94943 27.3594 16.4315 --4.46305 28.1638 16.8332 --4.56374 29.1023 16.9777 --3.80231 29.2941 17.6132 --3.1089 29.1271 16.8993 --2.54083 29.9196 16.9993 --1.59066 30.3134 17.0923 --1.1229 29.4637 17.2553 --1.14312 28.9605 18.2044 --1.30184 28.0762 17.768 --1.05529 28.1404 16.8585 --1.68432 28.2153 16.1193 --2.42842 28.3236 15.4337 --1.92905 29.1171 15.1302 --2.54604 28.7882 14.4 --2.0673 28.2568 13.6843 --2.60336 28.0729 12.8254 --3.12155 27.1834 12.7914 --2.35718 26.8774 12.2586 --2.43114 25.8504 12.3694 --1.63722 25.254 12.2677 --1.5684 24.5114 12.9763 --1.48359 23.6657 12.4284 --1.96742 23.1762 13.1371 --1.18358 22.794 13.6898 --0.507825 22.8599 14.4092 --0.05433643 23.5241 14.8403 -0.668893 22.958 15.1637 -1.50856 22.6407 15.5632 -1.028 21.8296 15.4829 -0.07321817 21.9168 15.2226 --0.65852 21.4606 14.9177 --1.61644 21.6846 15.0972 --1.8735 20.7882 15.4069 --1.46234 21.1457 16.3133 --2.32776 20.6292 16.3941 --2.75861 20.0501 15.7049 --3.16543 19.569 16.5029 --2.43822 19.6946 17.1356 --1.61724 19.1937 16.8644 --1.15335 18.9746 17.7189 --1.68777 18.6003 18.4684 --2.25573 17.9106 18.0308 --2.87305 17.1668 17.8954 --3.77453 17.5305 17.9836 --3.52465 18.4716 17.7732 --2.82061 18.5605 18.4642 --3.00986 19.4183 19.0047 --3.23499 20.3556 19.2438 --3.79123 20.7477 20.019 --3.80244 21.4727 20.7766 --2.94677 21.5422 21.2447 --2.64418 21.0888 22.0964 --3.57737 20.8015 22.0233 --4.01319 21.5928 22.3278 --3.43601 22.4478 22.217 --2.88411 22.9589 21.5848 --2.12563 23.2235 21.0188 --2.61697 24.0469 21.2506 --2.03738 24.8801 21.1534 --2.0287 25.2974 20.2898 --2.23007 24.7035 19.4541 --1.46051 24.8875 18.8351 --2.10912 24.0858 18.4674 --1.19084 23.8358 18.1737 --0.740076 23.3516 17.3989 --0.265618 22.9754 16.603 -0.605279 23.2541 16.6948 -1.11872 22.7831 17.3811 -1.91475 22.4608 16.8281 -2.86022 22.713 16.6807 -2.88863 23.6636 17.0036 -2.86322 24.1841 16.1518 -2.10197 24.0707 15.5295 -2.84132 24.1226 14.82 -3.52462 24.817 15.1271 -3.8884 24.8706 14.1975 -4.0354 25.799 14.7331 -4.08933 26.7577 14.6183 -4.68638 27.4735 14.1669 -4.95238 27.7266 13.2267 -5.77237 28.3535 13.2546 -5.95079 27.8683 12.4157 -5.70663 27.3071 11.6404 -6.31632 26.5029 11.3883 -5.93388 26.0987 10.5981 -6.52741 26.109 9.80137 -7.30859 25.9932 9.24034 -8.10113 25.4722 9.39725 -7.95904 24.9823 10.2077 -8.1429 24.0128 10.4877 -7.42868 24.4346 10.9488 -6.44971 24.3737 10.674 -6.89257 23.6778 10.1628 -6.27228 23.0026 9.79615 -6.02409 22.128 9.48066 -5.12978 22.4611 9.0305 -4.53577 21.6145 8.9449 -3.71109 21.0241 8.90119 -2.85057 21.2636 9.35446 -1.9413 20.7537 9.44108 -2.65522 20.3665 8.74518 -3.15351 19.5544 8.35806 -3.15054 20.2241 7.60034 -3.98942 19.7089 7.8961 -3.70201 18.891 7.40375 -3.6261 18.9236 6.43456 -4.16954 19.3119 5.66922 -4.1138 19.2312 4.64166 -4.97744 18.8078 4.50366 -5.23305 17.8891 4.36048 -4.52341 17.182 4.11835 -3.68574 17.7747 3.91331 -2.96962 17.1117 3.90105 -2.14822 16.9828 4.40229 -2.68032 16.1602 4.36198 -3.17917 15.2834 4.52826 -3.66863 15.1609 3.63661 -2.86535 15.2134 2.99398 -3.0322 14.5755 2.27037 -3.60448 15.0631 1.62054 -3.94464 15.7259 2.23522 -3.46124 16.5334 2.49204 -4.38066 16.9094 2.74684 -5.24202 17.4352 2.54948 -6.06459 18.0134 2.57911 -5.80759 18.3402 1.64035 -5.34395 18.3589 0.6857281 -4.70443 19.0692 1.06119 -3.84141 19.4112 0.5961561 -3.62905 20.3411 0.1899651 -2.79543 20.1032 0.7393601 -3.33326 20.7304 1.29807 -3.00398 20.3368 2.1975 -2.96129 19.9202 3.16747 -2.84788 18.972 2.88304 -3.87748 19.0423 2.68859 -4.39104 19.8519 2.29307 -4.3144 20.0069 3.32605 -5.0928 20.6129 3.44193 -5.72143 21.441 3.63143 -5.32545 22.1055 3.05773 -4.49515 21.694 2.74134 -3.86052 21.0872 3.11457 -3.98154 21.411 4.06191 -3.3495 22.0227 3.59418 -3.46253 23.0207 3.52452 -4.37022 23.3338 3.17152 -5.31206 23.4749 2.76176 -5.65437 24.3527 2.35673 -5.61541 25.211 1.8534 -4.88303 25.88 1.96793 -4.36757 26.3118 1.23545 -3.72583 25.9778 0.6072841 -3.69551 26.3701 -0.3369459 -3.66503 25.465 -0.7755199 -2.97724 25.9493 -1.39636 -2.8005 26.6879 -2.16618 -2.06061 27.0988 -1.66501 -1.39155 27.487 -1.03251 -1.15039 28.4291 -0.6387749 -0.8435 27.7264 -0.00639932 -0.124248 27.394 -0.6469309 -0.269962 27.5182 -1.58935 --0.499252 27.2253 -2.03533 --0.952158 28.0261 -1.94637 --1.44845 28.4741 -2.72132 --0.485889 28.8051 -2.57439 -0.497312 28.8501 -2.58795 -0.523447 28.7435 -1.54201 --0.250615 29.3583 -1.54753 --0.362953 30.3365 -1.44712 --1.09124 30.7275 -0.8671219 --1.17616 31.383 -0.1576239 --0.428744 32.0069 -0.4520039 -0.175879 32.7988 -0.2103159 -0.411969 32.9642 0.7638831 -1.24031 32.2633 0.8783661 -1.0915 32.3433 1.8541 -0.114211 32.594 2.12278 --0.557941 33.228 2.48707 --1.34849 33.807 2.51853 --2.30215 33.5235 2.20824 --3.17343 33.0944 2.12705 --3.20241 34.0361 2.39952 --2.82042 34.5035 3.27026 --3.52549 33.8527 3.51665 --4.19088 33.8782 2.85603 --4.21389 34.8432 2.50092 --4.19283 34.1982 1.74094 --4.9787 34.3679 1.2182 --5.81559 33.7637 1.03629 --6.2667 33.286 1.68496 --6.52858 32.4562 1.09322 --7.03132 32.3765 1.9672 --6.51764 31.8131 2.56158 --6.15298 32.2851 3.42521 --6.04543 33.2621 3.05697 --5.13561 32.9053 3.15449 --5.04502 31.9013 3.00551 --5.17065 31.1069 3.69411 --5.03831 31.595 4.62143 --4.60065 31.4296 5.47344 --5.07482 31.0482 6.33279 --5.27723 30.08 6.35773 --4.36464 29.857 6.07885 --3.6201 29.3621 5.54776 --4.18881 28.954 4.83172 --4.09797 28.0199 4.47954 --3.32376 28.3566 3.93839 --2.42124 28.0405 3.88556 --1.63586 27.5052 3.61714 --1.71052 27.8762 2.68082 --0.807552 28.2881 2.56586 -0.146168 27.7659 2.62488 -0.315976 27.7058 3.57063 -0.546676 28.6977 3.46387 -0.942399 29.4421 2.99156 -1.44555 29.3176 3.88401 -2.02803 28.7137 4.46746 -2.81691 28.1783 4.1128 -1.939 27.6026 3.9745 -2.0084 26.9151 4.7554 -2.85507 27.114 5.24292 -3.53069 26.7457 5.85298 -4.43976 26.4595 5.50072 -5.03002 26.9691 4.87841 -5.83226 27.5268 4.98194 -6.06497 26.6018 5.30864 -6.07821 25.5863 5.47849 -7.03218 25.8635 5.35358 -7.85524 25.478 4.96221 -7.93833 26.1519 4.31092 -8.05976 26.8523 3.55811 -7.16932 27.335 3.49088 -6.68866 26.548 3.79262 -6.03497 25.79 4.00531 -6.53799 24.8537 4.25053 -7.44608 24.4964 3.86831 -7.90794 23.7124 4.11227 -6.93982 23.5557 4.04694 -7.21409 23.1614 4.95705 -7.75108 23.4831 5.68514 -7.69645 24.2714 6.40987 -7.2628 24.1207 7.313 -7.7915 24.0239 8.2387 -7.92137 23.2921 8.91856 -8.7018 22.7722 8.54838 -9.4142 22.1653 8.89383 -9.98993 22.8994 8.54634 -10.2311 22.0809 7.97985 -9.68705 22.8198 7.45578 -9.43208 23.4581 6.67319 -9.0154 23.1411 5.85197 -8.7367 22.533 6.61283 -8.94235 21.7355 6.02411 -8.32218 21.1218 5.71764 -7.9984 20.2439 6.03976 -7.61732 19.4144 5.62769 -7.07591 20.0448 6.09147 -6.33706 20.055 6.73041 -6.23779 19.1795 6.37574 -6.644 18.3062 6.65948 -5.92493 17.6155 6.9209 -4.99878 17.1892 6.8662 -5.49832 16.3343 6.84893 -6.46704 16.2524 6.7578 -6.65443 15.3157 6.43804 -6.94987 14.6058 5.79635 -7.25246 14.3374 4.81704 -6.43946 14.3159 4.23301 -5.69776 14.4861 4.92904 -4.83117 14.0286 5.00911 -4.60102 14.8782 4.67228 -5.2536 15.4778 4.97607 -5.44443 15.3849 3.99959 -6.39721 15.7481 3.97795 -6.32565 16.6633 4.40128 -7.10864 16.4954 4.99718 -7.73829 15.8141 5.3851 -7.89235 15.3377 4.52398 -8.82293 15.7205 4.59278 -9.54464 15.3688 4.05746 -9.93949 16.18 3.59235 -9.93216 15.9381 2.67776 -9.51695 16.8997 2.63979 -9.57154 16.3981 1.72875 -10.0494 17.1965 1.58638 -9.90552 18.0199 1.00076 -9.47369 18.8973 1.18179 -8.97956 19.8343 1.1964 -8.10062 19.6543 1.13398 -7.16282 20.0385 1.17565 -7.36561 19.1382 0.6912251 -8.22572 18.7182 0.3346041 -8.37583 18.4203 -0.5777199 -9.29366 18.575 -0.9219399 -10.1558 19.1108 -1.00503 -10.9718 18.5908 -0.7414219 -11.839 18.9717 -1.22374 -11.813 18.0853 -1.74475 -12.6926 17.5528 -1.60841 -13.5673 17.974 -1.46877 -13.8896 17.055 -1.65871 -14.4863 17.3373 -2.45847 -15.0416 18.0931 -2.33568 -15.0886 19.1627 -2.46906 -14.1922 19.5877 -2.53466 -13.4493 19.2966 -3.19849 -12.8693 19.9763 -2.80448 -13.0035 19.7243 -1.75751 -13.1265 20.7596 -1.6247 -13.5319 20.8761 -2.545 -14.0577 21.7411 -2.47959 -13.9735 22.5302 -2.02284 -14.7602 22.7733 -1.6355 -15.3077 22.7644 -0.7915359 -14.7104 23.5165 -0.6102559 -14.7461 24.4654 -0.2253649 -15.5156 24.1524 -0.8457779 -15.8875 24.6468 -1.60022 -15.0957 24.7596 -2.13767 -15.6688 24.6762 -2.88658 -15.2828 23.9765 -3.52221 -14.9026 23.2374 -3.01179 -14.2653 23.9559 -3.09328 -13.4748 23.86 -3.7925 -13.698 23.0489 -3.30347 -13.1687 22.239 -3.09649 -12.1471 22.3622 -2.95932 -11.8776 22.2872 -1.98131 -12.8142 22.1295 -1.89842 -13.5338 21.8997 -1.21585 -12.7897 21.7684 -0.4922629 -12.8331 22.7191 -0.3845369 -12.064 23.2825 -0.4727759 -11.6605 23.1312 0.4048221 -10.6663 23.1177 0.5041871 -10.2976 22.368 1.08864 -10.8156 22.9242 1.78291 -9.86011 22.9564 2.12804 -9.11579 22.3868 2.27044 -9.73866 21.6166 2.1906 -9.03895 21.5064 1.44306 -9.11104 20.7772 2.2187 -8.16959 20.7845 1.86257 -7.25693 20.9523 1.97105 -7.49479 20.1615 2.50412 -6.6675 19.7595 2.94218 -7.44523 19.266 3.35371 -8.09009 19.6624 4.03115 -8.99787 19.3679 3.95897 -9.56443 19.0439 4.75228 -9.77773 20.0443 4.85438 -10.2252 19.9924 4.05925 -10.9278 20.6135 3.85418 -10.8884 21.4608 3.35956 -10.8905 22.1475 4.05423 -11.6369 22.6835 3.8726 -12.5065 23.2284 3.93356 -12.9074 24.0919 3.62875 -12.2898 23.6195 2.97591 -12.9739 24.2228 2.43682 -13.296 24.9067 1.7144 -13.7063 24.5194 0.8808131 -12.9687 25.1205 0.7368901 -13.3997 25.8815 1.30133 -12.5026 26.4082 1.21489 -12.1595 25.8564 0.4625661 -11.3058 26.1744 0.04738462 -11.393 25.7427 -0.8495979 -11.4948 26.4753 -1.49648 -11.0466 25.5953 -1.73607 -10.313 26.2032 -2.10052 -9.55026 26.1847 -2.82557 -10.1739 26.7848 -3.42565 -10.3036 27.6282 -2.82269 -10.5738 27.6168 -1.79384 -10.9596 28.5324 -1.70759 -11.8823 28.1082 -1.55468 -12.5793 28.6498 -2.02127 -12.0909 28.4438 -2.94297 -11.7802 29.2415 -2.45601 -11.5093 29.5716 -1.63041 -11.86 30.3115 -1.03471 -10.882 30.3722 -0.6646099 -11.0941 30.8713 -1.48064 -10.1562 30.6159 -1.45389 -10.0288 29.6845 -1.64582 -9.43697 28.8951 -1.36703 -8.70411 29.5388 -1.50718 -8.60923 28.6628 -1.8336 -8.63965 27.7323 -1.46517 -7.70001 27.5717 -1.0987 -7.93171 28.1278 -0.2918329 -8.7645 27.5607 -0.3492799 -8.13413 26.8321 -0.5675659 -8.73651 26.609 0.1254721 -9.80152 26.6885 0.2134651 -10.4825 27.2239 -0.2206109 -9.87381 27.8921 0.2725441 -9.70034 27.5793 1.12252 -10.2035 27.8465 1.94505 -11.1995 27.7466 1.88984 -11.8976 28.3401 1.37983 -12.5198 29.0406 1.36317 -12.0743 29.6168 2.058 -11.6254 28.8641 2.47217 -11.0617 28.3056 3.06338 -11.6332 27.4704 3.25714 -11.5097 27.5955 4.31084 -10.63 27.0631 4.39976 -10.2915 26.7331 5.2787 -10.0677 25.7388 5.27005 -9.70714 24.8326 4.93369 -10.6416 24.5426 4.69713 -11.4605 24.8821 5.17973 -12.2802 25.4007 5.20537 -13.0286 25.3773 4.58096 -13.1566 24.7474 5.28129 -14.1173 24.9275 5.03533 -14.7214 25.3904 5.70022 -14.2466 26.0913 5.25757 -13.7672 26.0341 6.15128 -14.3597 26.4129 6.8815 -15.2269 26.8476 6.57488 -15.3682 27.2773 5.62638 -14.5438 27.7074 5.26788 -14.3193 28.5152 5.82116 -13.8109 29.2049 6.38563 -12.8644 28.8642 6.35611 -13.1591 28.229 7.05233 -13.9023 28.0856 7.71693 -14.1861 27.5614 8.58243 -13.9154 27.0207 9.30329 -13.9259 26.0025 9.11698 -14.1483 25.067 8.81214 -13.7537 24.3278 9.23465 -14.1216 23.4014 9.00749 -13.2737 23.2876 9.54717 -13.5151 22.4751 10.0644 -13.8382 21.6018 9.62541 -12.9227 21.5995 9.36597 -12.0301 21.7599 8.91004 -12.2291 21.2901 8.05426 -12.572 20.3633 8.00513 -13.0628 21.0783 7.41 -14.0126 21.1563 7.73254 -14.2919 20.97 8.64386 -13.415 20.4478 8.58495 -13.2952 19.5879 8.96383 -12.4693 19.0328 8.68721 -13.0903 18.5734 8.03401 -12.9506 17.919 8.74074 -12.12 17.7348 9.16984 -11.8414 18.0225 10.1043 -12.0218 18.7977 10.7517 -11.8285 19.7742 10.5481 -10.9928 19.6024 9.95195 -10.4441 19.2762 9.17212 -10.7759 19.9358 8.59161 -11.2698 19.3038 8.06628 -11.3234 18.2995 7.70314 -10.9891 18.9738 7.05285 -10.0413 19.0973 6.66177 -9.66829 18.969 7.64173 -8.87224 19.4916 7.4387 -8.76947 18.5977 7.9625 -8.07874 17.9429 7.88849 -8.72658 17.3 7.4641 -8.23209 17.5377 6.63707 -8.92981 17.8059 5.99973 -9.92866 17.6524 5.67887 -10.5569 16.8682 5.57014 -9.89864 16.4349 6.13436 -10.0414 15.5497 6.51405 -10.326 14.7074 7.00137 -10.2128 14.4757 7.98707 -9.58468 14.601 8.68692 -8.91282 13.9138 9.01112 -8.34139 13.2336 8.5331 -8.38531 12.4778 9.16798 -8.56698 11.6018 8.83985 -9.17235 11.2874 9.56349 -9.19877 11.6839 10.5131 -9.4579 12.5944 10.9226 -9.51126 13.4039 10.3234 -9.01631 14.2553 10.5615 -9.48126 13.9665 11.4027 -9.9907 13.4047 12.0905 -10.5335 14.0641 11.4901 -10.9877 14.631 12.1282 -10.7426 15.5872 12.2359 -11.4896 16.1712 12.5715 -10.7428 16.6568 12.1994 -9.9389 16.2712 12.5418 -9.23641 16.9906 12.8142 -8.68317 17.6602 12.4408 -7.71939 17.8138 12.234 -6.94815 17.3088 11.9326 -6.85313 16.3408 12.25 -7.1339 15.6198 12.9225 -7.73208 14.8532 13.0971 -7.64984 14.2199 12.348 -7.91316 14.8583 11.6094 -7.58864 14.1329 11.0289 -7.24921 14.529 10.1812 -6.49775 13.8647 10.104 -6.1021 14.7548 9.84989 -5.86363 15.7955 9.92081 -5.33295 15.1337 10.4708 -5.05287 14.1849 10.3256 -5.04332 13.3062 10.7999 -5.88357 13.5527 11.2881 -5.67894 13.4935 12.238 -6.21834 14.1601 12.7957 -5.94364 15.1106 13.1262 -5.30485 15.8455 13.3233 -6.07451 16.5521 13.5171 -6.70263 16.8099 14.1856 -7.46941 17.4003 14.1068 -6.58957 17.7658 13.8366 -6.12165 18.2173 14.5516 -6.5684 19.0412 14.2204 -6.80946 19.9326 13.8528 -7.13011 19.3534 13.1374 -6.13108 19.7967 13.0076 -5.94824 18.7944 13.0541 -5.0322 18.4747 12.8288 -4.44314 18.9986 12.1544 -4.68025 19.374 11.2539 -4.02685 19.5066 10.5372 -4.34358 19.7113 9.63453 -5.10272 20.3516 9.50812 -5.83014 19.6744 9.64821 -6.12097 20.5987 9.23448 -6.94707 21.1215 9.46936 -7.68818 20.9827 8.82092 -7.39587 20.6619 7.8612 -7.60686 19.6542 7.80271 -7.10098 19.3929 8.6685 -7.07763 18.9319 9.51898 -6.86072 18.8547 10.531 -5.97621 18.485 10.912 -5.90961 17.8507 11.6996 -4.94925 17.6047 11.4864 -4.54355 16.8197 11.9638 -3.71558 17.1667 12.4514 -2.8484 16.6904 12.4375 -2.28598 15.8717 12.1233 -2.47512 14.9907 12.4697 -3.3235 14.9183 11.9683 -3.7266 14.0149 12.2479 -3.02164 14.3748 12.7991 -2.70476 14.5763 13.7605 -2.06232 14.0725 14.343 -1.33524 14.5079 14.874 -1.64119 13.6201 15.1898 -1.28575 12.9829 14.4963 -0.372357 12.7643 14.2414 --0.570488 12.6148 14.2662 --0.422134 12.9211 15.1253 --0.524936 13.4218 15.9762 --1.07107 14.0473 16.626 --1.26566 14.921 16.2158 --1.40561 14.349 15.3917 --2.19336 14.2975 14.7449 --2.56719 14.6074 13.8832 --1.95531 14.8507 13.1059 --1.36694 15.1412 13.9086 --0.641526 15.7056 13.6039 --0.873023 15.8419 14.5554 --0.454374 16.6788 14.8086 --1.4164 17.0106 14.9861 --2.42202 17.0497 14.9785 --1.92985 17.9276 15.2725 --2.04999 18.3293 14.3678 --2.33283 19.1777 13.8217 --2.57383 19.5828 12.9627 --2.77892 19.004 12.188 --3.49935 19.0076 11.5021 --4.02549 19.5486 12.0985 --3.61947 18.8565 12.7721 --3.27377 17.9121 12.9943 --4.25655 17.9446 13.207 --5.2569 17.8635 13.2426 --5.31713 17.4825 12.3166 --6.06317 16.9463 12.1725 --7.00794 16.7023 11.7645 --6.25482 16.5944 11.0425 --5.28032 16.5848 10.8488 --5.50864 17.3181 10.2282 --4.77742 16.9068 9.91409 --4.01633 16.9922 9.21362 --4.00912 17.9576 9.06942 --3.25047 17.9201 9.66235 --2.6161 17.2094 9.96054 --1.66218 16.9889 10.0959 --1.28099 16.0662 9.86135 --0.730376 16.0793 9.03248 --1.58434 15.8198 8.46087 --1.62905 16.7738 8.13273 --1.70814 17.344 7.35144 --0.828279 17.8123 7.1089 --0.625571 16.9351 7.57498 -0.03675137 17.0226 6.83019 -0.288142 16.1884 7.26564 -0.173755 16.6089 8.18156 -0.477385 17.0826 9.01805 -1.01355 16.337 9.37735 -1.72967 16.9936 9.40559 -1.76414 17.834 9.95674 -1.55818 18.6677 10.5338 -1.7114 19.5605 11.0641 -1.53824 20.6047 11.1336 -2.25493 20.7903 11.8565 -2.84436 19.958 12.1183 -2.31016 19.5112 12.8249 -1.69856 19.3125 12.0757 -1.46413 18.4521 12.5639 -0.539015 18.6657 12.7728 -0.641699 17.7516 12.2847 -0.762594 17.8221 13.2788 -0.893094 18.6316 13.9789 -0.248856 18.4498 14.7624 -0.349679 19.4293 14.8412 -0.03856737 19.1865 13.9043 --0.714265 19.354 13.2995 --0.550001 19.5633 12.347 --0.459589 18.6013 12.2051 --1.30096 18.1393 12.3625 --0.627967 18.3689 13.1389 --0.396334 17.337 13.2278 --0.699587 16.407 12.9011 -0.100275 16.2545 12.2175 --0.702126 15.6068 12.1808 --0.391756 14.9697 11.5222 --1.17852 14.5233 11.9328 --1.35382 13.5176 11.829 --1.90816 13.4548 10.984 --2.89993 13.258 10.9468 --2.51056 12.9016 10.0425 --2.90396 12.209 10.6579 --3.74698 11.7955 10.1721 --4.08969 12.7458 10.5025 --4.4644 12.3694 11.418 --4.24788 11.5032 11.7971 --3.71926 10.5928 11.9768 --4.0911 10.1578 12.7592 --4.50259 9.3186 12.5044 --3.5523 9.17693 12.0684 --2.91319 9.35675 12.8224 --2.81576 10.3449 12.7251 --3.16771 11.2965 12.7187 --2.24024 11.3368 13.0166 --1.27192 11.5832 12.9692 --0.849444 12.2718 12.3524 --0.642816 12.647 11.4286 --0.146849 12.1184 10.7166 -0.702474 12.1679 11.3533 -1.10476 11.3088 11.2607 -1.73562 11.6143 10.5653 -1.7681 12.624 10.7642 -2.03514 12.3118 9.84224 -2.9633 12.6074 10.1113 -2.67106 13.5922 10.1516 -1.831 13.8798 9.77869 -2.15671 13.8025 8.88815 -3.0379 14.2889 8.76921 -4.02038 14.1137 8.70705 -4.08634 14.8572 9.30209 -3.35664 15.4542 9.51111 -3.8894 16.3063 9.49597 -3.18246 16.2392 8.85902 -2.78192 16.6922 9.61597 -2.59334 17.3952 10.2974 -3.59087 17.6622 10.2543 -4.61264 17.6259 10.3181 -5.20812 17.6742 9.59419 -5.43794 16.9196 8.94688 -4.72046 17.4591 8.60737 -4.00994 17.4685 7.84092 -3.2647 17.5378 8.49736 -2.74716 18.3854 8.5677 -1.99862 18.79 7.97817 -1.5164 19.1932 7.23904 -0.624325 19.6568 7.51545 --0.06048783 19.5806 8.35444 --0.52539 20.4709 8.33128 --1.36677 21.0827 8.49806 --1.2512 22.0951 8.42742 --1.41451 22.4664 7.50865 --2.05723 21.9586 6.9184 --1.8983 20.9876 6.90132 --0.996995 21.2622 6.87722 --0.733533 21.9082 6.17622 --1.61291 21.8025 5.88257 --1.89453 20.9557 5.45389 --1.13375 20.3186 5.64063 --0.946787 19.3182 5.84295 --1.7866 19.3859 5.2993 --2.54299 20.0131 5.3037 --2.9938 20.498 6.07214 --3.71919 20.2434 5.49413 --3.9281 19.3279 5.9686 --4.19202 18.3431 6.09192 --5.02676 18.4131 5.56337 --5.16027 18.877 6.41773 --5.2888 18.1382 7.08718 --4.73672 18.7081 7.62508 --3.74544 18.6487 7.63749 --3.5871 19.6834 7.55872 --2.55659 19.6981 7.57298 --2.23199 19.2637 6.74297 --2.02805 18.3281 6.53404 --2.26304 17.4023 6.32353 --1.7874 16.6838 5.75903 --1.42245 15.8191 6.07022 --1.15527 15.2126 6.76944 --1.67334 14.3673 6.44217 --2.59624 14.6765 6.48107 --2.25319 14.9696 5.53179 --1.24346 15.0899 5.50036 --1.24152 14.3561 4.77137 --1.01712 13.6194 5.43449 --0.165073 13.4877 5.90748 --0.344089 12.9885 6.72692 -0.170122 12.6919 7.5525 -0.856537 12.6687 8.30853 -1.19168 13.4238 7.78978 -0.843016 13.8562 6.9856 -0.497063 14.6782 6.43598 -0.987224 14.2537 5.66626 -0.97415 15.1545 5.15463 -0.754054 14.9442 4.20441 -1.25312 14.4422 3.42775 -1.98992 13.9128 3.35292 -2.64772 13.9833 4.19103 -3.15463 13.5335 4.93587 -3.23733 12.7239 5.4081 -2.40366 12.1578 5.62925 -1.72917 12.8371 5.36006 -1.34361 12.0461 5.84586 -0.439896 11.8431 5.51642 -0.653859 11.4607 4.63538 --0.365478 11.5811 4.60041 --0.582618 12.5703 4.82899 --1.50038 12.6282 5.22958 --1.77765 12.8064 6.23654 --2.46151 12.3094 5.73303 --3.26406 12.9173 5.54064 --4.19563 13.2809 5.92031 --3.7498 14.1176 5.70755 --3.38601 15.0786 5.81031 --3.46643 16.0532 5.55687 --3.55266 15.9249 4.60491 --3.42449 15.4783 3.76771 --4.35322 15.1399 4.13377 --3.72416 14.5024 3.68028 --3.94446 14.05 2.78798 --4.46877 13.2378 2.43268 --5.07211 13.9186 2.00011 --4.70697 14.4417 1.24035 --3.75031 14.2793 1.3437 --3.75385 14.6448 0.3652931 --3.68044 14.0747 -0.3757729 --2.7763 14.2921 -0.08460558 --2.08005 14.9841 0.2148171 --1.16099 15.1793 -0.02616548 --0.914376 15.1192 0.9394001 --0.842282 16.0243 0.4220811 -0.06495947 15.7628 0.1862331 -0.441015 16.4712 -0.4377529 -0.380865 17.0878 -1.21726 -1.23863 17.4652 -1.51679 -1.67899 16.6344 -1.28902 -2.66465 16.4733 -1.32675 -2.78594 17.4195 -1.29102 -2.77903 17.8583 -0.3950459 -3.23536 17.2737 0.2824581 -2.89888 17.7271 1.0711 -2.1202 17.7307 1.65862 -1.50747 17.5527 0.9664801 -1.14867 16.6395 1.13757 -1.34209 16.1387 1.93622 -0.384462 15.9773 1.56542 --0.641332 16.0509 1.586 --0.675315 15.6496 2.5297 --1.25586 16.4816 2.71904 --0.25321 16.5734 2.86834 -0.12381 17.4354 2.56546 -0.02889827 18.2421 3.13185 --0.08362913 18.6968 2.36022 -0.460568 19.4027 1.94047 --0.176184 20.1338 1.8605 --0.005404535 21.0883 1.68407 --0.923716 20.9229 1.25333 --1.18397 20.28 0.5181501 --0.50181 19.5299 0.6296351 --1.13942 19.0193 0.03415492 --1.99437 18.7508 0.5891121 --1.67405 17.973 1.12654 --2.02125 17.742 2.02912 --2.78851 18.271 2.4401 --3.04128 17.3312 2.51895 --3.47363 16.5652 2.03891 --3.32641 15.6433 1.59156 --2.31402 15.8681 1.63882 --1.98204 16.0918 0.7037461 --2.32094 16.9963 0.7324481 --2.56964 17.6899 0.05118072 --3.46455 17.2733 0.1348021 --3.92358 16.9164 0.9495841 --3.68374 17.7302 1.41665 --4.15213 18.5586 1.29552 --3.94066 18.6875 2.23518 --3.70992 18.3973 3.16562 --4.42848 17.7327 3.04279 --4.42269 16.8093 2.5853 --4.6135 17.5477 1.95493 --5.48583 17.3385 1.48943 --5.56177 17.8833 2.32269 --6.25062 17.2807 2.75285 --6.04636 16.3377 3.06366 --5.99379 15.3661 2.67272 --5.25129 14.9935 2.20611 --5.11506 14.7025 3.13457 --5.94825 14.742 3.70721 --6.76718 14.5218 4.17508 --7.64833 14.286 3.91217 --8.48066 13.6841 4.13956 --8.71028 12.7621 3.98458 --8.63706 11.8824 4.10091 --9.30519 11.9795 4.791 --9.60779 12.0998 5.71001 --9.9182 12.9455 5.97602 --10.4378 12.0748 6.27581 --11.3385 12.3258 6.58796 --11.9591 12.1253 7.34451 --11.1922 11.5639 7.31083 --10.7892 12.0831 8.01671 --10.8355 12.4553 9.00503 --10.7723 13.4059 9.3979 --9.99219 12.7641 9.51741 --9.7969 13.5445 9.03142 --9.21419 14.055 9.70512 --8.52356 14.1249 9.11537 --8.77146 14.3335 8.03152 --8.30906 13.442 8.13381 --7.65795 12.9101 7.5233 --7.77102 12.0284 7.06002 --8.54402 12.2986 6.58778 --8.00956 13.0284 6.1516 --8.32556 13.9354 5.98031 --9.26822 14.2408 5.7195 --10.2079 13.7981 5.6056 --11.1499 13.5043 5.94127 --11.4798 14.4963 6.07898 --11.2424 15.3901 5.61624 --12.1883 15.2412 5.31857 --12.9426 15.3517 5.96643 --13.257 14.9004 6.79878 --13.7201 15.7343 6.96362 --14.4846 16.1115 6.4297 --14.1576 17.0949 6.35454 --14.4024 18.0921 6.46292 --15.066 18.1074 7.21868 --14.7815 18.9005 7.73993 --14.3657 19.5818 7.08913 --14.3808 19.8247 6.07255 --13.4988 19.9126 6.4124 --12.8453 20.5526 6.94732 --12.8238 19.9155 7.66816 --12.7426 19.5732 8.57616 --12.3106 20.4421 8.54757 --11.7231 21.1386 8.19128 --11.1314 21.8719 8.50927 --11.0786 21.5382 9.40812 --11.1045 22.226 10.171 --11.224 23.1621 10.6017 --11.4934 23.8042 9.84163 --10.4935 23.8568 9.82033 --10.7217 23.1408 9.1468 --11.2725 23.8095 8.65374 --11.672 24.6458 8.92554 --12.0286 24.3617 8.05158 --11.3882 25.0955 7.76713 --11.5551 25.1529 6.75539 --11.2307 24.7723 5.85754 --10.998 25.4796 5.07811 --11.0224 24.9294 4.28228 --10.8878 24.7804 3.27606 --11.73 25.1761 3.60869 --11.8049 26.0698 3.97484 --12.4826 26.6494 3.57317 --12.6851 25.9648 2.8803 --12.2619 26.7898 2.38118 --11.2916 27.1111 2.37654 --10.3008 27.161 2.05817 --9.42947 27.0509 2.56853 --9.22768 26.2152 2.1585 --9.96686 25.8072 2.71565 --9.81155 26.4315 3.56138 --10.8184 26.6037 3.69458 --10.1974 27.3207 3.8354 --10.8469 27.9044 4.44608 --11.2456 28.4248 5.15947 --11.8924 28.6839 4.44442 --11.161 29.2096 3.88545 --10.5821 29.2773 4.70696 --10.0537 28.6776 5.33458 --10.1136 27.7222 5.62623 --9.16808 27.7237 5.37345 --8.32391 27.3597 4.94792 --8.50325 26.9036 5.84446 --8.39876 27.2097 6.82726 --9.08623 26.692 7.22173 --8.93361 25.7721 7.62513 --9.80909 25.5841 8.00477 --9.50356 25.4566 8.96193 --10.2822 24.7968 8.72291 --9.41941 24.5431 9.22336 --8.65687 25.1673 9.10779 --8.64887 26.0797 8.69144 --8.40991 26.9931 8.92713 --8.4163 27.9153 8.70296 --9.22486 27.5475 8.17626 --9.62621 27.2897 9.06818 --10.2576 28.03 9.10986 --9.41572 28.4272 8.71245 --10.0344 29.2053 8.72285 --10.3824 29.761 8.01683 --9.98536 30.5008 7.31604 --10.3977 30.4182 6.39354 --9.63828 30.9024 5.99087 --9.14583 31.6435 6.53671 --8.88123 30.6531 6.53538 --8.6163 30.6703 7.5364 --8.32974 30.1851 8.31819 --7.72426 29.9617 9.05667 --7.78054 29.5889 9.92911 --8.72622 29.5672 10.2577 --9.40472 28.8636 9.97381 --8.8878 28.0066 10.1673 --8.63503 27.0435 10.3864 --8.23552 26.8562 11.2144 --8.30371 25.9597 10.8453 --7.49626 25.4387 10.9248 --7.64323 25.9456 11.7435 --6.67118 25.8329 11.7934 --6.22392 25.4922 12.6391 --6.68724 25.2604 13.5174 --6.53063 24.2547 13.5146 --6.50803 24.1951 14.5109 --6.35159 23.1884 14.5512 --6.64698 22.3832 14.9289 --5.87524 22.0155 14.386 --6.46311 21.3609 13.8934 --5.8008 20.653 13.7103 --5.95663 20.8194 14.7108 --5.78892 20.0562 15.2081 --6.79034 20.1367 15.4707 --6.56838 19.4126 16.158 --6.33411 19.7905 17.1093 --5.69806 20.4256 17.5693 --6.38729 20.025 18.1749 --6.82747 20.8672 17.7611 --7.75607 20.5323 18.0544 --7.77128 21.4468 17.7469 --7.98902 21.4098 16.7648 --7.94715 21.6949 15.8156 --8.84359 21.9206 15.5293 --8.25721 22.4538 14.8739 --8.66028 21.5561 14.633 --7.73426 21.1808 14.4599 --7.7267 21.2213 13.4928 --7.91768 20.387 13.0664 --7.15212 19.9307 13.4764 --6.9748 20.0812 12.5389 --6.85838 19.0735 12.4001 --6.373 19.4113 11.5983 --5.53408 19.4063 11.096 --5.58046 18.3944 11.0819 --6.57878 18.2776 11.0732 --6.7716 19.1791 10.6589 --6.9496 18.8242 9.71626 --7.85146 18.7582 9.30556 --8.06712 17.9619 9.82626 --9.09339 18.0908 9.58696 --9.05845 18.5796 8.72757 --9.6113 19.286 9.18257 --9.10444 20.1718 9.28276 --8.43095 20.6762 9.80312 --8.15731 21.4969 9.38439 --7.38779 21.7312 8.8319 --7.06982 20.9082 8.39547 --7.07745 20.6091 7.42619 --6.75878 20.2437 6.46491 --7.16854 19.5161 7.03336 --7.28399 19.2871 6.06526 --8.16095 19.6872 6.26839 --8.55798 18.9445 5.70717 --7.79387 18.6912 5.21884 --8.15762 17.9344 5.56196 --8.32685 17.8129 6.57243 --8.09152 17.7756 7.59261 --7.13533 17.4485 7.56962 --7.19984 16.5419 7.06124 --6.37244 16.7261 7.59603 --5.53516 16.7906 7.10694 --6.0836 16.8038 6.33158 --5.36871 16.253 5.86744 --4.64863 15.7612 5.40358 --4.40184 16.0482 6.3464 --3.38989 15.9972 6.59618 --2.45828 15.6984 6.87665 --2.70979 15.0941 7.63502 --2.65614 14.4068 8.30152 --3.29823 13.8992 7.73664 --4.13357 13.314 7.63234 --3.93549 13.254 8.62703 --4.27471 13.7032 9.47636 --4.36827 14.2682 8.62852 --4.286 15.2722 8.68175 --5.16707 15.0771 8.20588 --5.71445 14.243 7.98784 --6.54056 14.6811 8.31724 --7.09888 14.4876 7.51583 --7.15116 14.4101 6.51772 --6.19464 14.1804 6.25818 --6.6048 14.7068 5.57449 --6.61881 15.7001 5.72489 --6.85365 16.0628 4.80607 --7.35745 16.4124 5.56792 --8.29022 16.015 5.61004 --8.95671 15.8277 6.27251 --9.85121 16.2713 5.94911 --9.28472 17.1194 5.97091 --9.91582 17.2196 5.2101 --10.7076 17.4083 5.87625 --11.3668 18.1029 5.93351 --11.3316 17.7913 6.86248 --11.9532 17.0945 6.55653 --12.0157 16.1564 6.19636 --11.1582 16.0164 6.71534 --10.636 16.5423 7.39594 --10.0846 16.3599 8.21242 --10.1966 15.6697 8.85723 --10.6821 16.5589 9.09104 --10.2897 17.4765 8.91214 --10.3983 18.4758 8.82049 --11.0062 18.1958 9.56373 --11.3912 18.9653 10.012 --11.9633 19.3029 10.6606 --12.6825 19.9727 10.2453 --13.001 19.2707 10.8808 --13.2225 18.4832 11.4649 --13.7364 17.9652 10.7489 --13.491 18.1487 9.8152 --13.6688 18.3196 8.90111 --14.0924 19.2215 9.15673 --14.8303 18.6162 9.01769 --15.546 18.5869 9.68826 --15.189 19.5417 9.94389 --15.3261 20.3852 9.54826 --16.0816 20.8648 10.0648 --16.0719 20.7038 11.0051 --15.392 21.2836 11.4137 --15.0814 21.6424 12.2386 --14.2255 22.0773 12.0597 --14.3175 21.5717 11.2119 --14.35 22.5412 10.9471 --15.1716 22.8083 10.4862 --14.6032 23.4951 10.9884 --15.0184 23.7336 11.8908 --15.6177 24.4219 11.4799 --14.9831 25.1431 11.806 --14.6591 25.9902 12.29 --14.0069 26.0659 11.5154 --13.7821 25.7609 10.5684 --14.0382 26.1255 9.65701 --14.6192 25.7191 9.07794 --14.1662 26.5375 8.57947 --13.4996 26.5519 7.78394 --13.0565 27.2796 7.28131 --12.3376 27.8084 7.70364 --12.5647 27.8163 8.73361 --12.3268 28.7715 8.73811 --11.6648 28.0278 8.98065 --12.1483 28.281 9.87824 --12.5058 29.0296 10.4544 --12.2797 29.8363 9.84363 --11.3144 29.8429 9.83197 --11.1412 30.8539 9.70813 --10.7327 31.2912 10.501 --9.95005 30.9185 10.9683 --9.51922 31.812 11.215 --8.61395 31.7393 11.5796 --7.62069 32.0891 11.4878 --6.98543 32.8509 11.6546 --6.65956 33.0836 10.7357 --5.76803 32.9386 11.1103 --5.03468 32.5617 10.5058 --4.18745 33.1165 10.898 --3.44285 33.7988 10.6909 --3.24273 33.6595 9.70195 --2.30534 33.5947 9.52734 --2.41434 32.8554 8.77001 --2.52222 33.5038 8.00066 --2.94476 33.217 7.12054 --3.27383 33.2976 6.1558 --3.81845 33.8591 6.73014 --3.46499 34.464 5.985 --4.19114 33.8307 5.53504 --4.40603 34.6095 6.07078 --5.27736 35.0532 6.11532 --5.26815 36.0484 6.0582 --4.70028 35.713 6.85318 --4.9557 35.9791 7.79962 --4.55111 35.1734 8.14245 --4.47178 34.4408 8.73101 --4.82932 33.5637 8.8421 --5.57064 33.2414 8.33791 --5.35456 32.2679 8.23034 --5.09874 31.3946 8.68109 --4.39697 30.7347 9.09035 --4.03461 29.8492 9.21395 --4.62377 30.043 9.99314 --5.02053 29.2529 10.446 --5.28538 28.4704 9.85525 --4.76731 29.2107 9.33744 --4.55711 29.5407 8.32919 --4.92283 28.6502 8.25345 --4.38789 27.7592 8.24648 --3.92974 28.2239 8.98901 --3.074 27.7321 8.62432 --2.1566 28.3162 8.49676 --2.64666 29.1577 8.89111 --2.84533 30.0454 8.53329 --2.20925 30.7923 8.63508 --2.21372 31.0146 9.62304 --2.55124 30.0652 9.43756 --2.70216 29.3833 10.1943 --3.12436 28.6663 10.7847 --4.067 28.8361 10.7292 --4.73832 28.6901 11.388 --4.14375 29.3822 11.8856 --4.43699 29.6376 12.8162 --5.17753 29.1313 12.3363 --5.88799 28.8099 12.81 --6.58178 28.043 12.5943 --6.31946 27.6086 13.401 --7.02774 26.9316 13.6603 --6.77608 27.0635 14.6372 --7.75785 27.2986 14.5927 --8.57901 27.8709 14.4942 --8.75431 27.1342 13.8436 --8.90921 27.4392 12.8929 --8.45285 28.2449 13.2187 --8.97362 29.0072 12.9034 --9.44538 29.1884 11.971 --10.1764 28.5595 11.8837 --10.7553 29.4404 11.9314 --10.9765 29.6709 12.84 --11.9793 29.4459 13.1197 --11.708 28.6105 13.4334 --12.4655 27.9558 13.4221 --12.6194 27.0188 13.5918 --12.5193 26.5194 14.4168 --12.7919 25.659 13.9317 --12.0326 25.7529 13.1727 --11.8423 24.8606 12.8716 --11.6441 23.9478 12.5819 --10.7338 24.3655 12.5403 --10.8929 24.3589 13.4936 --10.8971 24.919 14.3146 --10.0419 24.6402 14.7477 --10.4208 23.869 15.1769 --10.1459 23.2333 15.9657 --10.1997 22.281 15.869 --10.9178 21.7459 15.419 --10.4627 20.9052 15.2484 --9.45757 20.6309 15.045 --10.2096 20.7305 14.4045 --9.67737 19.9426 14.0449 --9.44708 20.0456 13.0371 --10.1636 20.3439 12.3764 --9.93726 21.2046 11.9582 --10.878 21.294 12.2193 --11.0462 20.4784 11.6643 --11.4437 20.3958 10.7256 --10.6169 19.9642 10.3173 --10.1121 20.7638 10.7503 --9.43844 20.1096 11.04 --8.42068 19.9867 11.2016 --8.13712 21.0161 11.011 --8.64852 21.8369 11.3814 --7.80182 22.2698 11.1089 --7.31843 22.9664 11.5622 --7.02471 23.8627 11.2141 --6.93736 23.6424 10.2278 --7.16013 23.413 9.31045 --6.88097 22.9832 8.49811 --7.31563 22.9877 7.5938 --7.49454 23.9111 7.78464 --8.24513 24.4824 7.5042 --8.64645 23.6841 8.02038 --9.45013 23.46 7.49977 --10.1766 22.7506 7.52309 --10.0913 21.7704 7.92333 --9.44326 21.0654 8.15634 --9.00747 20.5215 7.4962 --9.9194 20.3362 6.96614 --9.46075 20.8893 6.29151 --8.59556 20.6725 5.76904 --7.62193 20.9777 6.01872 --7.54378 21.6425 6.71835 --7.8336 22.3778 5.99442 --8.7014 22.0745 5.51478 --9.10231 22.8232 6.14775 --9.59108 23.7135 6.13938 --10.2764 22.9355 6.10374 --9.81053 22.7523 5.29022 --10.2986 22.1687 4.5773 --9.61676 22.6684 4.04598 --8.79499 22.8737 3.48155 --8.47979 21.9083 3.5764 --7.53564 21.9349 3.84552 --7.92729 21.6249 4.65492 --8.8892 21.3891 4.48529 --9.15564 20.4375 4.74056 --9.25875 19.9003 3.86467 --8.89102 20.0785 2.95756 --8.54433 20.2421 2.02005 --8.91626 19.354 1.83075 --9.83942 19.2573 2.38232 --10.6488 18.8306 1.94635 --11.324 18.8496 1.17435 --11.8358 19.2555 1.87561 --12.6039 19.1611 1.34553 --13.5834 18.8576 1.55826 --14.2076 18.4108 2.28143 --13.9109 19.2972 2.75964 --14.7489 19.3971 3.11732 --14.9109 19.8329 4.03503 --14.7385 20.196 5.06777 --15.4177 20.8694 5.08697 --14.8295 21.5392 4.62584 --14.5365 22.1167 3.89493 --14.7519 22.6375 4.82695 --15.0782 23.5123 4.38845 --14.4927 23.6345 3.49799 --14.4519 22.7284 3.10642 --13.5399 23.0164 3.06224 --12.7164 23.5819 2.77078 --12.4721 22.9288 3.51393 --13.2704 22.6873 4.05963 --13.2012 22.4541 5.0679 --12.5861 21.7299 5.41543 --12.3906 21.3418 4.56663 --12.1357 20.356 4.59511 --11.2186 20.7629 4.20567 --10.5819 21.3839 3.69541 --9.91111 21.3597 2.97195 --9.89914 20.3967 2.96763 --10.5884 20.3676 2.19941 --11.2271 20.5709 1.40792 --11.1249 21.4148 0.9303571 --10.9337 21.6488 0.0077598 --10.4352 21.933 -0.7746409 --10.2809 22.7056 -0.1415739 --10.1535 23.7122 -0.04546008 --9.6787 24.3731 -0.6079469 --10.2933 24.2237 -1.37613 --10.1628 23.2727 -1.43883 --9.588 22.4226 -1.41399 --8.82102 22.019 -1.84663 --7.87165 22.244 -1.65591 --8.20335 21.5092 -1.02498 --8.71766 22.0299 -0.2738599 --7.91513 22.2563 0.3206021 --8.01555 23.2288 0.2909331 --7.06753 22.9125 0.3337921 --6.75596 22.4776 1.15229 --6.09146 21.6744 1.39407 --6.35746 21.1275 2.1671 --6.23289 20.491 1.45777 --6.72771 19.7569 1.06988 --6.40541 20.4255 0.4028791 --5.87898 19.5314 0.4553071 --4.95733 19.2612 0.1149081 --4.68673 19.715 -0.7375399 --4.34603 18.8122 -0.9937629 --4.73714 18.0992 -1.57013 --4.61418 18.2579 -2.5283 --3.73969 18.0592 -2.178 --3.1983 17.5276 -2.76107 --3.45876 16.8411 -2.0271 --3.53714 16 -1.46206 --3.28982 15.1484 -1.81019 --3.77343 14.8653 -2.61369 --4.69259 14.6342 -2.88733 --4.64522 15.4693 -2.29562 --4.71563 16.432 -2.3915 --5.26857 16.6096 -3.22651 --4.81864 16.1617 -4.04931 --4.00198 16.5182 -4.40629 --4.00945 16.5454 -5.46276 --3.174 16.1126 -5.60349 --2.2981 16.5207 -5.37245 --1.62959 16.0833 -4.78494 --2.005 16.5212 -4.00926 --1.41827 17.2526 -4.24463 --0.737663 17.9472 -4.42708 --0.707975 18.6644 -3.77633 --0.477404 17.8623 -3.28177 --0.491491 17.0307 -2.61163 --1.18405 16.4317 -2.32401 --0.87908 15.4797 -2.57836 --1.05936 15.4036 -1.59522 --1.74512 14.74 -2.07016 --2.28566 13.9364 -1.86564 --2.56563 13.7466 -2.84878 --1.59764 13.5062 -2.74119 --1.39335 13.434 -1.81093 --0.789178 13.9324 -1.23541 --0.630491 14.4744 -0.5363729 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--2.62854 -5.27466 2.42413 --2.31504 -6.05232 1.97806 --2.92725 -6.84625 2.09162 --2.49054 -7.03937 2.95113 --2.92687 -7.98405 3.16055 --3.66632 -7.73651 2.505 --3.21562 -8.07139 1.64681 --2.56948 -8.88732 1.5952 --2.90609 -8.53022 0.6664551 --3.6014 -7.85205 0.5155561 --4.09777 -8.37627 -0.1241289 --3.39339 -8.66398 -0.7305609 --2.85558 -9.48611 -0.4090389 --3.39205 -10.3435 -0.3048929 --3.84741 -10.2002 0.5347171 --3.83694 -10.4713 1.49354 --4.3124 -11.2275 1.89103 --3.62379 -11.5485 1.24503 --4.06218 -11.8028 0.4132911 --4.53541 -12.1938 -0.3112359 --5.22387 -12.3154 0.4226701 --5.90488 -12.9413 0.3303431 --5.98504 -12.5189 -0.5238559 --6.52169 -11.7291 -0.5247459 --6.0407 -10.9634 -0.4622349 --6.85452 -10.8095 0.01692222 --6.95415 -9.94634 0.5340851 --6.78644 -10.2546 1.47959 --7.11856 -10.9133 2.20646 --7.07923 -10.2242 2.91758 --6.48974 -9.6592 3.56758 --5.89954 -9.60204 2.79483 --5.42269 -9.76789 1.94793 --5.82685 -8.9612 1.55245 --6.78315 -8.98944 1.77369 --7.44912 -8.73456 1.12132 --7.33977 -7.75091 0.9030411 --6.83556 -6.87448 0.9853161 --7.83568 -6.79408 1.05395 --8.33363 -7.27487 0.2438741 --9.14178 -6.72569 0.4610531 --9.32293 -6.21423 1.28966 --9.95009 -6.33195 2.04751 --10.9632 -6.49091 1.73494 --10.6126 -7.40076 2.05154 --9.8087 -7.82985 2.54267 --9.58993 -7.71068 3.50286 --8.86256 -7.62766 2.83804 --8.31545 -8.19324 2.32049 --7.85709 -8.23699 3.24886 --7.54141 -7.32521 3.12105 --7.58713 -7.27306 2.1036 --8.33422 -6.61655 2.36262 --8.23622 -5.62875 2.38001 --8.92724 -5.26198 1.74788 --8.57077 -4.40053 2.05091 --7.68166 -4.82536 1.79214 --7.56074 -3.94514 1.2962 --7.02902 -4.63888 0.6917681 --6.89635 -5.60447 0.3935881 --6.93835 -6.37077 -0.2811859 --6.57045 -6.18362 -1.16533 --5.94403 -6.93639 -1.0336 --5.50206 -6.3275 -0.3962679 --5.81484 -6.80342 0.4559041 --5.1477 -6.71311 1.15813 --5.17986 -6.98153 2.13128 --5.47799 -6.99445 3.0306 --6.06193 -6.88907 3.82961 --5.7292 -7.81512 4.09145 --6.06185 -8.67253 4.5227 --5.32488 -9.30201 4.37926 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-0.3587009 --0.07822283 -3.23549 -1.05643 --0.428106 -2.37988 -0.7775749 --0.883838 -1.50207 -0.5620249 --1.18272 -2.24607 0.1411291 --0.722347 -2.18612 1.05283 -0.128696 -2.08644 0.5852701 -1.12233 -2.09671 0.6109281 -1.91318 -2.26381 0.07968072 -2.68129 -1.65855 0.3573331 -3.37601 -1.64886 1.00098 -2.63449 -1.91881 1.61951 -1.90728 -2.6326 1.63034 -2.24899 -3.23308 2.31808 -2.9137 -3.93897 2.41619 -3.0301 -3.53573 3.44249 -3.67235 -3.86698 4.08904 -3.48488 -4.50229 4.84306 -3.97706 -4.60086 5.79375 -4.06978 -5.5768 5.71723 -4.58661 -5.61048 6.62018 -4.09475 -5.0552 7.27425 -3.26925 -4.5776 6.95182 -2.39386 -4.4273 6.49079 -2.32123 -3.55287 6.79206 -1.63267 -3.11959 6.33452 -0.911761 -3.19061 7.10449 -0.07613857 -3.59656 6.74473 --0.136795 -2.57486 6.57032 --0.788555 -2.28166 7.15267 --0.584493 -1.46936 6.57502 --0.15887 -0.5883061 6.28814 -0.714452 -0.6004271 5.99473 -1.26103 -1.10396 6.72533 -0.357338 -1.15578 7.22655 --0.02966983 -0.2250141 7.28448 --0.180034 -0.04484897 8.26217 --0.711168 0.8334549 8.38534 --1.57076 0.5482409 8.72195 --1.16663 1.23719 9.34863 --1.99713 1.57378 8.8652 --2.5053 1.35477 8.01614 --2.93512 1.74288 7.19111 --3.37891 2.3733 6.57435 --3.67903 1.4562 6.20588 --3.66256 0.8233679 7.04884 --3.72016 1.17107 7.98768 --3.7146 1.85782 8.77204 --3.7232 2.35397 9.64058 --4.0995 3.2967 9.51425 --4.70535 3.60286 8.85224 --5.1693 2.99983 9.49489 --6.08956 3.05233 8.99466 --6.36721 3.97462 8.99291 --7.07708 4.19029 8.38901 --7.58076 4.4913 9.20248 --8.26433 4.16024 9.89639 --7.67349 4.55512 10.647 --8.05597 3.62925 10.7198 --7.9435 2.66495 11.1024 --7.58396 2.10884 10.3881 --7.79608 2.5195 9.52343 --7.82724 1.80054 8.87151 --8.66111 1.63352 8.38357 --9.07222 0.6767219 8.13744 --9.04338 -0.07914377 8.74978 --8.35766 -0.8584791 8.69146 --8.94506 -1.06356 7.89374 --8.25392 -0.4423921 7.50055 --8.06382 0.4155509 7.96232 --7.10606 0.2042439 7.84407 --6.31425 0.7975399 7.76879 --6.05446 1.74309 7.63503 --5.88319 1.3502 6.77837 --6.73816 1.09281 6.31818 --6.94238 0.6198309 5.42342 --7.76214 0.6800769 6.04483 --8.47298 0.8085199 5.22459 --9.01502 0.5352019 4.47289 --9.54604 0.2382199 5.29358 --8.80023 0.2170779 5.92721 --9.58948 0.4590359 6.37502 --10.5543 0.6497139 6.48332 --11.07 0.04291493 7.1491 --11.3052 -0.8343971 6.71035 --11.3939 -1.77962 6.97069 --11.9776 -2.4537 6.57936 --12.6991 -2.16566 7.24874 --13.1025 -2.59641 8.06675 --13.416 -1.74848 8.59796 --14.3265 -2.33733 8.5582 --14.9986 -1.57715 8.33084 --14.6866 -1.9283 7.43078 --15.6436 -2.31022 7.38312 --15.7321 -3.23239 7.6272 --14.9336 -3.24806 7.04557 --14.7495 -3.49552 7.99958 --15.1343 -3.90888 8.87761 --15.0341 -4.52608 9.69246 --14.1579 -4.5706 9.19657 --13.4306 -3.86419 8.91343 --12.6615 -3.45573 9.32579 --12.7748 -2.48016 8.95163 --11.8583 -2.23176 9.22924 --11.2258 -2.41529 9.93093 --12.1409 -2.283 10.2977 --12.7554 -1.4789 10.0736 --12.5042 -1.79145 11.0162 --13.1771 -2.50625 11.3292 --13.2945 -1.49843 11.5007 --13.8119 -1.28833 10.6254 --14.3558 -0.8961241 11.3476 --14.9573 -0.7719121 10.5391 --15.3671 -0.5158381 9.75632 --15.6554 0.4962639 9.71188 --16.4669 1.02757 9.69735 --16.9239 0.2878619 10.1884 --16.795 -0.5119051 10.833 --17.3233 -0.9286371 10.1169 --17.9003 -1.53496 9.59746 --18.8312 -1.53839 9.24783 --18.419 -2.41963 8.77454 --18.9629 -3.1781 8.42458 --18.3853 -3.57825 7.78315 --18.0551 -2.74294 7.45256 --17.3498 -2.17615 7.16022 --17.9443 -1.29666 7.13002 --17.8122 -1.16842 6.13755 --18.5356 -0.4191131 6.33706 --19.1599 -1.11058 5.94373 --19.6043 -0.3455701 5.54964 --19.753 -1.29959 5.1581 --20.0812 -0.5405311 4.59497 --20.9892 -0.1161791 4.72888 --20.5949 0.6532929 5.30865 --20.718 -0.1808591 5.82477 --21.3009 -0.9740661 5.85079 --20.4957 -1.54793 6.01556 --20.851 -1.83954 6.86934 --19.8886 -2.15355 6.953 --19.1618 -2.76549 7.18901 --19.5949 -3.17614 6.35648 --20.4163 -3.36997 5.7407 --20.7456 -2.74841 5.04995 --21.7135 -3.0382 4.87326 --22.0084 -3.79759 5.43515 --22.5455 -3.69963 6.21678 --21.5322 -3.55069 6.33498 --20.9944 -4.30631 5.91357 --21.6653 -5.02454 5.56417 --21.8906 -5.22584 4.6327 --22.236 -6.19439 4.60642 --22.136 -7.13678 4.37829 --22.5563 -7.68685 3.61776 --23.2376 -7.29286 3.00613 --22.8 -6.5743 3.37931 --23.443 -6.03809 3.91882 --23.79 -6.76359 4.49515 --23.8292 -7.61084 3.90571 --24.8033 -7.54284 3.94811 --25.0724 -6.64289 4.3289 --25.7831 -7.17918 4.80852 --25.0391 -7.57836 5.31641 --24.4711 -8.39308 5.50226 --24.7625 -8.5808 6.40293 --23.7002 -8.4737 6.38614 --23.6306 -7.47349 6.48781 --23.9674 -7.37908 7.43753 --24.8728 -7.60503 7.81357 --25.7772 -8.03633 7.47732 --26.7986 -8.21379 7.60739 --27.5229 -7.9706 7.0419 --27.8471 -8.89817 7.26341 --28.1121 -8.6893 8.21224 --28.9728 -9.02268 8.17426 --28.8008 -9.47214 7.25817 --28.8903 -10.3333 7.79188 --29.746 -10.5798 8.25109 --30.2959 -10.401 9.12726 --30.7124 -9.47618 8.9877 --30.8798 -8.49928 8.77141 --30.4961 -8.20407 7.89625 --30.9602 -7.89842 7.10152 --31.4638 -7.77651 6.30762 --31.6427 -8.74012 6.23402 --31.6774 -9.67418 5.91967 --31.0421 -10.2497 5.35899 --30.434 -9.95114 4.64196 --30.2946 -9.93402 3.684 --29.688 -9.6531 2.94686 --29.5911 -8.959 2.21303 --29.9523 -8.91761 1.21904 --29.1395 -9.26679 0.7553351 --28.503 -10.0408 0.5690901 --28.6741 -10.4062 1.53046 --27.7655 -10.5537 1.55209 --27.6485 -9.52329 1.54315 --26.8908 -9.45588 2.13679 --25.9656 -9.59319 2.21339 --24.9448 -9.70667 2.01664 --25.1802 -8.9631 1.35016 --24.5921 -9.64305 0.8507291 --24.3806 -8.67904 0.7143361 --23.5636 -8.75185 1.26997 --23.0839 -9.58895 0.8988761 --23.4821 -10.5274 0.7296581 --22.7368 -10.5616 1.41766 --23.604 -10.7885 1.85289 --23.9343 -11.7354 1.83459 --23.7885 -12.4241 2.53541 --23.0343 -12.3539 3.11046 --22.594 -11.5382 2.91653 --22.1069 -10.9557 3.73236 --22.6658 -10.1148 3.76703 --22.2654 -10.191 4.69965 --21.3227 -9.79043 4.83072 --21.4849 -8.89094 5.24785 --21.1539 -8.59825 4.32443 --22.0821 -8.75689 4.13776 --22.9614 -8.57513 4.54538 --23.5514 -8.69337 3.75768 --23.6217 -8.64355 2.69243 --22.5522 -8.49205 2.53009 --21.5255 -8.20206 2.42071 --20.8184 -7.44592 2.7268 --21.2732 -6.99189 1.93919 --20.5244 -6.55127 2.43428 --19.5055 -6.60945 2.38919 --19.6376 -6.25765 3.34364 --20.1163 -6.40019 4.20926 --20.0477 -6.18986 5.18335 --20.4173 -6.08217 6.08258 --20.1527 -6.84352 6.6312 --20.2438 -6.84642 7.62796 --20.1151 -6.02152 8.18266 --19.5463 -5.29809 7.79836 --18.5407 -5.2194 7.80755 --18.5422 -5.15157 8.78069 --17.6793 -5.34803 9.24246 --17.1312 -5.73615 8.47341 --16.5052 -6.51722 8.28069 --15.6275 -6.87766 8.45374 --14.859 -6.1837 8.17454 --14.3886 -6.80816 7.5019 --13.5538 -7.12615 7.12711 --12.9374 -7.98799 7.23576 --13.065 -8.48872 6.42189 --12.6729 -9.02608 5.55513 --12.6995 -9.95237 5.12177 --13.0213 -10.882 5.42496 --12.2789 -10.7597 6.13712 --11.5385 -10.4565 6.72089 --11.4599 -11.4333 6.58586 --10.9839 -12.0721 7.16727 --11.3923 -12.9527 6.85925 --10.4544 -13.2842 6.57464 --10.3448 -13.5834 7.55042 --9.36605 -13.4526 7.56272 --9.13512 -14.1902 6.88959 --9.05221 -14.9759 6.308 --8.09812 -14.8128 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12.8387 --7.93373 -5.52437 13.2511 --7.6288 -4.78464 12.5702 --7.95103 -3.83464 12.553 --8.6281 -3.30244 11.9897 --9.11928 -2.63023 12.503 --9.55589 -1.91505 11.8893 --9.88033 -2.28109 10.9434 --10.2263 -1.29291 11.0682 --10.3243 -0.3518891 10.6634 --9.46919 -0.7696521 10.7087 --8.77558 -1.07513 10.0204 --7.98919 -0.9010871 10.5287 --7.56678 -0.4289851 11.3262 --7.98073 -0.6038271 12.1817 --7.10857 -0.3790811 12.7083 --6.22826 -0.2657351 13.2311 --5.45704 -0.8869851 13.4521 --4.47777 -1.00322 13.1363 --3.68001 -0.9675711 12.5266 --3.75388 0.05887803 12.7101 --3.49299 -0.3281581 11.8339 --4.07029 -0.08476177 11.0325 --4.2986 0.8120999 10.6537 --3.46415 1.1876 11.1414 --3.08395 1.87231 11.7315 --2.13524 2.09825 11.8641 --2.38496 2.39053 10.9266 --1.49337 2.1048 10.5673 --0.521907 1.77636 10.6294 --0.435242 2.76544 10.984 --0.687999 3.58377 10.5102 --1.16898 3.73031 9.59166 --2.02277 3.14273 9.80519 --2.45887 4.10897 9.98994 --2.7961 3.77995 10.9186 --3.67594 3.44272 10.8472 --4.48219 3.4942 11.4632 --4.89968 3.08074 12.3513 --4.49068 3.37885 13.2037 --4.05352 4.25809 13.1394 --3.94307 4.81927 12.2588 --3.38518 3.99847 12.2677 --2.5382 4.46164 12.7445 --2.46159 4.16418 13.6911 --2.5648 4.80279 14.4812 --3.52272 5.00023 14.5712 --2.81483 5.35908 15.2352 --3.31535 4.79501 15.9251 --2.6123 5.24337 16.4454 --3.19615 5.70898 17.0755 --3.86599 6.38646 17.3141 --3.79796 6.18136 16.3679 --4.39236 6.84587 15.8972 --5.17015 7.29948 16.2787 --5.84197 7.54013 15.608 --6.01217 6.57423 15.5502 --5.51044 6.06141 14.8673 --4.58584 6.25247 14.6593 --4.66033 6.03996 13.6564 --3.89407 6.41103 13.034 --3.71748 6.22819 12.0787 --4.16699 6.91125 11.4762 --3.94628 7.89989 11.693 --3.28022 7.29523 12.0774 --2.72851 7.85606 11.43 --2.13459 8.50736 11.1061 --1.23353 8.36916 10.8326 --0.527177 7.71125 10.5514 --0.349383 7.03771 11.314 --0.314746 8.01542 11.5593 -0.591904 8.4892 11.5448 -1.4389 8.57948 12.0841 -1.33297 9.46995 12.5998 -0.851472 9.78219 13.4219 --0.177644 9.87428 13.7594 --0.427083 9.74756 12.7678 --1.3353 9.35121 12.9537 --1.70024 10.2721 12.9008 --2.0931 10.032 11.9578 --1.92929 10.1051 11.0302 --1.0527 10.528 11.2508 --0.334725 10.4059 10.5211 --1.09095 10.0234 10.0642 --1.60538 9.21796 9.96238 --2.62858 9.21152 9.82606 --3.43167 9.23115 10.4479 --3.22991 10.2541 9.99223 --3.55133 9.85172 9.11907 --3.54485 10.8632 8.95226 --3.89975 11.2833 8.09805 --4.76235 11.4185 7.70406 --4.62139 12.2467 7.08888 --4.67567 11.5898 6.34321 --5.3691 10.8657 6.38637 --4.44004 10.4611 6.55982 --3.45934 10.2287 6.61719 --4.04349 9.42249 6.44824 --4.55902 8.63555 6.92527 --4.01416 8.36923 7.70348 --3.05104 7.99184 7.63369 --2.13766 8.30584 7.60096 --1.81268 9.14375 7.17488 --1.66329 10.1056 6.95987 --1.76072 9.74184 6.03042 --1.44697 10.6545 5.80372 --1.02043 11.6261 5.86735 --0.347541 11.2177 6.4096 -0.258269 12.0513 6.59011 --0.10767 11.7881 7.49317 -0.893676 11.7674 7.55022 -1.09597 10.841 7.58973 -0.34784 10.6952 8.26225 --0.474442 10.0596 8.18613 --0.446257 10.8234 8.85446 -0.154289 10.0281 9.08933 -0.257695 9.22195 8.57897 -1.25171 8.9118 8.4777 -0.736533 8.53479 7.74322 --0.149708 7.99524 7.80566 -0.522899 7.33793 8.12932 --0.326996 6.97648 8.4417 -0.08116177 6.28844 9.07703 --0.747868 6.66108 9.4683 --0.839754 7.63454 9.22486 --1.432 7.43562 8.43939 --1.6246 6.57431 7.98528 --0.953214 6.94702 7.25577 --1.72726 6.72931 6.63524 --1.3209 7.16476 5.89604 --1.99405 6.87298 5.12553 --2.44381 7.57684 4.63766 --2.82326 8.04941 5.44157 --3.30461 7.44274 6.03957 --3.69629 7.23254 6.90383 --3.6088 6.39884 6.41614 --3.94607 6.23195 5.51548 --4.90221 6.48635 5.6415 --5.45531 5.95674 5.03023 --6.4002 6.10951 5.19897 --6.04406 6.91052 4.68128 --5.32295 6.76913 3.88619 --6.28906 7.06921 3.68998 --6.82914 6.31462 3.39299 --6.61596 5.37988 3.03909 --7.3079 5.00114 3.6307 --6.91151 4.66733 4.39263 --6.87273 4.92055 5.40103 --6.56384 4.03523 5.58065 --6.14801 3.77822 6.391 --5.98561 4.34983 7.15874 --5.6288 4.59255 8.10602 --4.8601 5.21066 7.89073 --4.40017 6.03088 7.67945 --4.23645 6.55095 8.54546 --3.32219 6.20531 8.3474 --2.68214 6.07936 9.12878 --1.97887 5.50561 8.65302 --1.87406 4.75613 9.31545 --1.14324 5.00448 9.9003 --0.869637 5.42802 10.693 --0.54364 4.58634 10.9918 --1.53977 4.4375 11.1283 --2.28043 4.73818 11.8244 --1.89965 5.63832 12.1339 --2.26837 6.41493 11.6423 --1.70387 6.92853 12.2248 --1.7907 6.53942 13.1453 --0.994715 6.15224 13.6917 --1.38114 5.87656 14.5962 --2.32418 6.08959 14.4726 --2.69008 6.98905 14.5035 --2.90216 7.89765 14.274 --2.82982 8.22728 13.3217 --3.81647 8.3475 13.2422 --4.20021 8.94536 14.0087 --4.38557 7.98575 14.2251 --4.55239 8.29604 15.1019 --5.39764 8.56019 14.6008 --6.27325 8.94769 14.9773 --6.80551 8.7503 15.8325 --7.79511 8.5195 15.943 --7.68748 8.87793 14.9678 --8.52514 9.41219 14.9546 --9.17728 10.1236 15.1858 --9.20804 11.125 15.0151 --9.84193 10.5516 14.4456 --10.2261 10.5041 13.596 --10.3534 9.55721 13.8659 --9.9089 8.75648 14.3288 --9.59659 8.13428 13.6277 --9.43179 7.7906 12.6733 --10.3678 7.58929 12.6974 --9.67188 6.79784 12.9465 --8.92323 6.65916 13.6417 --8.94491 5.74159 13.799 --9.81286 5.87387 14.1247 --10.7117 5.91548 14.5639 --11.0074 5.5899 15.412 --11.2619 4.91773 16.118 --11.2675 5.74598 16.7119 --12.2139 6.14628 16.5112 --13.081 5.63259 16.3911 --13.3993 5.0809 17.0905 --12.541 4.60097 16.955 --12.0568 3.94054 16.4125 --11.4901 3.49721 15.6613 --10.6168 3.13161 15.7515 --10.0492 3.79341 15.1847 --9.21478 4.00485 15.7191 --9.06616 3.04213 15.8331 --9.55061 2.22841 15.5237 --9.96275 1.34043 15.206 --9.81048 0.6915399 14.5041 --9.13119 0.06653543 14.8625 --8.66643 0.07178103 15.7017 --9.07906 0.8022029 16.2011 --8.47326 0.9682909 15.3753 --7.74446 1.61575 14.9932 --7.14814 0.7939719 15.1816 --7.13582 0.1740409 15.9863 --7.22022 0.5054089 16.8598 --6.64208 0.8622849 17.6311 --7.05831 1.46514 18.344 --6.30095 0.9823999 18.7832 --6.45359 0.1881929 19.3683 --6.27281 0.9946179 20.0133 --6.5212 1.80965 19.3878 --7.55521 1.56817 19.4224 --7.89385 2.07691 18.5435 --8.85226 2.27199 18.2555 --9.08515 1.44169 18.8415 --8.91947 0.4828319 19.1229 --8.08843 0.3127129 19.5711 --7.69407 -0.3244541 18.9996 --7.27086 -1.0763 19.3933 --7.05641 -1.41415 20.3437 --7.82329 -1.38555 20.9946 --7.29391 -0.9320491 21.7121 --6.67076 -0.7502901 22.4474 --7.23388 -0.5022371 23.3413 --7.50842 -0.5256911 24.3238 --7.63703 -1.50683 24.6253 --8.21939 -2.18865 24.2094 --8.22691 -1.62573 23.3819 --7.91253 -2.22182 22.6522 --7.09197 -2.15326 23.1464 --6.95474 -3.09519 22.8865 --6.93542 -4.02553 23.3071 --6.88006 -3.33281 24.0833 --6.67724 -4.02408 24.7692 --6.49662 -4.5802 25.5943 --5.73096 -3.98693 26.013 --6.50824 -3.2626 25.9869 --7.29116 -3.75803 25.8734 --8.03204 -3.52123 26.5657 --8.53601 -4.32659 26.5969 --9.4934 -4.52432 26.7511 --9.19591 -5.15098 27.5242 --10.2157 -5.26457 27.356 --10.4582 -5.29809 28.2956 --10.8022 -4.5565 28.9102 --10.8178 -3.76798 29.5732 --11.5312 -3.88711 28.966 --10.8459 -3.13255 28.7077 --10.1623 -2.41776 28.651 --10.9445 -2.42123 27.9418 --11.4935 -1.7409 28.4434 --10.972 -1.04424 28.9034 --10.1436 -1.47161 29.2654 --9.34568 -1.82636 29.7777 --9.81818 -1.92695 30.7014 --10.6304 -2.21054 31.225 --11.3369 -1.56574 31.297 --11.6165 -2.04865 32.0672 --12.0948 -2.94435 31.6494 --11.8791 -2.46847 30.7249 --12.1532 -3.45362 30.4995 --12.1272 -4.45112 30.8605 --11.7169 -5.24954 31.0187 --11.1793 -4.46529 30.7829 --10.5961 -4.06153 31.4418 --9.94057 -3.56386 30.9229 --9.26757 -3.70083 30.2425 --8.25234 -3.4932 29.9969 --7.68623 -3.01594 30.7236 --6.88053 -2.62972 30.397 --5.88347 -2.56345 30.715 --5.01156 -2.11087 30.8838 --4.48271 -2.97004 30.9932 --3.77305 -2.62339 31.5378 --3.71318 -1.65077 31.1442 --2.92682 -1.10004 30.9526 --2.33131 -0.3124831 31.2791 --1.64065 -1.12122 31.3048 --1.10939 -0.8661781 30.5027 --1.08712 -1.3632 29.586 --0.24091 -1.96752 29.4656 --0.429319 -1.75874 28.4853 --0.783835 -2.15648 27.5835 --1.6561 -1.98449 27.7426 --1.69679 -2.98727 27.9991 --2.37261 -3.03852 27.296 --3.2781 -2.8864 26.8666 --3.21352 -2.12205 26.2981 --2.59796 -2.40522 25.5345 --1.73365 -1.95194 25.5726 --1.64609 -1.32461 24.7223 --2.4568 -1.02371 25.3029 --2.96442 -0.2594071 24.6979 --3.57426 -1.04627 24.8369 --4.5425 -0.6538601 24.6278 --5.44121 -0.9810181 24.8567 --4.90843 -1.41591 25.6075 --5.12613 -2.3005 25.2039 --4.64385 -2.64852 24.3723 --3.78141 -2.57055 24.804 --2.86772 -2.90469 24.6501 --2.15604 -3.45435 24.1998 --2.47706 -4.2908 23.7343 --3.44741 -4.09293 23.946 --3.19349 -3.76077 23.0241 --3.52078 -3.38444 22.2145 --3.86066 -2.62264 21.8457 --2.85942 -2.8387 21.7735 --1.93879 -2.41375 21.9507 --1.77573 -2.28829 20.9488 --1.31199 -1.36995 21.123 --0.802421 -1.95324 20.4106 --1.1651 -2.52156 19.8437 --2.14068 -2.19427 19.8958 --2.75939 -2.60443 19.3321 --1.84206 -2.40191 18.8747 --1.06792 -2.75147 18.3181 --1.35313 -3.70872 18.6384 --1.15728 -4.24904 17.7849 --1.98613 -4.88198 17.531 --1.64816 -4.79613 18.4637 --2.18902 -5.08388 19.2484 --3.1157 -5.47209 19.1725 --4.00392 -4.94444 19.2225 --3.92378 -5.2015 18.2462 --3.69565 -4.67564 17.4142 --2.9967 -4.46789 16.7217 --2.6737 -5.38769 16.9716 --2.03776 -6.15211 16.7494 --2.70852 -6.51883 17.3921 --3.70212 -6.4088 17.2801 --3.4814 -7.10076 16.6073 --4.32392 -7.50704 16.9362 --4.31912 -8.30834 17.4777 --5.27928 -8.10106 17.7386 --6.30521 -8.41238 17.7195 --5.95601 -8.27572 16.8171 --5.59574 -8.43346 15.9225 --5.80591 -7.58254 15.4705 --6.24395 -7.00943 14.8071 --6.58093 -6.1752 14.4879 --7.33803 -6.63504 15.0727 --7.35287 -7.26471 15.9336 --6.83367 -6.39506 15.9244 --7.2978 -6.76241 16.7244 --6.5587 -7.35353 16.4628 --6.94321 -8.24447 16.1485 --6.72081 -9.07574 16.8284 --5.80016 -9.48924 16.6334 --5.35016 -10.2833 16.8487 --5.78981 -11.1168 17.0087 --6.62125 -11.2196 17.5397 --7.10156 -10.5272 17.1386 --7.37522 -9.71971 17.5889 --7.07531 -9.85534 18.529 --8.01196 -10.3285 18.4998 --7.98373 -9.61958 19.1575 --8.61213 -8.96609 18.6798 --8.84074 -9.12058 17.7213 --8.77405 -9.80681 16.8979 --9.13785 -10.3994 16.1503 --10.124 -10.6844 16.0407 --11.1375 -10.6023 15.86 --11.0375 -10.5126 16.8605 --10.6826 -10.8534 17.6821 --9.6329 -10.8626 17.7922 --9.67044 -11.1272 18.7127 --8.95365 -11.461 19.3005 --9.34314 -11.461 20.1984 --9.42022 -11.955 21.076 --8.77519 -12.586 20.6106 --7.95002 -12.7926 20.0492 --6.98403 -13.1237 19.986 --7.02688 -13.8101 20.6748 --6.83362 -13.3739 21.5413 --6.32111 -12.6212 21.8621 --6.54723 -12.4777 20.8939 --6.95839 -11.7282 21.4445 --7.1198 -10.8358 21.7547 --6.12733 -10.9464 21.9014 --5.76075 -10.9846 20.931 --5.48358 -10.2446 20.2315 --5.02342 -9.53439 20.7755 --4.94829 -8.84202 20.024 --4.22582 -9.02331 19.407 --3.91009 -8.51404 18.607 --3.06391 -8.56756 19.0534 --2.23907 -8.75966 18.5815 --2.32046 -8.74538 17.5747 --2.90261 -8.90824 16.7905 --3.11086 -8.56597 15.8316 --3.62599 -8.74579 14.9704 --4.2833 -9.40074 15.2515 --4.43787 -9.67338 14.2448 --3.83644 -9.95462 13.4035 --4.24018 -10.6613 12.8104 --3.59824 -10.0719 12.2166 --3.86213 -10.0443 11.2367 --3.60415 -9.27304 10.7547 --2.93779 -9.66163 10.1537 --2.56607 -8.95812 10.7162 --1.75285 -8.77549 11.3065 --1.25895 -9.53537 11.8097 --0.392311 -9.94437 11.5503 --1.02561 -9.9082 10.8417 --0.274919 -9.42106 10.3838 -0.149082 -8.57021 10.3815 --0.12514 -8.72708 11.2997 -0.605462 -8.06588 11.406 -0.486002 -7.64826 12.3685 -1.38987 -7.09402 12.6473 -1.54931 -6.83413 11.6812 -2.17167 -6.29376 12.2161 -1.8855 -5.35329 12.0156 -1.99903 -5.81926 11.1326 -1.04462 -5.6966 10.7749 -0.256095 -6.12228 10.2572 --0.310421 -5.59981 10.8494 -0.468424 -5.35838 11.451 -0.681269 -4.46656 11.0998 -1.65952 -4.35086 11.18 -2.24714 -3.75328 11.5912 -1.75759 -4.20899 12.1983 -1.06196 -3.58475 12.5059 -0.336286 -4.19673 12.4228 --0.03167633 -4.96928 12.9654 --0.452136 -4.30665 13.4969 --0.599502 -5.07432 14.0854 --0.08005263 -5.84849 14.1312 -0.790041 -5.27308 14.1979 -1.17571 -4.71181 14.9512 -2.02791 -4.73739 15.4269 -1.24608 -4.625 16.0875 -1.08559 -3.93566 16.8071 -1.64291 -3.45855 17.6014 -1.23463 -4.33852 18.0695 -1.13245 -5.03726 17.3642 -1.43692 -5.71395 18.0108 -0.862523 -6.35186 17.5004 --0.06090333 -6.71719 17.5568 --0.311585 -6.28907 16.6344 --0.563513 -7.0607 16.1976 --0.872112 -6.29358 15.6758 --0.46517 -5.48299 15.1916 --1.10867 -4.75024 15.0563 --2.01375 -4.35534 15.0505 --2.72631 -4.5263 14.348 --2.67638 -3.70669 13.6913 --3.00621 -2.82511 14.1227 --2.21063 -2.62621 14.6233 --2.45501 -1.96208 13.793 --2.84394 -2.46605 12.9868 --2.06715 -3.03915 12.738 --1.14589 -3.4519 13.0479 --1.19278 -3.18115 14.0265 --0.548949 -2.35636 14.2431 --0.358188 -1.93434 15.1926 --1.29288 -1.74581 15.5282 --1.79159 -1.70995 16.4533 --2.08949 -2.60781 16.2329 --1.36415 -3.0747 16.7165 --1.34129 -3.59945 15.9775 --0.493915 -3.33835 15.6348 -0.381722 -2.89778 15.4777 -1.34917 -2.73743 15.3064 -1.05328 -1.92416 15.6699 -0.53346 -1.45169 16.3717 -0.710963 -1.54428 17.2761 -0.485846 -1.12302 18.0722 --0.175816 -0.4101681 18.1205 -0.522107 0.01083293 17.5461 --0.183227 0.7050479 17.5736 --0.09816243 1.09841 16.5934 --0.882653 1.41526 16.1129 --1.76628 0.8978589 15.8006 --1.09268 0.1896959 15.6147 --1.79488 -0.3547611 15.0799 --2.33796 -0.1611101 15.8618 --2.5377 0.4531059 15.1295 --2.64039 0.4649719 14.1403 --3.35878 0.5101699 13.4452 --4.23745 0.9225439 13.3935 --4.76698 0.2835549 12.9055 --4.85113 0.3164519 11.8754 --5.6994 0.6042979 12.2902 --6.00093 0.8590669 11.3323 --6.06907 1.81673 11.0426 --6.67463 1.26325 10.5502 --7.31623 0.6363999 10.1247 --8.2455 0.5818589 10.0451 --8.88437 1.2162 9.51508 --9.31783 2.06746 9.70156 --10.1044 2.73036 9.48264 --10.5632 1.82053 9.39042 --10.2028 1.97337 10.2713 --10.4588 1.69637 11.171 --11.4505 1.95156 11.1066 --11.8244 1.40418 10.3259 --12.589 1.45814 10.9687 --12.5297 2.08772 11.7639 --11.951 2.76806 11.4434 --12.8439 2.75987 10.9884 --12.3644 3.57143 10.6289 --12.9402 3.75365 11.4237 --13.5825 4.27895 10.8917 --13.4086 5.13209 11.3238 --12.5889 5.65374 11.3923 --13.1343 6.1937 11.9381 --12.3227 6.84616 11.9491 --13.0663 7.43543 11.5406 --13.2373 7.57946 10.5686 --14.2485 7.47404 10.5257 --14.8986 7.86916 9.85107 --15.856 7.42691 9.71315 --15.8452 7.54053 8.6943 --15.307 7.45361 7.85508 --16.0107 6.72168 7.82421 --15.8389 6.17202 7.04386 --15.9353 5.25408 6.67924 --15.9432 4.48542 6.0295 --16.9013 4.3364 6.29861 --17.5701 3.64247 6.55703 --17.1462 2.85743 7.04756 --18.133 2.68737 6.87938 --18.899 2.95836 7.52941 --18.8691 2.11515 8.08872 --18.7004 1.16265 7.81354 --18.19 0.3010649 7.66665 --18.8371 -0.3056651 8.07971 --19.0493 0.2309129 8.91455 --18.576 1.13695 9.05767 --18.573 1.88912 9.68494 --19.3754 2.1555 9.16054 --19.979 2.71011 9.78031 --20.6344 3.49517 9.78648 --20.3889 3.43901 10.782 --19.6876 4.15156 10.9233 --19.9252 5.00812 11.3467 --19.6186 5.83298 10.7654 --20.1573 6.58012 10.42 --19.6918 7.44918 10.0712 --18.9742 7.49434 10.7154 --17.931 7.47347 10.6981 --17.8508 7.72414 9.71155 --18.5615 7.95478 9.04417 --17.7006 8.14471 8.60276 --16.6642 8.24952 8.57516 --15.9058 8.59178 7.9672 --15.3552 8.34372 8.81139 --14.6084 8.75239 9.40578 --14.2244 9.04614 8.52393 --14.4015 8.68682 7.60671 --14.1742 9.19992 6.79667 --13.8524 8.25601 6.62931 --14.5706 8.05865 5.96413 --14.5233 8.99312 5.55202 --14.4294 9.96627 5.46254 --13.4951 9.81921 5.64735 --12.8862 9.50485 6.41514 --11.9925 9.8182 6.76104 --11.5511 9.56146 7.63152 --10.8186 9.9835 8.23854 --10.2462 9.22586 8.64381 --9.88788 9.77025 9.37055 --9.62609 9.68278 10.3025 --8.90211 10.4222 10.4391 --8.32482 10.6296 9.70637 --7.59984 10.8031 10.3587 --6.84556 10.1265 10.431 --6.10837 10.5092 11.0591 --6.02022 11.3494 10.4642 --5.21203 11.5956 9.88522 --4.85507 10.8236 10.5581 --4.85994 9.84128 10.697 --4.39634 9.47594 9.91131 --4.33216 8.51271 9.80911 --5.20243 8.54133 9.31447 --6.03103 8.12546 8.9545 --5.85982 8.10103 7.91277 --5.51729 7.19683 8.01301 --6.10864 6.98984 7.24208 --6.86437 6.50129 7.44652 --7.56231 6.86398 6.87495 --6.99548 7.58646 6.56137 --7.11816 8.46963 6.94121 --6.50016 9.06276 7.42661 --6.51745 10.0346 7.34926 --7.27642 10.1134 8.01784 --7.70651 10.7867 7.33845 --8.00549 9.95435 6.96353 --8.21929 9.04247 7.24914 --8.68047 8.82474 8.15967 --7.85611 8.25914 8.08098 --8.23501 8.1751 9.05778 --7.53581 8.91789 8.90755 --7.33967 8.48725 9.74887 --7.14959 8.85293 10.7401 --8.0018 8.47298 10.7505 --8.61432 8.70168 9.96665 --9.26014 7.86009 9.78408 --9.90223 7.33489 10.3644 --9.65105 7.97972 11.0722 --8.8714 8.63809 11.07 --9.203 9.00601 11.8991 --9.80544 9.55419 12.3783 --9.28456 10.3352 12.8621 --9.69225 11.1767 12.5662 --9.03911 11.6404 12.0258 --8.69329 11.924 11.12 --8.96591 12.9182 11.1665 --8.10278 12.8059 10.5753 --7.99085 13.2565 9.77194 --7.08784 13.3365 9.38313 --7.22932 12.7954 8.49965 --8.07834 12.2391 8.59635 --9.00125 12.2408 9.02422 --9.87248 11.7442 9.12226 --10.2701 10.8446 9.13956 --10.6811 10.7863 10.0386 --10.4239 11.2996 10.8185 --11.3231 10.7404 10.8041 --12.1982 10.9808 11.2628 --11.992 11.624 10.6102 --12.9867 11.8279 10.4976 --13.1912 12.4494 9.83758 --12.8578 12.1833 8.91052 --11.9216 12.0799 9.1765 --11.9463 11.097 9.14009 --12.5984 10.4129 9.49229 --12.8375 10.0412 10.4131 --11.8179 9.98614 10.1741 --11.1639 9.65139 9.41039 --10.837 8.71439 9.36759 --11.1589 7.74809 9.0863 --12.1579 7.96713 9.22428 --11.8695 7.88005 8.28571 --11.1597 7.28984 7.79508 --10.5411 7.89865 7.35078 --10.1158 7.64266 8.29519 --9.97184 6.99227 9.01332 --9.06727 6.68901 9.32356 --8.5644 6.96219 10.1706 --8.5637 5.92967 10.1221 --8.46588 5.65961 11.0521 --8.98366 4.95696 10.5783 --9.79828 4.52449 10.297 --10.6292 4.92354 10.6273 --10.2768 5.75586 10.0816 --10.5825 5.43513 9.17456 --11.4547 4.97996 9.29558 --11.3104 4.03905 9.01654 --11.6262 4.48819 8.17471 --12.6485 4.31601 8.31302 --13.045 4.84579 7.59517 --13.3186 5.76796 7.78117 --13.9159 5.23765 8.4153 --14.5389 4.58841 8.88079 --15.0265 5.43951 8.83734 --14.5364 6.17146 8.338 --14.3918 6.21084 7.31039 --14.1634 6.36404 6.39368 --14.6739 5.73099 5.80543 --15.2847 5.14738 5.22985 --15.6926 4.34405 4.90062 --15.7585 5.0093 4.18366 --15.5031 4.01591 3.89373 --16.1272 3.77777 3.1988 --16.4634 2.82813 3.1113 --17.3157 3.01116 2.64126 --17.6723 3.86891 2.33719 --18.0409 3.3833 1.53222 --18.2165 2.88017 0.7361461 --17.7357 2.0963 0.2453051 --16.7372 1.83455 0.2045991 --16.913 2.81088 -0.1856809 --16.7582 3.12696 -1.1201 --15.9276 3.37958 -0.6253209 --15.6897 3.02213 0.2853951 --15.3035 2.07581 0.4431411 --14.3681 2.28554 0.1505561 --14.2132 1.65168 -0.6012719 --14.1456 0.6139589 -0.7033069 --14.9476 0.3851959 -0.2966519 --14.9304 0.9993829 0.4873221 --15.8009 1.01347 0.9975961 --14.9195 0.9405769 1.40845 --15.5823 0.9411189 2.21365 --15.9164 1.19222 3.20517 --15.5115 0.8742359 3.95977 --15.8877 1.40779 4.74973 --16.4428 1.36976 5.63769 --16.4298 0.5734729 6.16709 --16.184 -0.3402871 6.18573 --16.1932 0.1013339 5.26551 --16.7967 0.2425449 4.45964 --17.1429 -0.7417671 4.54086 --17.4037 -1.02883 3.61758 --17.492 -1.94334 3.24891 --17.9636 -2.31334 2.41669 --18.8062 -1.96075 2.70663 --19.677 -1.41924 2.57433 --18.8454 -0.8433801 2.72582 --19.542 -0.1429751 2.9508 --18.6644 0.1049059 3.41709 --17.8275 0.6973629 3.72347 --18.0774 1.67127 3.58641 --18.8037 1.66641 4.32622 --18.1919 1.99438 5.03676 --18.8035 1.28023 5.42442 --19.795 1.5297 5.50707 --20.4929 1.43578 6.11578 --21.1094 2.12254 5.77178 --21.7258 2.03652 6.58769 --21.1802 1.4012 7.0708 --20.7785 1.63918 7.92788 --20.3834 0.7471979 8.00737 --21.3151 0.3441479 7.92243 --20.9722 0.1772349 8.83804 --20.8551 0.8378309 9.57737 --21.7451 0.6685049 9.91822 --22.2344 1.00464 9.14864 --22.0374 1.98432 9.12114 --22.7204 2.14435 8.45576 --23.1886 2.2542 7.46494 --23.9576 1.70007 7.8585 --24.1455 2.59411 8.28077 --24.7304 2.15813 8.86213 --25.1769 2.2918 9.80419 --24.4549 1.85282 10.3922 --24.3285 2.69548 10.7831 --23.3499 2.51133 11.0813 --22.5664 3.10964 10.78 --22.3368 3.38533 9.87491 --23.2836 3.88289 9.82612 --24.1449 4.07483 9.38539 --24.9055 4.61902 8.98251 --25.5013 5.42584 8.98782 --25.631 5.19946 8.01619 --24.6605 4.86676 7.70353 --23.8525 4.31714 7.4083 --22.9661 4.24454 7.07742 --22.7094 4.43687 8.05281 --22.9206 4.94653 8.89688 --23.8284 4.93664 8.59372 --24.3819 5.7347 8.9128 --23.6262 6.18228 9.39338 --24.1193 6.98848 9.33498 --24.2053 7.94083 9.05715 --23.5087 7.46045 8.43986 --23.2834 8.42186 8.63737 --22.4341 8.89123 8.41329 --22.2178 9.82719 8.46512 --21.8106 9.43343 7.69509 --20.894 9.55573 7.30492 --20.0654 8.93305 7.34534 --19.265 9.2212 7.67301 --18.3816 9.44673 8.08812 --17.731 9.01057 7.45689 --17.0426 9.6192 7.17253 --17.8298 9.79194 6.55086 --17.7975 10.4472 7.3119 --17.5255 10.7146 8.25237 --17.5148 10.6378 9.17237 --18.0964 10.7002 9.99016 --18.3907 10.025 9.30533 --17.8138 9.57765 9.97503 --18.1396 8.75761 10.448 --19.0531 8.78066 10.2435 --20.0016 9.12187 10.0988 --20.9569 8.94695 10.1869 --21.2294 8.0352 9.98872 --21.2522 7.04759 10.3436 --21.9704 6.9235 9.67152 --21.424 6.12567 9.42417 --20.6913 5.48032 9.16043 --20.1316 6.24326 9.07872 --19.1846 5.76322 9.07801 --18.3793 6.30126 8.81004 --18.3877 6.48004 7.85202 --17.624 7.14808 7.66342 --17.3135 7.04684 8.60807 --16.791 6.77513 9.38353 --16.7177 5.82704 9.14941 --15.8721 5.61947 9.71921 --16.3782 5.68636 10.6139 --17.092 6.38617 10.4225 --17.5443 6.01977 11.3014 --17.4926 7.01393 11.5026 --16.7948 7.54734 11.9959 --16.1046 8.08924 11.4435 --15.7626 8.46777 12.2784 --15.451 9.34608 12.7352 --14.5988 8.9751 12.4451 --13.7541 9.33552 12.8393 --12.8093 9.43466 12.7085 --11.8455 9.60099 12.9044 --12.151 10.3416 13.5544 --12.6952 11.1258 13.6531 --13.3494 10.9226 12.9499 --14.1793 10.2769 12.8838 --14.9149 10.6537 13.535 --15.7255 11.0605 13.8447 --16.011 10.7479 14.704 --16.5302 10.193 15.3665 --16.7084 9.57036 14.6131 --16.3208 9.14181 13.7861 --16.183 9.93505 13.1251 --16.1441 9.83574 12.0746 --16.4508 10.7008 12.4501 --15.6069 11.0145 12.0189 --14.8987 11.5184 11.6545 --15.7185 12.006 11.3271 --15.938 11.8136 10.3686 --16.8683 12.104 10.5214 --16.8324 11.951 11.529 --17.5017 12.5844 11.9231 --17.2066 13.284 12.6174 --17.7894 13.3066 13.4123 --18.4096 13.2529 12.5747 --18.7857 12.799 11.7594 --19.4022 12.9778 11.0081 --19.256 13.0572 9.98591 --18.9843 13.9964 10.1475 --19.424 14.5778 10.7953 --18.6411 13.9838 11.1966 --17.8826 13.4844 10.7573 --17.4838 14.1388 10.0833 --17.8797 14.9957 9.87011 --18.4656 14.8126 9.0389 --17.708 14.89 8.34478 --17.0876 14.5853 7.58974 --16.9398 13.7786 6.90326 --17.7986 13.4707 6.46897 --17.984 14.0686 5.6947 --18.8587 13.7561 6.15374 --19.7151 13.525 6.58214 --20.549 13.998 6.78496 --20.128 14.6763 6.09772 --20.6034 14.3541 5.36744 --20.6517 14.9447 4.59836 --20.8325 13.989 4.30592 --20.6443 13.286 3.54381 --20.6099 12.2927 3.83175 --20.3392 11.3376 3.95222 --20.8127 11.4973 3.06679 --21.1908 10.5753 2.98861 --20.6391 10.3568 2.25131 --19.9263 10.1488 1.51188 --19.9415 9.25403 1.85054 --20.1778 8.32909 2.31379 --19.1781 8.5781 2.44287 --18.2118 8.89288 2.19981 --18.189 8.18421 1.54535 --17.2635 7.73017 1.58547 --16.2463 7.6142 1.91922 --15.5176 7.76538 2.56686 --15.3397 8.59926 3.15022 --15.8387 8.99711 2.40566 --16.4118 9.66885 2.10903 --17.1142 10.3377 2.45246 --17.3022 10.7597 3.34678 --16.5022 10.774 3.88684 --17.1771 10.3029 4.53561 --18.0962 9.89471 4.39263 --18.486 9.33381 5.04918 --18.5809 8.28918 5.03958 --19.5188 8.6987 4.76335 --19.4279 9.28357 5.59085 --20.2121 8.82827 6.06637 --20.379 9.78455 6.03393 --21.3931 10.0218 5.82224 --21.5361 9.80027 4.87176 --22.1762 8.96009 4.77926 --22.8106 8.64893 5.44921 --23.0546 7.9394 4.70827 --23.9556 8.14012 5.03945 --24.019 7.36455 4.30359 --23.5155 6.69216 4.80071 --22.5853 6.72563 5.16006 --22.0262 6.14553 5.73502 --22.3174 5.1675 5.73996 --22.7515 4.86146 4.85073 --23.1434 5.34025 4.09166 --22.1286 5.32383 4.17827 --22.1876 4.40554 3.74044 --22.8822 3.74534 3.47025 --23.4825 3.07868 3.14208 --22.6275 2.6008 3.21842 --21.7224 2.17732 3.08397 --21.5842 2.70189 2.29208 --22.165 1.92888 2.03428 --22.4924 1.50822 2.84415 --21.8621 1.0041 3.45336 --21.1759 0.2799409 3.28811 --21.0304 0.2124569 2.27987 --21.3837 1.16093 1.96968 --22.2112 0.5795699 1.80891 --23.0982 0.1978249 2.00713 --24.1497 0.3661199 1.93656 --23.6551 1.1789 2.34114 --24.555 1.43592 2.12021 --23.9178 2.04451 2.5067 --24.8894 2.4385 2.52078 --25.8899 2.73038 2.58456 --26.6693 2.16676 2.80186 --27.073 2.81954 2.13128 --26.9129 3.3228 2.99943 --27.3178 3.50801 3.92297 --27.2207 2.63251 4.37337 --26.229 2.35594 4.22659 --26.3975 2.64501 5.29685 --26.8708 3.21998 5.94523 --25.9895 3.55013 5.96744 --25.5536 3.71375 6.84865 --24.6839 4.2482 6.75215 --23.8419 3.83795 6.39327 --23.7753 2.98498 6.97288 --24.6835 2.61338 6.88265 --25.4888 2.26979 7.40431 --25.2094 1.36746 7.67867 --25.6337 0.4587559 7.83589 --26.1738 -0.2643041 7.44691 --26.661 -0.002927916 6.62758 --27.0067 -0.4739781 5.929 --26.4206 -1.19371 6.24662 --26.8951 -1.65527 5.47457 --27.2878 -2.57816 5.19238 --26.9049 -2.91502 4.4399 --27.5745 -3.65088 4.63716 --27.7888 -4.4724 5.2032 --27.622 -5.39409 5.63329 --27.3587 -6.17373 6.09738 --26.5949 -6.13382 6.70862 --25.913 -6.51277 7.31244 --25.8241 -5.54823 7.14249 --25.3221 -5.19484 7.95659 --24.8095 -4.78294 7.19599 --24.7227 -3.80322 7.55181 --25.1905 -2.95663 7.43491 --25.0433 -1.91334 7.35149 --25.1718 -1.71685 8.40801 --25.7352 -1.68866 9.12552 --26.7156 -1.52124 9.39455 --26.6334 -1.50479 8.44095 --27.3795 -1.96952 8.09198 --28.3869 -2.14528 8.23809 --28.9592 -2.93868 8.14789 --28.6778 -3.58252 7.4632 --28.6849 -4.54608 7.63074 --28.2698 -4.49694 8.54397 --28.7294 -5.39869 8.29093 --27.815 -5.46194 8.71017 --28.4464 -5.74467 9.44507 --28.5756 -6.39893 10.2765 --27.695 -6.56968 10.7968 --26.9222 -6.74896 10.2126 --26.0672 -6.18078 10.3836 --25.5458 -5.71525 11.1128 --26.3116 -5.00214 11.0959 --26.9211 -4.47307 10.5559 --27.8409 -4.66015 10.9436 --28.7333 -4.47199 10.3964 --29.6235 -4.09016 10.6213 --29.6489 -3.60498 11.4264 --29.2607 -4.07263 12.1852 --29.6919 -4.89626 12.5819 --29.5036 -5.93351 12.346 --29.5514 -5.89086 13.4324 --30.5406 -5.89542 13.4369 --30.6046 -6.88492 13.2592 --30.5874 -7.81331 12.8694 --29.8998 -7.59022 13.552 --29.5483 -7.04016 14.3898 --29.0501 -6.68898 15.1997 --28.6048 -6.07493 15.852 --27.9426 -5.2967 16.0139 --27.6255 -6.03937 16.5874 --26.932 -5.99301 15.8604 --26.2152 -6.50559 16.2546 --25.8946 -5.56365 16.1367 --26.1557 -4.94182 16.8582 --26.6813 -5.17347 17.6412 --26.3552 -4.87469 18.5749 --26.4466 -4.87485 19.5439 --26.426 -3.99058 20.1414 --25.3924 -3.78557 20.095 --25.737 -3.56701 19.1945 --26.4127 -2.88894 19.1771 --25.8383 -2.3688 19.9157 --25.6628 -1.96139 19.0106 --26.1634 -1.26354 19.3518 --25.7259 -0.9780581 18.467 --25.4726 -1.36614 17.549 --25.5181 -1.03141 16.6284 --26.0615 -1.18691 15.8425 --26.7691 -0.6453001 15.3685 --27.1294 0.3092749 15.3441 --26.175 0.1346859 15.0941 --25.9244 0.8306779 14.4312 --26.2439 1.76041 14.5625 --25.2909 1.88427 14.7343 --25.7226 2.79308 14.4321 --26.7024 3.07729 14.3015 --27.1107 2.78929 15.1246 --26.8287 3.42657 15.8962 --26.7458 3.89007 16.7561 --27.5244 3.34692 17.0329 --27.3048 2.7958 17.7646 --27.8155 2.04417 17.4256 --28.0311 1.24354 16.9189 --27.8608 0.3248159 17.381 --26.9659 0.6720039 17.1127 --26.0145 0.3812559 17.295 --25.4984 1.0873 17.8029 --25.9629 0.7850579 18.6848 --25.5012 1.66542 18.6498 --25.5098 1.96987 19.5741 --26.3406 2.40596 20.0832 --26.4778 3.08405 20.715 --27.3261 3.33753 21.1002 --27.6467 3.30042 20.1082 --28.6334 3.23709 20.3253 --28.9656 2.75438 19.5715 --28.6018 1.94368 19.0667 --28.5901 1.37771 19.8464 --29.3769 1.28387 20.4473 --29.9444 0.6443659 20.087 --30.5315 0.6079549 19.2905 --30.7536 1.37473 18.6587 --30.7115 0.5954319 18.0366 --31.032 0.2717729 17.1549 --30.585 1.18309 16.9244 --29.7137 1.3711 17.1544 --30.0091 1.18551 16.2038 --29.5971 1.66975 15.4238 --29.8192 1.83544 14.4535 --29.6197 1.14179 13.7434 --29.9036 0.3976679 13.2225 --30.6415 1.03978 13.1375 --30.4247 0.6434279 12.3539 --29.8227 0.9300449 11.5827 --29.6146 1.18524 10.6353 --29.2406 0.4148709 10.0241 --29.1917 -0.5860941 9.85622 --29.5733 -0.9123691 8.98424 --30.2338 -0.1837881 9.1785 --31.2422 -0.1645041 9.33978 --32.0625 0.2955899 9.09603 --32.3144 0.02087193 10.0355 --32.6589 0.05482133 11.0179 --33.5811 -0.2577951 10.9777 --33.5369 -1.20973 11.0289 --34.3822 -0.8621801 10.6339 --34.4271 -0.1483141 9.92666 --34.5935 -1.11388 9.75276 --35.5686 -0.7767251 9.61908 --35.9287 -0.7006961 10.5651 --36.0204 -1.07848 11.4621 --35.6144 -0.5265201 12.2236 --35.1228 0.2258789 12.5105 --34.6471 0.8125789 13.1486 --33.6877 1.10518 13.3468 --33.4504 0.3123529 12.8487 --32.9189 -0.1629371 12.1558 --32.3695 -0.8340281 12.6936 --31.9384 -1.2792 13.5926 --32.2016 -2.1487 13.0573 --31.8808 -3.05301 13.3475 --32.088 -3.34308 14.1983 --32.2819 -4.19825 14.6467 --32.2157 -4.9378 15.3663 --32.1769 -4.2263 16.0915 --31.4863 -4.78034 16.5957 --31.0919 -5.67472 16.9641 --31.7465 -6.39528 17.3529 --30.8769 -6.64758 17.8482 --30.3276 -7.45781 17.6335 --29.3745 -7.41106 17.2507 --28.7972 -7.77078 17.9453 --29.4418 -7.11485 18.2928 --29.2917 -6.61958 19.1649 --28.5758 -7.27643 19.1616 --28.0044 -8.10029 19.3007 --27.2758 -8.75037 19.2871 --26.6174 -8.04401 19.1936 --26.1801 -8.95255 19.39 --25.7653 -9.37365 18.6135 --25.1379 -9.1714 17.907 --25.1235 -8.42584 17.3577 --24.7928 -9.06175 16.7351 --24.9504 -10.0159 16.54 --24.8699 -9.77813 15.6412 --25.0956 -9.07198 14.9029 --24.8203 -9.88053 14.3753 --25.3639 -9.45066 13.6468 --25.7938 -10.3574 13.7914 --26.181 -9.60109 14.344 --26.6214 -9.08793 15.0733 --27.2731 -9.1365 15.8825 --26.8726 -8.31058 15.6607 --25.9779 -7.94232 15.4374 --25.2731 -7.62731 14.7613 --24.4756 -7.18516 14.487 --24.4357 -6.45831 13.8776 --25.2016 -6.7355 13.2178 --25.4334 -5.90063 12.588 --25.6407 -5.70514 13.643 --25.5877 -5.43469 14.5828 --25.3086 -4.56376 14.3085 --24.9828 -4.45121 13.3622 --25.5608 -3.85998 12.7932 --26.4282 -4.13316 12.5627 --26.5913 -3.22701 12.2309 --26.594 -2.57208 12.9443 --26.7012 -1.65764 13.3035 --26.5448 -0.9621601 12.4862 --26.318 -1.31883 11.5684 --25.9956 -1.33097 10.5858 --25.1867 -1.47943 11.1941 --24.4411 -1.30972 11.9535 --24.1108 -1.91808 11.2221 --24.7178 -2.5368 10.7569 --25.1267 -2.81965 11.5721 --24.5432 -3.39903 12.2095 --24.1356 -4.10669 11.6764 --23.3814 -4.69434 11.4393 --23.2924 -5.46786 10.8707 --23.0496 -5.89221 9.97981 --23.0862 -5.15294 9.27277 --22.5623 -5.65117 8.5702 --23.3728 -5.21873 8.18617 --23.0198 -4.37009 7.6553 --22.8381 -4.76251 6.71531 --22.4025 -5.6544 6.88766 --21.8221 -6.45513 7.243 --21.4399 -6.59555 8.18776 --22.1237 -7.14151 8.58826 --21.8435 -6.77451 9.50511 --21.2562 -7.56791 9.7564 --20.5894 -6.89216 9.59344 --20.3391 -6.22386 10.2844 --21.0593 -6.43292 10.9253 --20.9335 -5.79832 11.6809 --20.8546 -4.91165 11.3315 --21.1234 -4.60186 12.2539 --21.0476 -3.60482 11.9846 --22.0568 -3.72156 12.0656 --22.4229 -2.82583 11.736 --23.0751 -2.32674 12.3562 --23.0196 -1.62668 11.6531 --22.5608 -1.46798 10.7824 --21.6715 -1.09373 10.4522 --21.9586 -1.86487 9.92097 --22.1036 -1.50299 8.96405 --23.008 -1.81229 8.835 --23.7661 -2.40563 8.67985 --24.1793 -3.41455 8.76174 --23.5123 -3.5909 9.4388 --23.0986 -3.65306 10.3602 --22.4397 -3.07975 9.9437 --21.5916 -2.8296 9.34811 --20.6621 -3.15761 9.29913 --19.9371 -2.50022 9.01235 --20.0823 -2.05663 9.89497 --19.9478 -1.2457 9.36902 --20.3781 -0.3988081 9.59321 --20.669 -0.5058181 10.6278 --20.7362 -1.21023 11.3537 --20.9524 -1.95235 12.0299 --20.917 -2.31427 11.0806 --20.2164 -3.12942 11.0688 --19.333 -2.81914 10.6488 --18.3306 -2.4761 10.8219 --18.5234 -3.33856 11.3669 --18.0789 -4.18241 11.7876 --18.2974 -5.13544 11.6135 --18.9086 -5.65157 12.2542 --19.7744 -5.88956 12.7234 --20.214 -5.43267 13.4804 --21.1858 -5.07583 13.5286 --21.9615 -4.97327 14.2053 --21.2514 -4.36003 14.6096 --20.8825 -3.51733 14.24 --21.5032 -2.73668 14.1229 --21.3228 -1.75946 14.0414 --22.2305 -1.71753 14.0759 --22.1674 -0.7294791 14.37 --22.0211 -1.13287 15.2912 --22.3259 -0.1691421 15.1527 --22.0435 0.7877679 15.4526 --22.3099 1.59379 14.923 --22.9086 2.14088 15.5381 --23.4327 2.19119 14.7137 --22.7349 1.81394 14.0991 --22.6901 1.57563 13.0961 --23.4556 1.34372 12.395 --23.3723 1.18505 11.4991 --24.0724 0.5088469 11.8057 --25.0408 0.4713649 11.4617 --25.1557 -0.09699677 10.6388 --25.02 -0.1401261 9.68332 --25.6469 0.6376149 9.80482 --26.5643 0.4899109 9.95259 --26.7515 1.48182 10.0958 --26.9032 1.8316 9.17495 --26.5597 2.40939 8.51712 --26.8924 3.35555 8.42586 --27.7733 3.52738 8.79957 --28.3822 4.28917 9.00815 --28.6496 5.2499 8.82537 --29.6425 4.95198 8.8216 --30.4606 5.61892 8.98038 --30.1607 6.49139 9.39425 --30.4715 7.38861 9.15895 --29.4783 7.2489 9.21563 --29.839 7.62772 8.36497 --29.5285 8.60337 8.43811 --29.1279 8.85688 7.47968 --28.8618 8.38022 6.66563 --29.4202 7.62422 6.4091 --29.9015 7.98832 7.17886 --30.5979 8.20259 6.56177 --30.0707 8.87246 5.94509 --30.2015 9.1251 4.99271 --30.7867 8.36685 5.0261 --31.2618 7.47672 4.78821 --30.5924 6.9089 5.31942 --29.9046 7.19666 4.60303 --29.449 7.11285 3.73079 --28.5334 6.73935 3.78008 --27.6569 6.55922 3.17472 --27.3774 7.52569 2.93154 --27.5228 8.2953 3.62326 --27.6777 8.93256 4.31182 --27.1814 9.84019 4.38613 --27.0152 9.60859 3.44533 --26.3463 8.95344 3.11016 --25.6799 8.27405 2.90184 --25.7444 7.55789 3.56676 --26.3772 6.86647 3.51086 --26.3306 6.46957 2.56274 --26.0678 7.10853 1.85843 --25.3259 6.60063 1.42614 --24.674 6.87871 2.18589 --24.354 6.083 1.6884 --23.5238 5.64476 1.49169 --23.1774 6.50247 1.9926 --23.2332 5.91862 2.80852 --22.3693 5.68014 3.01948 --22.5636 6.50465 3.49103 --22.291 7.30925 2.90422 --21.6475 7.14927 3.67409 --21.0724 7.29506 2.86575 --20.8297 6.32276 2.94965 --20.4663 6.84285 3.74954 --20.0391 7.61978 3.45209 --19.2188 7.04228 3.30296 --18.7128 7.40049 2.52101 --19.2925 7.05546 1.86764 --20.017 7.28315 1.12108 --19.5185 6.9241 0.3487671 --19.3133 6.15189 0.9070231 --19.12 5.12737 0.8892201 --18.3041 5.34847 0.5083491 --17.6825 6.1404 0.2806821 --17.0173 6.88321 0.3004321 --16.0731 6.93146 0.3805461 --15.2503 6.97544 -0.09340078 --14.2809 7.28241 -0.1451879 --14.387 8.00765 -0.8039309 --13.7467 8.73298 -0.8390829 --13.9077 9.42991 -1.53027 --12.9481 9.31915 -1.16294 --12.7976 8.69424 -2.00782 --12.6919 7.82858 -1.48348 --11.8145 7.60694 -1.95208 --12.1959 7.58755 -2.93171 --12.2179 6.78221 -3.49398 --12.1477 5.75598 -3.39928 --11.5753 5.39412 -4.13109 --11.026 5.04966 -3.31778 --10.3764 4.99756 -2.62078 --9.99884 4.72605 -1.81986 --10.1489 4.85244 -0.8291499 --10.8322 5.5111 -0.5173629 --10.4136 6.04495 -1.2101 --10.8189 5.96071 -2.10283 --9.99905 6.37485 -2.52359 --10.2281 7.32643 -2.3023 --10.8462 8.05843 -2.0083 --10.4431 8.86394 -2.46212 --10.5238 9.85859 -2.67218 --10.573 10.2239 -3.58413 --11.1936 9.44463 -3.68638 --11.8969 8.8309 -4.03931 --11.5148 8.57704 -4.95341 --10.7034 8.39303 -4.4113 --11.1362 7.59297 -4.70944 --11.4201 6.65187 -5.10396 --11.5737 7.43668 -5.68176 --11.7163 7.71046 -6.58638 --11.9643 6.9971 -7.19448 --11.6017 6.08987 -7.32509 --12.0146 6.09939 -8.23126 --12.1436 5.76275 -9.24258 --11.2345 6.24773 -9.19245 --10.7806 6.60431 -9.98494 --10.7353 7.31581 -9.29093 --10.682 8.01087 -8.6196 --9.91061 8.16822 -9.17815 --9.4224 7.82109 -8.36584 --8.97017 8.65965 -8.0773 --9.17949 9.32574 -7.448 --9.41558 9.5921 -6.50229 --8.45853 9.65419 -6.22249 --8.21816 9.30679 -5.33379 --9.12762 9.82034 -5.30476 --8.9603 9.46731 -4.39415 --9.30718 9.92934 -3.55473 --9.07754 9.45559 -2.70166 --8.33858 8.83144 -2.84237 --8.99419 8.19712 -3.29516 --9.5087 7.95641 -4.12814 --10.0324 7.43393 -4.83318 --10.1041 6.72933 -5.50667 --9.72162 5.75797 -5.44711 --10.3026 5.33063 -6.06774 --10.9271 5.05992 -5.25096 --10.572 4.6707 -4.45718 --11.232 4.05549 -3.81071 --11.523 3.15866 -3.57359 --11.7099 3.48213 -2.64392 --12.6717 3.65958 -2.88172 --12.8725 4.47958 -2.30565 --12.4899 5.38334 -1.95287 --13.0053 5.73168 -1.09357 --13.9061 5.21626 -1.34658 --14.8517 5.19284 -0.9763229 --15.4197 5.8456 -0.5109169 --14.6106 6.31987 -0.8499519 --15.0447 6.24913 -1.72514 --15.4784 6.89131 -2.3545 --15.3086 7.83123 -2.7843 --15.6989 7.37366 -3.53719 --15.5233 6.48981 -3.96339 --14.9225 6.60173 -4.74889 --13.9844 6.616 -4.59388 --13.1216 6.86571 -5.13909 --13.4635 7.81867 -5.1507 --13.3419 7.40184 -4.31827 --13.4263 6.67262 -3.61472 --13.4004 5.62871 -3.86149 --14.1281 5.40602 -4.4228 --14.1154 4.8013 -5.19037 --15.0817 4.84439 -5.41049 --15.2717 5.73521 -5.79179 --16.1499 6.05564 -6.16595 --16.4682 7.04597 -6.32428 --16.9302 7.60502 -5.6828 --16.7302 8.48559 -5.46507 --16.6885 9.4595 -5.64372 --17.6839 9.73689 -5.42704 --18.5986 9.95378 -5.85043 --19.0719 9.57111 -5.00026 --18.8877 9.83801 -4.0256 --19.513 10.6138 -3.80188 --20.5051 10.6743 -4.01591 --21.1561 9.86307 -4.00896 --21.1519 8.81741 -3.94878 --20.2235 9.21195 -3.89795 --19.3659 8.88726 -3.47903 --18.8006 8.23273 -4.00827 --19.3687 7.9456 -4.731 --19.2728 6.95202 -4.7615 --19.5983 6.10917 -4.32602 --20.2171 5.8745 -5.006 --19.6539 5.08108 -4.9063 --18.9857 4.38213 -5.23773 --18.1075 4.75558 -4.92255 --18.4641 4.84977 -3.98064 --18.6762 3.87172 -3.79692 --18.6936 3.19802 -3.04861 --19.5227 3.79903 -2.98037 --19.5678 4.41394 -3.80523 --20.3094 4.35352 -4.41732 --20.0781 3.53678 -4.98257 --19.6286 2.67122 -5.3583 --19.1439 2.1681 -4.5849 --18.2724 1.59576 -4.7822 --18.6027 1.32736 -3.92941 --19.1592 1.24493 -3.06267 --19.3896 0.3918949 -3.52466 --20.197 -0.1223351 -3.90723 --20.7291 0.3309289 -4.60034 --19.8374 0.4542819 -5.07212 --19.8426 -0.5311451 -4.83943 --20.8073 -0.7432431 -5.10712 --20.8311 -0.1517291 -5.91389 --21.7451 -0.5019971 -6.32989 --21.5395 -1.47848 -6.30417 --22.46 -1.31902 -5.96875 --23.3597 -1.07899 -6.26087 --23.5589 -1.99185 -6.35131 --23.8154 -2.08836 -5.43432 --23.0947 -2.77464 -5.67373 --22.1498 -2.45761 -5.83004 --21.2261 -2.9042 -5.63276 --20.3115 -2.98593 -5.85292 --20.3545 -3.7125 -6.56958 --19.452 -3.26868 -6.45938 --18.6563 -2.81125 -6.20628 --18.7165 -1.89256 -6.66738 --17.9805 -1.21646 -6.75457 --17.4952 -0.3717351 -6.9934 --18.1942 0.2106499 -7.45817 --18.8957 0.8307839 -7.09259 --18.2028 1.30242 -7.58214 --18.3339 2.14608 -7.11048 --17.9077 1.32662 -6.60519 --17.3929 2.21233 -6.65665 --17.2748 2.77727 -7.44567 --16.9876 3.53021 -8.02394 --16.1106 3.72551 -7.73011 --15.5881 4.04524 -8.519 --15.7128 4.76379 -9.20817 --15.4165 5.51476 -8.63714 --15.5077 5.88234 -7.73269 --16.407 5.60722 -8.10002 --17.2045 5.95662 -7.62466 --17.9496 6.11831 -8.29189 --18.6815 5.41541 -8.49745 --19.2042 5.66753 -7.74727 --19.7477 4.95403 -7.50318 --19.8178 4.41262 -8.25808 --20.0241 3.80419 -9.03675 --20.4819 4.63743 -9.00464 --19.9207 5.45914 -9.25423 --19.7921 6.37978 -8.85907 --20.3507 7.14918 -8.73126 --20.3127 8.10657 -8.52184 --21.1233 8.20438 -7.89168 --20.8153 8.87648 -7.21366 --20.4778 7.99613 -6.94637 --20.4482 7.49316 -6.10296 --21.058 7.89083 -5.44367 --21.5354 8.44194 -6.14296 --22.4881 8.47635 -5.92487 --22.7136 9.20825 -6.58032 --23.0945 9.95473 -7.12956 --23.7045 9.14438 -7.23641 --23.6321 9.31128 -8.29303 --24.4334 9.87863 -8.43637 --24.3875 10.4852 -7.62894 --24.805 11.1656 -8.1772 --25.7983 11.3854 -8.00778 --25.4015 12.2749 -8.1789 --24.8728 12.1863 -9.04184 --25.174 12.6379 -9.863 --25.929 12.1036 -10.3058 --26.6911 11.4667 -10.2268 --26.2995 10.5914 -10.5764 --25.9527 10.5517 -9.60666 --25.0238 10.7722 -9.78144 --24.5026 10.6294 -10.6642 --24.907 11.2179 -11.3722 --24.8136 12.1902 -11.2656 --24.318 12.8448 -10.7686 --23.2926 12.9205 -10.7046 --23.5386 12.5011 -9.85447 --23.3961 11.6934 -10.4083 --22.5949 11.7602 -9.75761 --23.3465 11.1792 -9.39475 --22.6368 10.4139 -9.17901 --23.0775 9.5903 -9.40562 --22.3863 9.23677 -8.76261 --22.084 8.27614 -8.83622 --21.3969 8.96469 -9.25081 --20.4875 9.30637 -9.28358 --19.8938 9.44747 -10.0615 --18.9414 9.34533 -9.6246 --18.4628 10.2351 -9.55128 --17.7164 10.9549 -9.60271 --16.9629 11.347 -9.09945 --17.5345 12.2014 -9.2866 --17.4949 12.4905 -8.33908 --16.6387 12.4656 -7.77493 --15.9646 12.0387 -7.23904 --15.9506 11.1949 -6.65031 --16.3122 10.4972 -7.25315 --16.8471 9.73084 -6.93524 --17.5557 10.25 -6.61611 --17.9021 10.9991 -7.16127 --18.7917 11.1719 -6.67434 --18.6056 11.7968 -5.88554 --17.8028 12.2446 -5.49451 --17.0098 12.7118 -5.0387 --16.107 12.2979 -4.95444 --15.6959 11.9438 -4.10595 --16.4418 12.3408 -3.53487 --15.6307 12.9079 -3.50283 --15.8986 13.6975 -4.02855 --15.067 14.1614 -4.48553 --15.2637 13.6706 -5.38181 --14.829 13.2131 -6.20256 --15.3153 12.4525 -5.88979 --14.7749 11.6948 -5.40584 --15.2776 10.9008 -5.06106 --15.0973 10.0995 -5.56591 --14.9843 10.5632 -6.41795 --14.179 10.3675 -7.02502 --13.3261 10.5878 -6.63335 --12.6441 11.1266 -6.32804 --12.8244 11.679 -5.50818 --13.4707 12.3861 -5.07084 --12.7579 12.3411 -4.42671 --12.7696 11.5541 -3.80566 --13.2534 10.9773 -4.45564 --13.9531 10.7666 -5.06869 --13.6843 9.96968 -5.61857 --13.6596 9.00316 -5.91481 --14.6007 8.80708 -5.83626 --15.5779 8.71023 -6.06432 --15.2 9.33495 -6.80079 --15.462 8.3841 -7.10268 --14.8532 7.9097 -7.79004 --14.3834 7.69091 -6.86761 --15.0428 6.93855 -6.85699 --14.3667 6.37514 -7.23178 --14.2355 5.42794 -7.12098 --13.3347 4.95422 -7.26355 --13.3137 4.34339 -8.14099 --13.1848 4.01897 -9.10932 --13.2269 3.04417 -8.93466 --13.176 2.08737 -8.58898 --12.7201 2.7952 -8.01062 --12.9957 1.94764 -7.60114 --12.6957 1.34224 -6.80831 --13.0986 1.86618 -6.14069 --12.7098 2.82953 -6.48367 --11.8794 2.94885 -6.04148 --11.1762 3.3857 -6.62258 --10.4282 4.03399 -6.41549 --9.49174 4.21107 -6.71154 --9.0332 4.23622 -7.55147 --8.86703 4.85123 -8.30278 --7.90794 5.25144 -8.33654 --7.24138 4.82035 -8.94138 --7.81053 4.02614 -8.89511 --8.18457 3.08894 -9.15466 --7.42925 3.3879 -9.77915 --6.89185 3.38358 -8.93517 --5.94623 3.5893 -8.74905 --5.78587 4.23851 -7.97279 --6.26167 3.5626 -7.44097 --6.19006 3.27009 -6.42184 --6.76573 2.4857 -6.04426 --7.06767 3.08365 -5.36044 --6.46502 2.81042 -4.59868 --6.72946 2.46806 -3.73044 --6.81441 1.50719 -4.11158 --7.41403 1.55898 -4.95001 --7.60858 1.1741 -5.81483 --8.15298 2.01416 -5.65738 --8.32222 2.35061 -4.81961 --7.78286 3.19303 -4.63598 --7.41137 4.07246 -4.86739 --7.96127 4.73726 -4.54939 --8.72482 4.73233 -5.17417 --9.55905 4.28055 -4.92535 --9.41737 5.00148 -4.28272 --8.66152 5.61794 -4.03895 --8.65811 6.61591 -3.82767 --8.16763 7.27356 -3.21333 --8.49703 7.29976 -2.33935 --7.56766 7.28921 -2.07419 --7.24899 8.10509 -1.49993 --7.29901 8.82218 -0.8172299 --7.22757 9.58276 -0.2351349 --7.75972 10.2704 0.3407071 --8.39822 9.8774 1.02347 --7.77825 9.43214 1.67385 --7.63851 8.55739 1.2645 --8.55409 8.40194 1.49906 --9.54712 8.29805 1.27062 --9.48876 8.30276 0.2935551 --9.54763 7.32849 0.1585261 --9.15259 6.72385 -0.5299689 --9.12374 5.68915 -0.5333089 --8.09509 5.87984 -0.6329369 --7.16409 6.14663 -0.8649879 --7.14394 5.9342 0.1448351 --7.30989 5.50204 0.9595921 --7.30882 5.40363 1.96032 --7.83346 4.75494 1.41691 --8.31249 4.63033 2.26168 --8.70018 5.45677 1.88069 --9.39198 4.82683 1.5159 --10.2497 4.40521 1.48668 --10.2421 3.60649 0.9856751 --10.1543 3.35928 1.8981 --10.9459 2.79278 1.76277 --11.7209 2.84382 1.17626 --11.3249 3.23014 0.2801721 --11.3316 3.8874 -0.4748329 --10.6441 4.18692 0.1500721 --11.43 4.27712 0.8062941 --12.0001 4.59456 -0.03282558 --12.4536 4.36807 -0.8914329 --12.9656 3.52097 -1.2395 --13.6665 3.77073 -1.95519 --14.4875 4.00539 -2.39507 --14.4788 3.12328 -2.81467 --14.3877 3.63809 -3.71945 --15.1304 4.19263 -4.03044 --15.682 5.05209 -4.08885 --16.3302 4.40658 -4.46787 --16.4883 5.17977 -5.12836 --17.3295 5.18545 -5.77468 --17.8902 4.72852 -6.43217 --17.4978 3.78816 -6.54906 --17.5214 4.3233 -7.38828 --18.3023 3.76164 -7.73416 --18.8648 3.01798 -8.16287 --19.1935 2.13466 -8.25581 --19.0216 2.45282 -9.17873 --18.3109 1.78565 -9.29458 --17.5879 1.07993 -9.50118 --17.1957 0.4337719 -10.1499 --17.4094 -0.2813301 -9.49481 --17.12 0.1725629 -8.69921 --17.8142 -0.5341421 -8.44098 --16.948 -0.7491441 -8.08392 --16.726 -1.59539 -8.54765 --16.3894 -2.43117 -8.11806 --16.4664 -2.68833 -9.07415 --17.161 -3.37969 -9.37019 --17.2573 -3.63693 -10.2407 --17.5699 -4.48494 -10.7465 --18.0462 -5.24585 -10.2972 --17.046 -5.36345 -10.1238 --16.7919 -6.11464 -10.7784 --15.768 -5.89248 -10.8483 --14.8823 -5.45584 -10.6175 --14.002 -5.85806 -10.778 --14.6287 -6.6302 -10.9128 --15.5864 -7.01671 -10.9074 --15.6101 -6.77318 -11.8627 --15.1765 -7.60365 -12.2757 --16.0408 -8.00621 -12.2907 --17.1017 -7.90177 -12.1747 --17.237 -7.3157 -12.9705 --17.3192 -6.8145 -12.1483 --18.2605 -6.82124 -12.0673 --18.1814 -7.70392 -12.5244 --18.0131 -7.93409 -13.4833 --18.1246 -7.9925 -14.3695 --17.7641 -7.63038 -15.2641 --18.416 -6.81336 -15.1016 --18.793 -5.96586 -14.6921 --18.8685 -5.31119 -15.4316 --19.5514 -5.76792 -15.9477 --19.617 -4.86232 -16.1876 --20.2038 -4.38558 -16.9137 --19.7246 -3.58536 -16.662 --19.1114 -3.23296 -17.4619 --18.3767 -3.85677 -17.7577 --19.0424 -4.08823 -18.4836 --19.0869 -4.32678 -19.4445 --19.0292 -4.38935 -20.4728 --19.6078 -4.51076 -21.3364 --18.992 -4.9738 -21.9051 --18.6579 -4.11071 -21.9686 --17.9432 -4.45063 -22.6153 --17.599 -4.74409 -23.5639 --17.2532 -3.97686 -23.0387 --16.7655 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-21.6213 --21.2326 -6.62476 -20.7031 --20.4457 -6.48843 -20.1067 --21.3012 -6.19876 -19.5073 --20.7945 -6.82727 -18.9251 --20.1509 -6.07596 -18.816 --19.1103 -5.81893 -18.852 --18.9732 -6.8106 -18.9741 --19.3705 -6.80477 -19.8954 --19.0736 -7.5246 -20.585 --18.2613 -6.99293 -20.5625 --17.6523 -6.42853 -20.0983 --16.6682 -6.14715 -19.8434 --16.2363 -5.27509 -20.1385 --15.4526 -5.95183 -20.1411 --15.6922 -6.92491 -20.3256 --16.2187 -7.5523 -19.7738 --16.3353 -8.45429 -20.1194 --15.8048 -8.60722 -19.3075 --16.0203 -8.95795 -18.4104 --16.8407 -8.51878 -17.9814 --17.5036 -7.9811 -18.462 --17.496 -8.0029 -17.4706 --17.4311 -7.07083 -17.9247 --18.4112 -7.3029 -17.8965 --19.3189 -7.63071 -18.0912 --19.6758 -8.14119 -18.8633 --20.1928 -8.83599 -19.2276 --20.5362 -9.20437 -18.4003 --20.1805 -9.13986 -17.4574 --19.6885 -8.58674 -16.7814 --18.8646 -9.23245 -16.8201 --19.4287 -9.88693 -17.2959 --19.9701 -10.1985 -18.1452 --19.2643 -10.2044 -18.8829 --18.2471 -10.3698 -18.7306 --18.2607 -10.8714 -19.5212 --17.349 -10.9621 -19.0757 --17.1728 -10.5634 -18.2374 --16.6719 -11.1398 -17.6331 --15.8123 -11.2429 -17.1 --15.7415 -10.9853 -16.1459 --15.484 -11.6851 -15.438 --14.8397 -11.2007 -14.8804 --14.5464 -12.1573 -14.7748 --14.0417 -12.7586 -14.1692 --14.8255 -13.3139 -13.8861 --15.0649 -13.0726 -12.9215 --14.855 -12.0544 -13.0681 --15.4749 -11.8212 -13.777 --16.0516 -11.4088 -14.4742 --15.7481 -10.627 -13.913 --15.5705 -9.68453 -14.126 --16.1726 -8.89964 -14.4031 --16.2877 -9.02743 -13.4751 --17.1869 -9.52963 -13.2164 --17.9365 -10.1629 -12.9775 --18.4047 -9.6677 -13.7014 --18.9411 -9.50943 -12.9037 --19.519 -9.88829 -12.166 --19.7399 -10.7148 -12.7402 --18.7289 -11.0874 -12.7754 --18.6871 -11.3638 -13.72 --19.3376 -12.1078 -13.5416 --19.273 -12.7159 -12.8039 --19.3146 -13.4692 -12.1574 --19.6442 -14.2849 -12.7201 --19.1709 -13.6961 -13.4347 --19.4704 -13.5126 -14.3045 --18.7866 -12.7799 -14.2901 --18.9128 -12.538 -15.2347 --19.7194 -11.9218 -15.5499 --19.9831 -11.4333 -14.6918 --20.613 -10.7654 -14.3199 --21.154 -11.5483 -14.4957 --21.6933 -11.096 -15.1568 --22.5262 -10.5591 -15.0268 --23.4114 -10.887 -15.4288 --23.2281 -9.91541 -15.4572 --22.6999 -9.16141 -15.8944 --21.8371 -8.81149 -16.3126 --21.5408 -8.08511 -15.6972 --20.7441 -7.47828 -15.9343 --19.8581 -7.46703 -15.4813 --20.6733 -7.19067 -14.9009 --20.7967 -6.22852 -14.7009 --20.7077 -5.90648 -15.6517 --21.4205 -6.09353 -16.361 --21.8981 -6.54667 -15.7191 --22.8655 -6.34797 -15.5698 --22.6583 -6.70301 -14.6793 --21.9507 -6.98463 -13.9696 --21.9822 -7.96415 -14.3465 --21.329 -8.16353 -13.6978 --21.5021 -8.49353 -12.7555 --21.3996 -8.9939 -11.9011 --22.2397 -9.63093 -11.9988 --21.4169 -10.1236 -11.7952 --21.9706 -10.4008 -12.5368 --22.704 -10.7317 -11.9997 --22.6154 -10.889 -10.9681 --22.7963 -11.4315 -10.0462 --21.8905 -11.1696 -10.1984 --21.4624 -10.6179 -9.50345 --21.8774 -9.85874 -9.03791 --21.5885 -10.1511 -8.1827 --20.6214 -9.94133 -8.52348 --19.7331 -9.66824 -8.24706 --19.6182 -9.73862 -7.21172 --20.6276 -9.68963 -6.88797 --21.5595 -9.44883 -6.98547 --22.321 -9.46369 -6.37868 --22.0547 -9.14463 -5.43934 --21.3056 -8.4327 -5.28123 --21.2383 -7.67902 -4.65624 --22.2536 -7.81655 -4.78297 --22.6313 -7.02882 -5.30861 --23.5355 -6.67441 -5.47654 --23.0509 -6.39894 -6.3581 --22.3575 -6.95432 -6.78931 --23.1048 -6.82569 -7.40569 --23.2714 -6.84595 -8.35925 --22.4942 -7.42973 -8.40523 --22.3994 -8.44993 -8.43815 --21.4312 -8.85421 -8.50906 --20.614 -8.47026 -8.87779 --20.5102 -8.30614 -7.90502 --20.737 -7.40812 -8.28047 --20.6615 -7.2783 -9.26135 --21.1854 -7.4988 -10.0818 --22.1749 -7.44367 -10.1385 --23.1307 -7.16925 -10.4427 --23.3337 -8.15553 -10.3792 --23.3214 -9.06716 -10.0132 --22.9874 -9.00068 -9.09937 --23.6518 -8.46115 -8.56621 --24.6083 -8.33062 -8.71314 --24.5775 -7.91479 -9.68922 --25.5722 -7.97489 -9.72691 --25.2321 -8.79316 -10.1483 --25.3648 -8.14991 -10.93 --25.5658 -7.31133 -11.4628 --25.5347 -6.48646 -10.8568 --26.3106 -7.05684 -10.5244 --27.1367 -6.95092 -10.9095 --28.1496 -6.81726 -10.6646 --28.0746 -6.81552 -11.6432 --28.9204 -6.85949 -12.2347 --29.5158 -7.2523 -12.8443 --28.9312 -7.97094 -13.0851 --28.1701 -8.52727 -13.4394 --28.5058 -8.79837 -14.3177 --27.8614 -9.45037 -14.5719 --27.3165 -8.70347 -14.7457 --26.4687 -9.19666 -14.9029 --25.7113 -9.8013 -14.9567 --25.0643 -10.0408 -15.6758 --25.9843 -10.3556 -16.0932 --26.5471 -11.0352 -15.6051 --27.021 -11.9086 -15.5411 --26.4241 -11.7843 -14.7318 --26.3814 -12.5812 -15.1366 --26.3795 -12.964 -15.9997 --27.2844 -13.4095 -15.7998 --26.9271 -14.3325 -15.7698 --26.8113 -15.2286 -15.3016 --27.2849 -16.0883 -15.543 --28.2021 -16.4883 -15.6375 --28.9118 -15.8527 -15.9496 --29.4905 -15.2836 -15.3033 --30.1107 -15.2602 -14.5336 --29.4673 -15.4286 -13.7832 --30.1651 -16.0709 -13.5739 --30.3851 -16.3978 -12.6314 --31.1881 -15.853 -12.8245 --30.7387 -15.434 -12.0495 --30.337 -15.4006 -11.1233 --29.3268 -15.5851 -11.1554 --28.7961 -15.1826 -11.9621 --29.2135 -14.4098 -12.5822 --28.7026 -14.049 -11.7903 --29.4718 -13.48 -12.1127 --30.3263 -14.0433 -12.2379 --31.0087 -13.3105 -12.562 --31.6191 -13.3637 -11.8237 --31.2445 -12.8141 -11.0915 --31.5801 -11.8785 -11.3345 --30.854 -11.3279 -11.0837 --29.9775 -10.9221 -11.2704 --29.6001 -10.0102 -11.1846 --30.2067 -9.21227 -11.0269 --29.6461 -8.63992 -11.5282 --29.6166 -7.73654 -11.0927 --29.7743 -6.80952 -10.7688 --30.6488 -6.25998 -10.778 --30.0154 -5.45339 -10.6363 --29.3968 -5.19754 -9.86278 --29.0682 -5.79428 -10.6034 --28.5322 -4.99089 -11.0523 --28.0498 -5.41028 -11.9037 --28.1254 -4.4165 -11.9805 --27.5696 -4.33426 -11.134 --26.6569 -4.53009 -10.6749 --26.7596 -3.51603 -10.5138 --26.5177 -2.56203 -10.3385 --26.2748 -2.24011 -9.46086 --26.7587 -2.48875 -8.58775 --26.8949 -1.6167 -8.91524 --27.1001 -0.8727731 -8.26105 --28.1074 -0.9495181 -8.52323 --28.2406 -1.86336 -8.14695 --29.1279 -1.81261 -7.73355 --30.0412 -1.87763 -7.39229 --30.0373 -1.7388 -6.4421 --30.3653 -1.61133 -5.57153 --30.0071 -1.9172 -4.68311 --29.0639 -1.58439 -4.84869 --29.1542 -0.6287571 -5.20699 --29.2945 -1.31735 -5.92125 --28.6951 -0.5709951 -6.29527 --27.7625 -0.6045741 -5.95797 --27.413 -1.32677 -5.32575 --27.3992 -2.23503 -5.52083 --28.2173 -2.67215 -4.96722 --28.1936 -2.80461 -3.98196 --28.1394 -2.86364 -2.98111 --28.998 -2.21684 -3.113 --28.9801 -1.242 -3.07789 --29.2173 -0.3706141 -3.23703 --29.8633 0.3819099 -3.15063 --29.9937 1.08532 -3.89204 --30.9831 0.8294419 -4.2029 --31.265 1.46323 -3.45368 --30.7796 1.99087 -2.73087 --31.2593 2.55891 -3.41221 --31.4322 2.98219 -4.3087 --30.7454 2.85519 -4.96846 --30.6785 1.85998 -5.16275 --30.9227 1.4169 -6.02006 --31.6726 1.76526 -6.55666 --31.2014 1.66531 -7.40743 --30.4989 2.27539 -7.55355 --30.0193 2.82024 -6.87711 --30.4914 2.96861 -6.00159 --30.0943 3.84834 -5.80823 --30.6935 4.0374 -6.61104 --30.7213 4.58755 -7.46554 --31.5334 5.04326 -7.2008 --31.1986 5.99822 -6.85385 --30.3724 6.58032 -7.15795 --29.3241 6.71562 -7.03353 --29.408 5.85247 -6.44407 --30.3863 5.90785 -6.15416 --30.6005 5.27053 -5.28232 --29.6812 5.30733 -4.97177 --29.0914 4.54776 -5.4126 --29.0042 4.16937 -6.32179 --28.1731 3.87765 -5.90747 --27.7317 4.31836 -6.68478 --27.1357 3.83249 -6.05319 --27.1404 4.576 -5.42171 --26.9549 5.35894 -4.83619 --27.1806 5.66493 -3.87852 --27.6136 6.5081 -4.13241 --28.0098 7.12844 -3.52965 --28.9461 6.82156 -3.27433 --29.8856 6.99889 -3.12897 --30.1669 6.13522 -3.59491 --29.5307 5.33017 -3.27734 --29.6611 5.03957 -2.37958 --29.6776 4.34286 -1.72301 --30.4161 4.74929 -1.17822 --30.2437 4.5608 -0.2020719 --30.4996 3.67256 0.2289931 --31.4015 3.32453 -0.1085739 --30.9705 2.40719 -0.2701209 --31.0933 1.89655 0.5632351 --30.9248 2.7794 0.9543811 --30.2854 3.33134 1.45602 --31.2458 3.30808 1.80708 --31.7923 4.19225 1.65734 --31.6637 3.99849 2.6438 --32.4203 4.55891 2.36126 --33.0296 5.21834 2.84718 --33.7203 5.31557 2.09953 --34.082 6.23692 2.01545 --34.0994 6.96242 2.64027 --34.4457 7.61008 1.90678 --34.7105 8.57714 1.82871 --34.0877 8.57656 2.65179 --33.1361 8.84915 2.76592 --32.6935 9.81024 2.84905 --32.0533 9.89021 2.10025 --31.2653 10.2474 1.46962 --30.4456 10.7164 1.50993 --30.2051 11.1495 0.6525131 --29.3704 11.5622 0.3392291 --29.0961 10.8239 1.00084 --28.3957 11.1394 1.64397 --28.0562 10.3644 1.16143 --28.3535 9.57279 0.7101611 --28.0068 9.21822 -0.07460388 --27.4338 10.0198 -0.1065269 --26.5419 9.91777 -0.5325629 --25.691 9.62774 -0.9747849 --26.2127 8.83648 -0.7282919 --25.4684 8.13927 -0.9196469 --26.0544 7.41042 -0.5711419 --26.827 7.32799 -1.18345 --27.3038 8.16727 -0.9387929 --27.8678 7.84512 -1.68295 --27.1304 7.59791 -2.31056 --27.2293 6.70011 -1.90829 --26.8836 6.26997 -1.16938 --27.3018 6.18946 -0.2832759 --28.037 5.51473 -0.5245249 --28.6713 5.05802 0.01936942 --28.0733 4.30539 -0.1666699 --27.1442 4.61702 -0.3198909 --26.636 3.80858 -0.6461129 --25.8913 4.17893 -1.24135 --25.0973 3.59859 -1.56521 --24.1104 3.5199 -1.7993 --23.2448 3.36908 -1.21603 --22.8379 4.22902 -0.9817719 --22.6878 3.69788 -0.1510819 --22.8014 2.73863 -0.4565029 --22.1681 2.19973 -1.03789 --21.6676 1.98279 -1.87826 --20.9072 2.27907 -2.36655 --20.1649 1.88298 -1.77811 --19.8448 2.704 -1.19085 --19.7198 2.22191 -0.2348379 --19.796 1.22464 -0.2212119 --20.2013 0.6173169 -0.8109259 --20.6323 -0.1289691 -1.30149 --21.0184 -0.4701381 -2.13347 --21.9924 -0.8434491 -2.1511 --22.1048 -0.2135791 -2.91264 --22.1701 -1.21145 -3.15308 --21.7026 -2.02938 -2.82892 --21.3088 -1.56701 -3.57607 --21.0296 -2.52795 -3.42786 --20.2286 -2.21479 -2.95583 --19.556 -2.37035 -2.22653 --19.0579 -3.23614 -2.21581 --19.0841 -4.16074 -1.71935 --19.9574 -4.28446 -2.17821 --20.3215 -4.22641 -1.26593 --21.1023 -3.69402 -0.8745999 --21.8834 -3.45944 -0.3635359 --22.5017 -3.22909 0.3661381 --22.4834 -4.09257 0.8167011 --21.5981 -4.01555 0.4854791 --20.9798 -3.4286 1.06973 --20.9027 -3.77549 1.94949 --20.3769 -3.58769 2.72147 --20.1407 -3.17675 3.57266 --21.1653 -3.16098 3.57952 --20.9782 -2.27462 3.1002 --20.3876 -2.62354 2.36148 --19.9176 -2.36989 1.4723 --20.1849 -1.55414 0.9620751 --19.302 -1.78172 0.5458511 --18.925 -1.26163 -0.1415559 --18.9466 -1.24642 -1.08482 --19.0094 -0.2684201 -0.8252439 --19.1629 0.6642769 -1.21335 --18.2093 0.5788819 -1.6319 --17.3051 0.2144849 -1.50494 --17.2411 -0.7821791 -1.29343 --16.7012 -1.1842 -2.05998 --17.5821 -1.80669 -1.90968 --18.4715 -1.3398 -2.19486 --17.7284 -0.9058841 -2.68097 --17.6384 -0.2451301 -3.46826 --16.7318 -0.6941181 -3.14707 --16.4766 0.2915919 -3.27827 --15.7853 0.6780629 -3.82778 --15.8603 1.50818 -3.23086 --15.7459 2.07613 -4.00552 --15.2129 2.88055 -4.0293 --16.0441 3.42008 -3.83803 --16.772 3.26847 -3.2713 --17.0481 3.3034 -2.42299 --17.0217 4.29937 -2.69255 --17.16 5.08265 -3.21892 --16.9064 6.04569 -3.04884 --17.1141 6.52947 -2.23896 --17.9371 6.11381 -2.4441 --18.5396 6.10409 -1.67245 --18.7904 5.13153 -1.43602 --19.742 4.70114 -1.26851 --20.8105 4.81562 -1.37206 --20.279 5.0724 -0.5808339 --20.5637 6.05837 -0.7662359 --21.3611 5.42848 -0.5774549 --21.8805 6.24901 -0.2935159 --21.5627 6.91469 -0.8801249 --21.5593 7.85506 -1.19665 --20.6389 7.51594 -1.36899 --20.6276 8.18319 -2.11801 --19.6517 7.99789 -2.04951 --19.0489 8.05402 -1.33813 --19.2651 8.92334 -0.8753659 --18.5154 8.54232 -0.3257789 --17.6089 8.69884 0.03967842 --17.1403 9.08983 -0.7550079 --16.9603 10.056 -0.5056299 --17.9172 9.68384 -0.5207209 --18.6496 9.94074 -1.12208 --18.4394 10.9176 -0.8580399 --19.0533 10.9664 -1.68637 --19.8101 11.004 -2.38598 --20.7845 10.8062 -2.26362 --21.1219 11.3299 -1.47701 --20.9482 11.3215 -0.4693609 --20.71 10.4062 -0.1801799 --21.0843 10.8111 0.6727461 --21.2236 11.8224 0.7412651 --21.1444 12.7528 1.06079 --20.4231 12.792 1.73867 --20.1444 11.7771 1.78825 --19.2816 11.2987 1.84473 --18.534 11.8831 1.86232 --18.3155 12.4794 1.07325 --18.0288 11.9086 0.2957631 --17.2602 12.0692 -0.3634309 --16.6704 11.4872 -0.9307299 --15.8787 11.5024 -0.3678059 --15.716 11.9939 -1.22029 --16.5647 12.2562 -1.61285 --17.4659 12.5964 -1.28113 --17.1926 13.4919 -1.53298 --18.1052 13.6124 -1.11044 --18.1941 14.6358 -1.13917 --18.2533 15.5634 -1.53841 --18.0922 16.0379 -2.43636 --17.2652 15.9983 -1.85595 --17.0449 16.2069 -0.9480219 --16.7956 15.3813 -0.3285369 --16.9527 15.5094 0.6097181 --17.8223 15.4493 0.1317881 --17.4999 16.3532 0.04342042 --17.6824 17.3436 0.2827471 --16.7608 17.234 0.01388132 --16.0495 16.9437 0.6636041 --15.682 16.9122 1.58698 --16.3201 16.2658 1.97051 --15.4319 16.0201 2.37906 --14.4113 15.856 2.2497 --14.8501 14.9799 1.88701 --14.82 14.3542 1.10958 --15.8331 14.2965 1.22881 --16.2445 14.6604 0.3874261 --15.7014 14.0032 -0.1797499 --15.9365 14.4009 -1.06157 --15.3602 15.0854 -1.49592 --15.1333 14.4738 -2.23859 --15.5205 13.5288 -2.42807 --14.6305 13.1686 -2.75663 --13.9132 13.7144 -2.3277 --13.6816 13.8455 -1.37311 --14.4415 14.2573 -0.8110849 --14.3554 13.5372 -0.1144269 --13.7907 14.1178 0.4429241 --12.7852 14.5064 0.5747421 --12.1441 13.7682 0.3527431 --11.688 14.3426 0.9270441 --10.7748 13.8259 1.12115 --10.5129 13.1552 0.4652031 --9.58483 13.3521 0.6175021 --9.22793 12.95 -0.1874239 --9.7248 12.5731 -0.8963849 --10.2519 13.4463 -1.19285 --10.0482 14.4197 -1.05956 --9.67124 15.204 -1.48424 --8.81303 15.3445 -0.9836239 --8.47364 14.3015 -1.05084 --7.9609 13.7315 -0.4515009 --8.26246 13.3183 -1.25289 --8.69615 12.4512 -1.26109 --9.17819 11.8925 -1.87343 --8.83367 12.6726 -2.30815 --8.9503 11.911 -2.96 --8.6432 11.1689 -2.48141 --8.12989 10.6492 -3.11618 --7.94359 11.6142 -2.99665 --7.97105 12.3899 -3.58071 --6.9739 12.3943 -3.4197 --7.26801 13.2369 -3.23288 --6.97999 13.8113 -4.02231 --6.92008 14.6376 -4.63393 --7.53537 14.9196 -5.27154 --7.96711 14.778 -6.17542 --7.5502 14.2287 -6.80799 --7.33518 13.4245 -7.32246 --7.72637 12.4931 -7.47226 --7.55834 11.5023 -7.51813 --6.70259 11.6085 -7.13863 --6.43262 11.2629 -7.99468 --5.54268 11.481 -7.84943 --4.63687 11.0848 -7.74788 --5.08443 11.2419 -6.86425 --5.66808 10.9941 -6.13455 --6.08059 10.1061 -5.85343 --6.97294 10.5134 -6.19523 --7.94161 10.6136 -6.33629 --8.15188 10.3585 -5.36927 --8.0922 11.3303 -5.52918 --8.99209 11.5979 -5.87808 --9.92692 11.4512 -5.55554 --10.0826 10.6945 -4.95855 --10.7765 11.4011 -4.90368 --11.0336 11.9935 -4.16836 --10.5407 12.0206 -3.33543 --10.6531 12.8807 -2.8566 --11.5429 13.1202 -2.39561 --10.9235 12.5665 -1.85422 --10.5163 11.7391 -1.40956 --9.90543 11.6102 -0.6683979 --10.4072 11.2504 0.1456631 --9.52574 11.5282 0.5662861 --8.64568 11.8081 1.00293 --7.88446 11.1769 1.1497 --8.08232 11.3108 0.1626221 --7.18421 11.8266 0.2426351 --7.24949 11.9894 -0.7513159 --6.23237 11.9241 -0.8250039 --6.07268 12.3117 0.1014301 --6.04794 12.3869 1.09335 --5.96504 12.096 2.09355 --5.07852 11.6742 2.45208 --4.28603 11.9515 1.80456 --3.70267 12.4549 2.32543 --2.9301 12.3577 2.87326 --3.44473 13.1004 3.40741 --3.3138 12.1803 3.79436 --2.49269 12.6558 4.13073 --2.41089 13.5245 3.73553 --2.11934 13.8182 2.85582 --2.52019 13.2114 2.11124 --3.41986 13.4062 1.87485 --3.06329 13.1585 0.8697611 --3.9995 13.127 0.9693941 --4.01159 12.9922 -0.01687538 --4.22385 12.125 -0.4425529 --4.97685 11.5549 -0.1999029 --5.58967 10.8626 0.07890422 --6.32567 10.1799 0.3687851 --5.62422 9.84683 0.9763101 --4.81629 9.39697 0.9220071 --4.34857 8.75712 1.45231 --4.49018 8.25065 2.30054 --5.17739 7.53342 2.19485 --5.09667 6.56227 2.37434 --4.43315 5.95 2.87397 --3.66142 5.39437 2.5951 --3.35113 6.23413 3.18002 --3.78233 6.9097 2.63368 --3.16112 7.67651 2.33602 --3.17266 7.12838 1.49074 --2.25199 6.82092 1.68701 --1.63599 7.4975 2.0485 --1.14057 8.06816 2.66717 --0.943707 8.9445 3.19157 --0.523393 9.35895 3.95422 -0.138476 9.32388 3.25424 --0.05106053 10.2376 3.15861 --0.467388 10.297 2.28472 --1.42604 9.9836 2.64822 --1.39225 9.2125 2.03716 --1.23256 9.89802 1.34827 --0.630075 9.0384 1.38951 --0.197621 9.19934 0.5481991 -0.500995 9.9097 0.3311831 --0.397804 10.3138 0.5555881 --0.675505 9.67825 -0.1702709 --0.16712 9.78222 -1.01045 --0.998259 10.3881 -1.11482 --0.920501 9.51418 -1.60061 --1.94264 9.80166 -1.74254 --1.53469 10.3641 -2.44212 --0.638988 10.7543 -2.23828 -0.201844 10.516 -1.68564 -0.920025 10.2319 -2.38864 -0.455667 10.9991 -2.72112 -0.713161 11.6499 -2.10046 -0.20238 11.9739 -1.28766 -0.104399 12.4805 -2.11503 --0.966686 12.3141 -2.17912 --1.30656 12.0716 -1.26156 --2.21253 11.7856 -1.00077 --2.9335 11.6857 -0.3863279 --3.42189 10.8942 0.01735252 --3.58319 10.5459 0.9069221 --3.7044 9.81174 1.57709 --3.77973 9.82443 2.53497 --2.851 10.0689 2.76759 --3.45555 10.2612 3.58823 --3.80881 10.677 4.36824 --4.72178 10.941 4.78482 --5.47869 11.5377 4.47239 --6.27348 10.9534 4.1462 --6.48655 11.9178 3.99542 --6.68245 11.3893 4.86824 --6.87899 10.4046 5.04178 --5.95811 10.1154 5.02666 --5.40197 9.78294 4.21071 --6.23872 9.27706 4.1427 --6.47454 8.90191 5.08216 --7.33146 9.46059 4.90457 --8.01468 9.64651 4.15873 --8.71902 9.77885 3.50136 --8.55013 10.6763 2.98853 --9.22218 10.0502 2.72389 --9.76576 10.0101 3.54905 --9.97286 9.81187 4.45313 --10.0048 8.82189 4.53382 --9.57051 8.84071 5.37917 --10.1784 8.84496 6.16289 --10.9031 8.34496 5.79803 --10.6291 7.73698 4.9934 --11.1001 8.62124 4.84391 --11.3462 9.59761 4.85225 --12.3006 9.4094 4.76371 --12.368 10.3994 4.47912 --12.9045 11.0341 5.04143 --13.8185 10.9916 4.74271 --14.3137 11.8216 4.57588 --13.684 12.3941 5.18215 --12.8348 12.7914 5.1748 --12.9865 13.0324 4.18706 --12.0703 13.0901 3.76773 --11.2235 13.4361 3.3739 --11.4317 12.8314 2.6787 --10.725 12.2958 3.06964 --9.73611 12.1754 2.92224 --9.01346 12.4598 2.34894 --8.02159 12.4875 2.18395 --8.3084 13.3929 1.79439 --9.24621 13.4545 2.06868 --9.6104 13.817 2.84323 --10.0444 14.681 2.5691 --10.9408 14.9928 2.54087 --11.5731 14.4263 3.05553 --11.9768 13.7978 2.45794 --12.4719 13.2176 1.90662 --13.3796 12.8951 1.70326 --12.6242 12.3082 1.4323 --12.1726 12.4424 0.5583481 --12.3234 11.748 -0.1147959 --12.1942 11.1321 0.6867151 --11.9975 10.255 0.3832561 --12.1673 9.48752 -0.1296799 --13.0863 9.48525 0.3646551 --13.9329 9.72229 0.8873411 --14.1335 10.2679 1.66849 --14.2663 9.93174 2.56269 --13.6847 10.5604 3.00298 --12.7353 10.6814 2.72734 --12.0841 9.79055 2.91298 --11.3355 9.1549 3.10306 --10.7172 8.46235 3.25931 --9.90185 8.15034 2.906 --8.90559 7.98822 2.96448 --7.96794 7.53812 2.77102 --7.30097 7.35341 2.03517 --7.57113 7.58127 1.05269 --6.74494 8.11031 1.31677 --6.57104 8.04585 0.3078651 --6.37077 7.04694 0.5089971 --5.86905 6.21928 0.1842841 --5.30755 6.53274 0.9329481 --4.61563 5.98095 0.4786811 --4.55691 5.57784 1.30031 --5.31523 5.45697 1.92796 --5.09862 4.56844 1.45552 --6.0706 4.85085 1.45983 --6.24581 4.26475 2.12015 --7.14755 4.03691 2.60903 --7.1344 3.34806 3.36118 --6.56381 2.53526 3.52535 --6.21593 2.84172 4.4143 --7.18956 3.08622 4.39527 --6.88186 2.7388 5.30143 --7.73512 2.74521 5.7571 --7.81345 2.09734 6.42784 --7.86885 2.61475 7.29455 --7.21275 3.03907 6.75808 --8.02079 3.65558 6.48527 --8.32819 4.38637 7.05048 --7.75026 5.17371 7.37131 --8.53449 5.56414 6.86893 --9.0705 6.18399 6.29359 --9.18547 6.43868 5.37004 --10.1309 6.48984 4.95711 --10.075 5.90596 4.10914 --10.6033 5.77477 3.25684 --11.4915 5.55095 2.86298 --11.4826 6.45165 2.88619 --12.2541 6.34856 2.26058 --12.2754 7.03374 1.60909 --13.2132 7.28498 1.75081 --13.3072 6.29687 1.88416 --14.0779 6.51246 1.24737 --14.5756 5.70484 1.49237 --15.3501 6.2173 1.3197 --14.995 5.94206 0.4915031 --14.9704 4.97506 0.2475571 --14.8867 4.56571 1.12685 --14.2057 3.94815 1.39534 --13.5976 4.61955 1.78343 --13.2819 5.16665 2.51034 --14.2472 5.23537 2.79707 --14.5276 5.70771 3.56346 --13.9732 6.28778 2.90681 --13.0992 6.37031 3.40807 --13.0369 7.09092 4.03209 --13.9625 7.06634 4.32548 --14.5867 7.38594 3.6435 --14.5972 8.02436 4.4101 --15.0789 7.18608 4.62539 --15.5561 6.9159 5.49025 --15.8378 7.82428 5.45924 --16.6706 8.33384 5.64102 --17.2497 8.3269 6.36882 --17.1027 7.29181 6.47553 --17.7013 6.74951 5.9415 --18.2728 5.92549 6.08992 --19.2061 5.69527 5.75225 --19.6374 6.25774 5.06496 --20.5171 5.82204 5.06144 --20.8216 4.94617 5.40425 --20.5654 3.93048 5.26953 --20.0435 3.55313 4.5116 --19.3611 3.88696 3.78356 --20.2026 3.96436 3.1476 --20.2079 4.27207 2.14607 --19.1955 4.02096 2.10907 --19.7393 3.77259 1.3072 --20.7043 3.54772 1.53513 --21.217 4.03306 2.22869 --22.1289 4.3414 2.40394 --21.9778 4.90727 1.56706 --22.188 5.94708 1.6234 --21.5108 5.90785 0.9634941 --21.4206 6.92175 0.7647941 --21.8534 7.82194 0.6919021 --21.4815 8.44541 1.34703 --22.1249 9.13216 1.70433 --22.7184 8.39449 1.3292 --23.5615 8.67741 1.67106 --23.3613 8.92225 0.7785541 --23.4343 9.47534 0.00611501 --24.1533 10.0249 -0.4309919 --24.6745 9.84649 -1.23417 --24.0765 10.5448 -1.45637 --24.4249 11.1656 -2.01152 --25.2414 10.9792 -1.40261 --25.264 10.9464 -2.40865 --25.9243 11.0546 -3.19418 --25.9954 12.0134 -3.6847 --25.7067 11.7566 -4.58168 --25.1907 12.5228 -4.92813 --25.7522 12.8548 -5.57639 --26.0894 13.7857 -5.23268 --26.5051 14.687 -5.24813 --27.1509 14.7527 -4.50099 --27.7902 14.0271 -4.71781 --28.4303 13.3382 -4.33287 --28.0604 12.425 -4.41673 --28.4449 11.5527 -4.20893 --29.0154 10.7519 -4.1762 --29.7423 10.3848 -3.62626 --29.0771 9.75529 -3.25114 --28.4636 9.27589 -3.7982 --28.4591 9.67989 -4.72995 --27.4414 9.93293 -4.63921 --26.7807 9.54115 -3.95225 --27.0007 10.2308 -3.35417 --26.376 9.9653 -2.60018 --25.4792 9.49245 -2.891 --25.7081 8.57828 -2.63242 --25.4127 7.63445 -2.56097 --24.9193 6.77252 -2.79835 --25.4321 6.87424 -3.62368 --24.9536 6.91598 -4.53667 --25.0949 7.85999 -4.18235 --24.2061 8.35185 -4.33653 --24.0745 8.13365 -3.37724 --23.7429 9.05495 -3.05611 --23.1248 9.58027 -2.4885 --23.0958 9.76121 -3.53426 --23.8494 10.2686 -3.91943 --24.7529 10.0975 -4.39213 --24.8167 9.38584 -5.07081 --24.698 9.24554 -6.08325 --23.6644 9.51425 -5.94048 --23.0072 10.2645 -6.1597 --23.2065 10.8913 -5.3995 --22.9179 11.8494 -5.22899 --22.3579 12.1402 -4.40142 --21.4823 11.9736 -4.64223 --21.6031 11.268 -3.95098 --22.1912 11.307 -3.09905 --21.5912 11.8038 -2.47285 --20.8983 12.4775 -2.24333 --20.7455 13.487 -2.37434 --20.4978 13.1116 -1.3607 --19.4836 13.0475 -1.3608 --20.0161 12.7365 -0.5693919 --20.6945 13.2766 0.1004561 --19.9245 13.9454 0.2604961 --19.7888 14.8249 0.6497151 --20.4989 15.3962 1.09294 --20.0252 15.9409 0.4255741 --20.2931 16.2695 -0.4628899 --20.5303 17.1873 -0.3129499 --21.2132 17.3517 -0.9993989 --21.635 17.9579 -1.60284 --22.345 17.2457 -1.3793 --22.4363 17.5096 -2.34842 --22.9029 18.0194 -3.03752 --22.9782 18.6477 -2.34791 --23.9264 18.5152 -2.34204 --24.8799 18.1686 -2.28032 --25.1159 18.438 -1.36889 --25.6816 17.6265 -1.35756 --26.686 17.5441 -1.22327 --27.6022 17.3711 -1.52778 --28.2623 16.8536 -1.01294 --28.8707 17.6311 -1.08455 --29.0186 17.534 -2.06428 --28.7005 17.1163 -2.93395 --28.341 18.0369 -2.89251 --27.5369 18.6453 -3.01391 --26.7437 19.1256 -3.33699 --27.0187 20.0332 -3.47797 --26.7939 20.9147 -3.97372 --26.0383 20.5862 -4.57897 --26.8681 19.9342 -4.52514 --27.51 20.4963 -5.08118 --27.4115 21.4944 -4.88639 --27.7067 21.5405 -5.86996 --26.8684 21.4281 -6.42509 --26.7811 22.3653 -6.87811 --26.2189 22.7569 -6.2405 --25.3222 22.2456 -6.40021 --25.515 21.9115 -5.45219 --25.9744 21.1455 -5.87659 --26.3903 20.289 -5.39732 --27.0644 19.5572 -5.69625 --27.2876 20.3711 -6.25585 --27.7232 19.5245 -6.62455 --27.7964 18.5628 -6.37271 --28.3471 17.6687 -6.37751 --29.303 17.357 -6.44679 --30.1309 16.9536 -6.76217 --30.1254 17.9 -6.42401 --30.7841 17.9221 -7.20002 --29.9551 17.6989 -7.75358 --29.7982 17.8458 -8.741 --29.5214 18.8017 -9.10434 --29.4123 19.7589 -8.8559 --28.8884 20.1688 -8.06704 --28.736 19.3068 -7.59176 --27.9653 19.0667 -8.15494 --27.3462 18.3032 -8.3921 --27.8302 17.4797 -8.01376 --26.9467 17.3914 -7.60317 --26.2098 16.9931 -8.22539 --26.6651 16.121 -8.0663 --26.7417 15.4237 -7.38068 --26.722 14.55 -6.91892 --27.7368 14.6145 -7.08392 --27.6104 14.1286 -7.8877 --28.1844 14.396 -8.62136 --27.3314 13.9342 -8.99711 --27.5018 14.8597 -9.38141 --28.3075 15.4985 -9.42071 --28.0202 16.4543 -9.64596 --28.023 17.3171 -10.0645 --27.3961 17.3127 -10.8207 --26.8957 16.5055 -10.3832 --26.5178 15.6131 -10.1191 --25.6128 15.376 -10.296 --25.821 15.4928 -11.2368 --25.8867 15.3031 -12.2493 --26.4143 14.5556 -12.7675 --27.1197 13.8768 -12.4997 --26.8881 13.941 -11.5509 --27.6134 14.571 -11.3278 --27.5728 15.5615 -11.3652 --28.1417 15.4807 -12.1459 --27.2196 15.3352 -12.4232 --27.166 16.1074 -13.0977 --27.0001 15.6534 -13.9297 --26.0174 15.5751 -13.7829 --25.4125 16.0702 -13.1154 --24.4883 16.3813 -12.8174 --24.979 16.9082 -13.4551 --25.1786 17.3334 -12.5648 --24.5872 18.1127 -12.3256 --24.7345 17.5935 -11.4842 --25.1916 18.3315 -10.9061 --24.2546 18.1091 -10.6206 --23.9746 17.166 -10.1873 --23.5969 16.2928 -10.4534 --23.2238 15.6065 -9.86313 --23.9213 15.1287 -9.38353 --23.5008 15.4741 -8.52616 --24.0574 16.047 -7.88749 --24.5925 15.2674 -7.78446 --24.467 14.2615 -7.53027 --23.6026 13.9358 -7.11613 --23.9574 13.0749 -7.59301 --23.0137 13.2333 -7.47244 --22.5732 12.6268 -8.17045 --21.908 12.4193 -7.50595 --21.9517 13.3393 -7.13227 --21.0207 13.0488 -7.33482 --21.0543 13.6763 -6.55256 --21.3229 14.1302 -5.70845 --21.2057 15.0624 -5.64534 --20.5999 14.8946 -4.87888 --19.8768 14.3607 -5.32014 --19.4179 14.9342 -6.00833 --18.9145 14.9028 -6.83603 --17.8739 14.9603 -6.99184 --17.0261 14.6461 -7.38891 --16.3469 14.168 -6.74876 --16.8644 13.9676 -5.93651 --17.7358 14.5059 -6.02316 --17.241 15.2846 -5.66113 --17.8274 15.4273 -4.91201 --17.2299 16.1751 -4.79841 --16.5514 16.8753 -5.12565 --15.6381 16.7989 -5.55577 --15.2454 17.646 -5.95612 --15.7655 18.472 -5.62926 --16.0848 17.8171 -4.96095 --16.6722 18.2557 -4.21249 --15.8172 18.8644 -4.02979 --15.7053 19.2636 -3.11082 --16.4607 19.6336 -2.54308 --16.6843 19.2845 -1.61709 --17.5188 19.2527 -1.11674 --17.1611 19.6001 -0.2062059 --16.4673 20.2052 0.01248912 --16.0251 20.6163 -0.8306439 --16.7016 21.3305 -0.5482349 --16.0445 21.7821 0.01715102 --15.9532 22.8407 -0.1033119 --15.3756 23.1929 -0.8594319 --15.7502 23.4709 -1.73059 --14.9266 23.5486 -2.25361 --15.1675 23.8165 -3.14253 --15.3971 24.3701 -3.8841 --16.3762 24.4987 -3.86461 --16.9741 24.3455 -3.03916 --17.0251 23.4715 -2.47501 --17.3392 22.5895 -2.69669 --16.5629 22.1377 -3.12897 --16.5372 21.213 -3.1029 --16.3689 20.98 -4.02925 --16.7142 20.6673 -4.92059 --16.2397 19.7774 -5.27578 --16.9679 20.0878 -5.97046 --17.5778 20.8576 -5.74077 --17.8773 19.9557 -5.3316 --18.2429 20.572 -4.61467 --19.0427 20.3617 -5.08644 --19.1487 19.5967 -5.78266 --19.8825 19.5655 -5.11237 --20.4516 18.9214 -4.46369 --21.0092 18.6274 -3.707 --20.7478 19.6016 -3.81768 --21.3001 20.43 -3.74292 --21.5369 21.2207 -4.33797 --21.2397 22.0744 -3.89597 --21.3034 22.1076 -2.89636 --20.6904 21.391 -2.55568 --20.9453 21.1632 -1.68586 --21.403 20.4856 -1.13059 --20.7789 20.9561 -0.5809199 --20.0703 21.0208 0.1376621 --20.1104 21.8118 0.6710611 --20.7752 22.5307 0.7884611 --20.6672 22.9081 -0.1135699 --19.668 22.9947 -0.2081149 --19.7263 23.8208 -0.7670739 --18.8289 23.6473 -1.25644 --18.5119 22.7366 -1.20805 --18.9605 21.9497 -1.55782 --19.6015 22.6866 -1.28634 --18.9762 22.7279 -2.07258 --19.2685 23.5262 -2.60457 --18.298 23.4183 -2.70705 --17.9895 24.3855 -2.41585 --17.8728 24.577 -1.42913 --18.6013 24.9962 -1.8703 --18.0303 25.6088 -2.42637 --18.2884 26.1646 -1.66489 --18.4338 26.4762 -0.7297489 --18.7918 27.1729 -0.1346639 --19.6605 26.7341 -0.1613239 --19.3557 27.0029 0.7704401 --20.21 26.6679 1.18685 --21.15 26.7924 1.48169 --21.7172 27.1796 0.6030421 --22.1836 26.9732 -0.3066439 --22.8798 26.3874 -0.5714109 --22.7718 26.815 -1.49837 --23.026 26.4193 -2.43276 --22.6467 25.5935 -2.85048 --23.1096 25.418 -3.68799 --22.2579 25.5119 -4.32435 --21.8873 24.6409 -4.08363 --21.0859 25.0882 -4.4901 --20.6818 24.5285 -5.23986 --20.9811 23.8705 -4.53334 --21.4337 23.0242 -4.46447 --22.2123 22.4424 -4.48595 --22.8078 22.4809 -5.31991 --23.7937 22.3538 -5.47556 --23.722 23.1272 -4.85262 --23.6754 22.8204 -3.92155 --24.6307 22.6493 -4.1455 --24.4383 21.6185 -4.31251 --23.7152 21.6416 -3.68451 --23.2661 20.8856 -4.11076 --22.7141 20.4717 -4.86332 --22.4343 19.9218 -5.62493 --22.9901 19.1984 -5.9858 --23.9717 19.2426 -5.53193 --24.9155 19.2299 -5.23056 --25.0507 18.7312 -6.11858 --24.579 18.4944 -6.97285 --24.5991 18.0484 -7.83112 --23.8067 17.5434 -8.10522 --23.5594 17.1253 -8.98751 --22.5861 17.1319 -8.91695 --21.8963 17.0707 -9.6787 --21.7816 16.3642 -8.97446 --20.9871 16.1606 -8.38401 --21.1544 16.0508 -7.41429 --21.6133 16.7622 -6.8895 --22.0408 16.3322 -6.05358 --22.048 16.0566 -5.13699 --21.746 16.6427 -4.39104 --21.6479 17.3945 -4.97827 --20.7598 17.4419 -5.3567 --19.7022 17.6338 -5.4915 --19.358 16.7486 -5.20092 --19.0001 17.3722 -4.4464 --18.5239 16.9971 -3.64144 --18.3371 17.6953 -2.96645 --18.1286 18.6031 -2.54258 --17.6263 18.2391 -3.30854 --16.7564 17.992 -2.97297 --16.6435 17.1642 -3.34224 --15.7174 17.1278 -3.65505 --15.0994 17.0504 -2.98033 --14.7041 16.1081 -2.85636 --14.3438 16.1251 -3.78035 --14.1199 15.2154 -3.69995 --13.7826 15.7556 -4.51511 --13.9673 15.1114 -5.24786 --14.6043 14.9931 -5.94873 --14.2982 14.5801 -6.84063 --13.2676 14.6621 -6.79775 --12.9044 15.3863 -6.10743 --12.8412 15.7652 -7.03848 --13.8179 15.8575 -7.30687 --14.6254 15.3766 -7.49181 --14.0515 15.7506 -8.26604 --13.1913 15.2587 -7.93743 --13.0704 14.2871 -7.83145 --13.4616 13.5505 -7.36322 --14.4263 13.5978 -7.71193 --15.2117 12.9592 -7.53646 --15.2397 13.0261 -8.54244 --16.0182 13.1075 -9.2427 --16.1446 14.0665 -9.00893 --16.9791 14.482 -9.39612 --16.8226 15.5094 -9.50108 --15.8756 15.0612 -9.68899 --15.0489 15.0452 -9.02557 --15.5042 15.9341 -8.90758 --16.3871 16.5033 -8.84363 --16.003 17.2138 -8.26638 --15.6224 16.3936 -7.92268 --16.1133 16.8876 -7.26187 --15.2117 16.7569 -6.78134 --15.1319 17.7027 -7.0536 --14.6081 18.31 -7.79186 --14.4354 18.6365 -8.72435 --14.8117 19.4652 -9.13069 --14.2434 19.6458 -9.92601 --14.3219 20.6575 -9.82757 --14.0835 20.7993 -8.88724 --13.9327 21.5816 -8.16964 --14.5541 22.3568 -8.0369 --14.658 21.8784 -7.19371 --13.8476 22.4947 -7.28846 --13.1293 22.6959 -7.94246 --13.057 22.746 -8.9288 --12.5474 22.2119 -9.64743 --11.9517 21.4312 -9.92479 --11.8358 20.5409 -10.4811 --11.1943 20.6219 -9.7497 --11.0011 19.6637 -9.68605 --10.8798 19.5162 -8.71657 --9.95039 19.7176 -9.1393 --10.2293 18.7665 -8.912 --10.8756 18.312 -8.23975 --10.1583 18.5922 -7.59052 --10.8745 19.199 -7.70335 --11.6061 19.0235 -7.09627 --12.6042 18.9966 -7.07194 --13.2068 19.7329 -6.76609 --13.8319 19.9756 -6.00731 --13.0161 20.5032 -5.88355 --12.162 20.6556 -5.40298 --11.762 20.438 -4.4417 --12.5221 19.7955 -4.65782 --11.8664 18.9985 -4.80993 --12.6669 18.587 -4.27297 --12.8672 17.6193 -4.18833 --12.5956 17.1176 -5.08277 --12.203 16.6142 -5.82685 --11.8658 16.0125 -6.47415 --11.5753 15.1731 -6.92645 --11.7731 14.2235 -6.50198 --10.8166 14.0033 -6.66395 --11.0973 13.0481 -6.76632 --11.5704 12.8444 -7.62293 --12.4405 12.5718 -8.08819 --13.0043 11.7803 -8.32459 --12.2821 11.4216 -7.85587 --11.7687 10.8394 -7.25353 --12.0237 9.86803 -7.11939 --11.4147 9.07688 -7.09721 --10.7838 8.42444 -7.56457 --10.4151 9.33783 -7.81213 --10.2323 9.55048 -8.70194 --10.2827 9.72087 -9.69325 --10.1096 9.08885 -10.4169 --10.4883 8.16055 -10.8184 --11.1526 8.5869 -11.4837 --11.4697 9.437 -11.9319 --10.5088 9.46296 -12.2137 --10.3767 10.3581 -12.4279 --10.717 10.4237 -11.4621 --9.92347 9.8409 -11.3087 --9.55691 10.5271 -10.6603 --9.10839 10.4323 -11.559 --9.51822 11.2099 -12.0698 --9.14634 12.0132 -12.5399 --9.54934 12.9027 -12.539 --9.66126 13.6804 -11.8361 --10.0432 13.9192 -10.9677 --9.175 14.2558 -10.7876 --8.59333 13.7615 -11.4713 --8.20658 14.0092 -12.3009 --8.06564 14.7557 -12.9799 --7.11117 14.9362 -13.1302 --7.11484 15.1668 -14.1267 --6.97525 16.1983 -14.0874 --7.0651 16.5686 -13.1717 --6.69712 17.3523 -13.6148 --7.50508 17.6674 -14.117 --7.74932 18.1271 -14.976 --8.35414 18.2974 -14.1387 --8.25858 19.2334 -14.2412 --9.07242 19.338 -14.8047 --8.58525 19.2552 -15.6633 --8.26629 18.9956 -16.4798 --8.567 18.3031 -15.8747 --8.80339 17.4338 -15.4985 --9.75833 17.4694 -15.3841 --9.36128 18.038 -14.7831 --9.38421 17.9274 -13.7571 --10.2788 18.3979 -13.5484 --10.4713 19.1978 -14.0332 --10.7922 19.6961 -13.2183 --10.4323 20.5686 -12.7662 --9.98238 21.4728 -12.8408 --10.8427 21.9415 -12.5412 --10.7064 22.2364 -11.5734 --11.1324 22.7032 -10.7209 --11.2107 22.602 -9.79223 --10.8261 22.5659 -8.82583 --10.7865 23.448 -9.26818 --10.9828 24.2413 -8.69829 --10.7695 24.751 -9.53057 --11.1639 25.5935 -9.87693 --12.0084 25.2794 -9.45695 --12.4676 26.1394 -9.47454 --11.9253 26.9795 -9.62965 --11.524 26.9126 -8.74322 --11.8592 27.2985 -7.83905 --11.9028 26.5259 -7.26944 --12.252 27.0343 -6.54635 --11.925 26.5711 -5.6401 --12.2735 25.8123 -5.0876 --13.333 25.7755 -5.06785 --13.7338 26.607 -5.48742 --14.7046 26.7939 -5.22075 --14.3441 27.562 -5.71306 --13.6199 28.1988 -6.09958 --13.3856 28.7841 -6.96125 --14.2819 29.133 -6.5449 --14.7881 29.652 -5.83118 --15.6172 30.0653 -6.4153 --16.2761 29.4167 -6.45287 --16.6825 28.7275 -7.11752 --16.2966 29.3663 -7.89281 --16.2354 30.347 -8.08221 --16.162 31.3416 -7.96722 --16.496 32.2945 -7.83379 --17.3264 32.7154 -7.49502 --17.376 33.5557 -6.93961 --16.8113 33.4386 -6.131 --16.6423 34.0835 -5.41732 --17.1078 33.7308 -4.60787 --17.2842 33.2345 -3.73526 --17.389 32.3048 -3.30006 --17.2397 31.3122 -3.03504 --17.2413 30.3907 -2.64011 --16.5926 30.5672 -1.84714 --17.1896 29.7607 -1.8157 --18.014 29.7614 -1.14562 --18.681 29.249 -0.6840529 --18.3695 28.7979 0.06311092 --17.6367 28.4164 0.6559691 --16.908 27.8562 0.5002321 --16.2512 27.201 0.1392141 --16.6372 26.3252 -0.06420178 --16.652 25.368 0.02058682 --17.3823 24.8261 0.5051641 --17.3577 25.0698 1.51502 --16.5441 25.6434 1.39153 --17.3571 26.1716 1.52671 --17.7062 26.103 2.48346 --18.6487 25.8187 2.64534 --18.5521 26.5653 3.28568 --18.7105 27.0455 4.20171 --19.0466 27.1345 5.1465 --18.4477 26.9204 5.96335 --19.0226 26.1491 6.07822 --18.1793 25.661 5.89391 --17.7542 24.9286 5.33894 --18.1528 24.0702 4.99122 --18.3483 23.5145 5.7748 --18.8345 23.3947 4.87795 --19.5237 23.134 4.29889 --20.4269 23.453 4.74846 --20.1462 22.6607 5.24028 --19.4624 21.9384 5.24599 --19.0344 21.2359 4.61044 --20.0438 21.0211 4.55822 --20.1742 20.0749 4.17666 --20.4124 19.7532 3.18938 --20.3512 19.3684 2.24161 --21.3262 18.9831 2.05396 --21.6577 18.307 2.78903 --21.5432 17.4068 2.42242 --21.2031 16.6442 1.86931 --20.5953 16.1426 2.47472 --20.1128 15.504 3.10221 --20.3034 15.197 2.206 --21.0868 14.629 1.82692 --21.0724 13.6413 2.02561 --21.9421 13.0763 1.78881 --22.791 12.7266 1.42813 --22.5489 13.4204 0.6979761 --22.5506 14.2707 0.1187931 --22.1294 13.7172 -0.6949629 --22.9919 13.9234 -1.19015 --22.9355 13.2158 -1.9869 --22.2086 13.4632 -2.70325 --21.7641 12.721 -3.21914 --20.7798 12.7595 -3.30013 --20.0417 12.1756 -3.70404 --19.1801 12.2047 -4.16001 --19.3397 12.8714 -4.84206 --19.2116 13.3472 -3.97008 --19.5105 13.0772 -3.08555 --19.0718 13.7675 -2.67992 --18.5089 14.467 -2.08895 --17.8783 13.8531 -2.57886 --18.3345 14.5452 -3.08744 --18.7348 15.4627 -3.22581 --18.7648 15.7871 -4.15544 --19.5971 15.9225 -3.62038 --20.2367 15.5349 -2.94867 --21.0424 15.6029 -3.49934 --21.6068 14.8602 -3.78628 --22.3289 15.1333 -4.47335 --23.1823 15.2826 -4.89144 --23.6153 14.5158 -4.47327 --23.8314 14.3534 -3.56048 --23.9375 15.2556 -3.09432 --24.3321 15.1762 -2.18371 --24.3672 14.3527 -1.58666 --25.3829 14.2879 -1.74964 --25.4659 14.88 -0.8951009 --26.4019 15.0424 -1.02345 --26.9868 14.4858 -0.4004199 --26.8645 15.1911 0.2493721 --26.3235 16.1093 0.05859842 --25.8803 16.7781 0.6393861 --24.9563 16.7921 0.1940701 --25.0996 16.336 -0.6739559 --24.3119 15.9334 -1.15031 --23.8007 15.2316 -0.6280479 --23.9731 15.457 0.4097101 --24.8664 15.4716 0.8796181 --24.4259 15.0229 1.67603 --23.4921 15.1887 1.42569 --23.7305 14.4782 0.7219131 --23.3165 13.9112 1.47808 --23.0257 13.2915 2.2304 --23.7803 12.689 2.12232 --24.4119 12.0659 2.53427 --24.4182 12.6209 3.34293 --24.929 13.3691 3.80775 --25.4502 12.7318 4.36143 --25.8512 12.1795 3.5829 --25.4181 11.5205 4.12192 --25.9251 10.6986 4.04321 --25.5372 9.77124 4.11009 --26.2067 9.07982 4.1542 --25.8902 8.35485 4.69446 --25.8821 8.37883 5.70717 --25.8623 7.53283 6.09484 --25.4361 6.86883 6.53671 --24.6974 6.41979 7.02067 --23.87 6.99475 6.91026 --24.5923 7.64689 6.62208 --24.1649 8.35164 6.10246 --24.6057 9.09881 6.64412 --24.9698 8.72895 7.5009 --25.7037 8.18324 7.88089 --26.3136 7.59813 7.27027 --26.3394 7.03508 8.04692 --26.3881 6.98992 9.08835 --25.9138 6.30267 9.57715 --25.8675 6.16545 10.5967 --26.8063 6.26047 11.0099 --26.5931 6.72695 11.8751 --26.2179 6.90624 12.7936 --25.2465 7.30104 13.047 --25.3453 8.31153 13.0389 --24.4232 7.91459 13.0303 --23.5092 7.90253 13.441 --22.9538 7.01711 13.4548 --22.5872 7.50755 12.74 --22.2369 6.61735 12.8477 --22.0503 6.73493 11.8281 --21.1634 6.85252 12.1497 --20.7454 7.38964 12.8935 --21.2391 7.74877 13.665 --20.7657 8.39357 14.2468 --20.1741 9.05597 13.7239 --19.2922 8.84092 13.4098 --18.2613 8.61245 13.4545 --17.3313 8.55324 13.5982 --16.6771 8.09225 14.1734 --16.8749 7.73011 15.0722 --16.5035 8.40804 15.7052 --17.056 7.85696 16.3241 --17.6971 7.29309 15.6975 --17.7149 6.31407 16.0366 --16.7403 6.38689 15.7 --15.9321 6.98927 15.6124 --16.0061 7.2112 16.6014 --15.8823 8.17923 16.8116 --15.4259 8.92929 17.3787 --14.8292 8.17444 17.7032 --14.2908 8.94322 17.4345 --14.6731 9.68795 18.0248 --15.5522 10.0785 17.6068 --15.6188 10.6859 18.4356 --16.6778 10.5182 18.1317 --17.4791 10.0612 17.7321 --17.8909 10.0258 16.8248 --17.921 8.96961 16.7033 --18.555 8.81343 17.3734 --19.2952 8.17621 17.3342 --19.7527 8.20408 16.4947 --20.3705 7.45076 16.1219 --21.2392 7.09885 15.9159 --21.7878 6.86279 15.1013 --21.2726 6.03072 14.8494 --20.919 5.1416 14.4963 --20.5809 4.2791 14.1208 --19.6913 4.65939 13.9702 --19.9715 5.59716 13.9264 --19.9639 6.43817 13.368 --19.2771 6.75974 13.9822 --18.9022 7.18996 13.1897 --19.5178 6.95863 12.452 --19.8683 7.78218 11.9343 --19.8172 8.63613 11.4069 --20.1734 9.56271 11.4286 --19.5866 10.4284 11.5639 --18.8471 10.3077 10.854 --19.6518 10.3152 10.3084 --20.2489 11.0885 9.95757 --19.8349 11.1896 9.1057 --19.648 11.9471 8.55018 --18.784 11.6062 8.86745 --18.3999 12.4673 8.40962 --18.4576 13.2196 8.9674 --17.482 13.2973 9.19661 --17.3843 12.3167 9.09221 --17.0247 12.2152 8.23006 --16.5096 12.9649 8.39694 --16.0057 13.0896 9.24742 --15.47 13.386 8.45323 --14.5254 13.2475 8.13213 --14.5648 12.2852 7.97273 --14.248 11.3098 8.32196 --14.136 10.5755 9.05648 --13.5737 10.3379 8.28268 --13.4713 10.507 7.31698 --12.5268 11.0092 7.42202 --12.8953 11.1881 6.46385 --13.8749 11.0223 6.13864 --14.156 11.5154 6.87835 --15.087 11.7657 6.87356 --16.0105 11.4358 6.56211 --16.887 11.166 6.2063 --17.7985 11.4229 5.8213 --18.6831 11.1254 5.36312 --18.7592 12.0543 5.62443 --19.2681 12.7588 5.11956 --19.8938 11.9562 5.15318 --19.9173 12.4085 6.09814 --20.735 11.8197 6.16165 --20.9851 11.0521 5.59494 --21.605 11.6003 6.01024 --22.1693 11.3284 6.80579 --21.9585 12.1164 7.27986 --21.8408 12.9514 7.87306 --21.4309 13.6178 8.55351 --22.2791 14.1324 8.41686 --22.9403 14.095 7.61227 --23.0426 13.4 6.9402 --23.8973 13.3357 7.43953 --23.6753 13.1139 8.36916 --24.5475 13.5451 8.42096 --24.2539 14.3101 8.93708 --23.5541 14.6482 8.27878 --23.4007 15.3319 7.53493 --23.3954 15.6122 8.4527 --22.739 15.3695 9.11169 --21.8491 15.5739 8.60609 --22.0091 15.272 7.63976 --21.585 16.0737 7.29546 --20.7148 16.5114 7.05836 --19.9115 16.9825 7.38713 --19.2248 17.1676 8.00019 --18.6335 16.3387 8.01078 --19.5078 16.3171 8.63004 --19.0149 16.9145 9.22063 --18.1045 17.3256 9.20764 --17.7458 17.2574 8.23598 --17.3275 16.4184 7.80737 --17.9038 16.6816 7.02377 --16.8832 16.6372 6.79607 --16.2193 16.0582 7.018 --15.6133 15.7253 7.79258 --15.6229 15.1301 8.6298 --15.0039 14.7373 9.31337 --14.0242 14.3474 9.4133 --13.6635 13.4528 9.65456 --12.9142 14.0499 9.30707 --12.6699 14.0819 10.3109 --13.1564 14.062 11.1319 --13.45 14.0443 12.1246 --12.9146 14.81 12.5125 --12.7008 13.8253 12.7662 --12.1545 14.2783 13.5278 --11.2733 14.1245 13.2201 --10.5426 14.812 13.0884 --11.1482 15.245 13.7764 --11.0641 15.9947 14.4443 --10.4815 16.8227 14.3761 --9.98879 17.0668 13.5391 --9.05994 17.3959 13.6144 --8.19289 17.4039 13.181 --7.65756 17.2894 12.3649 --7.16487 16.5748 12.9074 --6.98068 15.603 13.1991 --7.67139 15.5444 13.8697 --8.28259 16.1781 13.3888 --8.33855 15.4953 12.7495 --8.89007 14.7235 13.0004 --9.60722 14.8262 13.6606 --8.77268 14.8758 14.1918 --8.03127 14.1437 14.0803 --7.20942 13.5155 13.8929 --6.2819 13.9041 13.8605 --6.83052 14.1727 14.6781 --5.92842 14.657 14.598 --5.77372 13.6693 14.7089 --5.75952 12.8729 14.0547 --5.58857 12.9468 13.0404 --5.10265 12.0979 12.9197 --5.88789 11.8027 12.3595 --5.92109 12.7766 12.1148 --6.57022 13.4384 12.2217 --6.97838 14.2192 11.7786 --7.95746 14.2366 11.6211 --8.626 14.7911 11.1321 --8.96517 15.0432 10.2731 --8.57396 15.5019 9.44626 --7.96744 16.0681 8.78005 --8.20721 17.0102 9.00009 --7.42603 17.6826 8.87803 --6.74053 16.9046 8.90941 --6.14497 16.2155 9.00159 --6.85879 16.1485 9.75054 --7.55159 16.822 10.003 --8.31841 16.9826 10.6294 --9.12416 16.3801 10.2891 --10.0102 16.0504 10.0585 --9.93582 15.6495 10.968 --10.8388 15.4002 11.4115 --11.4594 16.1693 11.5813 --11.2778 15.574 12.3644 --12.1019 16.1606 12.5878 --12.6767 16.6684 11.9149 --13.5802 16.9518 11.4864 --14.0161 16.8458 10.6048 --13.6635 16.4451 9.75534 --14.077 16.6095 8.9101 --14.7558 16.9514 9.4831 --15.0319 17.4544 10.28 --15.9202 17.087 10.5756 --15.4991 16.2211 10.3806 --15.2889 16.548 11.2732 --15.194 16.4643 12.3621 --15.6553 15.9154 13.0805 --15.2944 16.243 13.8931 --14.4844 16.2308 13.39 --14.0201 16.9981 14.0054 --13.6357 17.8312 13.7303 --12.9477 18.5798 13.6604 --13.8287 18.8912 14.1531 --14.3676 18.6614 14.9535 --13.7809 18.5327 15.7608 --13.5159 19.4704 15.5759 --13.4606 20.2137 16.1982 --13.4157 21.049 16.6962 --12.4002 20.8872 16.5409 --12.0948 20.7366 15.4981 --12.7483 20.8652 14.7679 --12.2798 20.1365 14.344 --12.2062 19.2142 14.7405 --11.3736 19.4835 15.1831 --10.4242 19.4571 15.5601 --11.0002 18.6398 15.4126 --10.4488 18.0537 15.8184 --10.1777 17.0319 15.7714 --10.6429 16.1411 15.8823 --10.5366 15.1479 15.9519 --10.8437 14.6083 16.7023 --9.90431 14.7944 17.078 --9.85153 13.9508 17.5722 --9.56544 12.9779 17.7015 --10.3984 12.7535 17.2475 --10.4571 13.4697 16.5361 --9.52556 13.4076 16.6856 --9.26236 14.2916 16.1494 --9.37813 15.2612 16.3747 --8.38562 15.4282 16.711 --8.48184 15.6856 17.6591 --9.04587 16.5333 17.8117 --8.72542 17.4947 17.5006 --9.13356 17.9715 16.7171 --8.40605 18.5871 16.3313 --7.66544 18.4304 15.6566 --7.12335 18.4769 16.4799 --6.29528 18.4865 15.9011 --5.39158 18.6192 16.3981 --4.58314 18.2498 15.9979 --3.71007 17.7153 15.9009 --3.46745 17.7477 14.898 --4.28655 17.0509 14.6446 --3.99694 16.1035 14.5151 --4.31983 15.8808 15.4774 --3.49901 15.3249 15.5872 --2.95548 14.7453 16.1881 --2.85346 13.981 15.5902 --2.98141 13.2149 15.0277 --2.8911 12.3545 14.5577 --3.44351 13.0338 13.9651 --2.9431 13.0783 13.076 --2.55568 13.7207 12.4316 --3.45137 14.125 12.6074 --4.22841 14.3716 13.1864 --5.1837 14.7054 13.0432 --5.2242 15.7048 12.9008 --5.84823 15.3585 12.2435 --6.24252 15.3934 11.2625 --5.23606 15.3105 11.2369 --4.94791 16.1198 11.7909 --4.06508 15.9562 11.3657 --3.29488 16.0104 10.73 --2.79668 16.7057 11.3276 --1.90597 16.2979 11.074 --1.17183 16.9147 11.2801 --0.528299 16.6144 10.6304 -0.386695 16.8347 10.5259 -1.24483 16.7373 11.1079 -0.807577 15.824 11.2417 -1.00112 15.0994 10.5336 -0.827965 14.2257 10.9292 -1.04077 14.2725 11.8933 -0.82922 14.3329 12.8334 -0.265262 13.7264 13.4105 --0.145116 14.4998 13.8882 -0.234522 15.2684 13.3393 -0.838451 15.9264 12.999 -1.61164 16.198 13.5262 -2.58748 16.3696 13.8902 -2.53291 16.9452 14.7124 -1.91124 16.1443 14.8088 -2.48864 15.6801 15.4017 -2.85488 15.0965 16.1046 -3.19848 15.4336 16.9883 -3.37567 15.7194 17.9336 -3.68576 15.6472 18.9038 -3.73133 16.4755 19.5336 -2.97927 16.6775 18.8444 -2.3151 16.0307 19.2025 -1.42982 15.4404 18.99 -0.686562 14.7958 19.1064 -0.185258 14.1025 18.4768 --0.02865873 13.7737 17.5867 -0.549877 13.2132 17.0376 -0.35408 12.9203 16.0825 -1.23961 12.8438 16.4375 -2.22795 12.5609 16.3193 -2.8305 12.452 15.6038 -3.05241 12.2764 14.6807 -2.75195 12.9566 14.021 -3.66967 13.1078 13.6776 -4.23362 12.4455 13.3202 -5.19663 12.2563 13.0821 -4.69977 11.3401 13.1315 -5.5189 10.774 13.3025 -6.45332 10.6969 12.8958 -7.04664 10.6529 13.6536 -6.65558 11.5059 14.0257 -6.69998 12.1839 13.3709 -6.71824 13.0966 13.7324 -7.05121 14.088 13.582 -7.86337 13.6618 13.9823 -7.6852 14.3234 14.7008 -8.23142 14.8411 14.1352 -7.68516 15.5874 14.4377 -6.99505 15.7995 15.1716 -6.60596 16.4343 15.7577 -7.01105 17.0814 16.3325 -6.27136 17.6878 16.7447 -6.20135 17.8799 15.7463 -5.31077 17.447 15.6763 -4.94453 17.4954 14.7145 -4.97427 18.378 15.2491 -4.73987 18.0723 16.1844 -3.77326 17.6909 16.0876 -2.7631 17.3667 15.8566 -3.26067 17.0428 16.7168 -2.41126 16.4844 16.4742 -1.43 16.5098 16.6895 -0.726538 16.1897 17.3227 -0.338607 16.2627 16.3811 --0.340568 16.7954 15.871 --0.07459183 17.5418 16.475 --0.59678 17.3296 17.299 --0.50361 17.9657 18.0093 --1.11964 17.7331 18.7979 --1.84589 17.0462 18.8015 --2.50168 17.2567 19.4967 --3.23881 16.8432 19.0173 --3.77709 16.0569 18.7703 --3.64453 16.1423 17.7281 --3.90108 16.2293 16.7888 --4.85859 16.2068 16.6398 --4.32727 15.3166 16.5973 --4.54688 15.2931 17.6156 --4.30761 14.4432 17.0892 --4.89151 13.9237 16.3779 --4.85531 13.0398 16.8944 --4.59658 12.1778 17.3483 --4.57442 11.3451 17.9624 --4.35027 11.9708 18.7095 --4.86944 12.6624 19.2308 --5.70099 13.0731 19.5085 --5.59782 12.6426 20.3648 --4.60837 12.6136 20.685 --3.85789 12.7689 21.3312 --2.93737 12.6661 21.1216 --2.81741 13.2868 20.3856 --3.10154 14.1308 20.8294 --3.87658 14.3672 20.1952 --3.18628 15.0192 20.0057 --3.05176 15.8248 19.4832 --2.35921 15.6286 18.9129 --2.13738 15.2307 18.0519 --1.20429 14.9701 18.3182 --1.55634 14.7108 19.1984 --0.805312 14.3251 19.6892 --1.14344 15.2517 20.0725 --0.119287 15.5422 19.9042 --0.36607 16.3919 19.4238 -0.218311 17.2113 19.5215 -0.346517 17.6086 18.5822 -0.762423 18.5307 18.3856 -1.00527 18.7467 19.3784 -1.69244 18.815 20.0727 -1.61412 18.082 20.702 -1.07048 17.2656 20.4804 -0.824042 16.9264 21.4494 -0.08582117 16.3527 21.3355 --0.688262 16.5827 20.7341 --0.780652 17.3891 20.1664 --1.4795 17.9024 20.6411 --2.27095 18.1667 20.0808 --2.72659 17.764 20.9109 --3.66608 17.4102 21.1872 --3.80204 16.4528 20.8775 --4.66378 16.0681 20.5835 --4.8135 17.0747 20.4427 --5.13339 16.9208 21.3677 --6.11843 16.622 21.2725 --6.94947 16.0064 21.2379 --7.51166 16.0827 22.0957 --8.35459 16.5282 21.7075 --8.50244 15.5476 21.901 --8.46655 14.6384 21.4204 --7.86248 15.1912 20.8568 --7.90182 15.0691 19.8211 --8.37037 14.2333 19.4651 --8.29704 13.4427 20.0026 --7.43897 13.4211 20.6086 --8.23265 13.6654 21.1192 --7.31675 13.7893 21.5215 --7.25485 14.7595 21.762 --6.79238 14.1726 22.5461 --7.23238 14.0376 23.4248 --7.24069 14.8912 23.9504 --6.54127 14.5151 24.5538 --5.88258 15.2255 24.7757 --4.94877 15.2131 24.4247 --5.37139 15.5978 23.5777 --5.37452 16.1942 24.3427 --5.51242 16.6954 25.2287 --5.04655 17.2975 24.5667 --5.14016 18.1517 24.2719 --5.81691 18.6789 23.7819 --6.73069 19.2107 24.0555 --7.41599 19.26 24.7329 --7.87022 19.1669 25.5419 --8.27463 19.823 26.1166 --8.30631 20.8405 26.111 --9.31349 20.6029 25.8025 --10.2905 20.4134 25.7888 --10.2037 19.8813 24.9397 --9.87627 18.8644 24.9883 --9.67419 18.7185 24.0558 --10.2779 17.914 23.837 --9.86146 17.5132 23.019 --10.0957 16.5405 23.0317 --10.7712 15.8827 23.2531 --10.1436 15.5172 23.9845 --10.2324 14.558 24.1485 --9.58726 14.5299 24.9397 --9.37194 14.6121 25.9783 --9.62032 14.2507 26.8247 --10.3952 13.6669 27.1437 --10.6463 12.8703 27.763 --11.2845 12.2594 27.375 --10.5351 11.6409 27.4895 --10.017 10.9889 26.9377 --10.5975 10.529 27.5968 --11.2831 9.7591 27.4231 --10.7157 9.15571 26.942 --10.0847 8.38955 27.0552 --9.73312 8.43277 26.0879 --10.2059 8.28163 25.2074 --10.6597 7.67908 25.7945 --9.9097 7.13266 26.0911 --10.0345 6.9663 27.0687 --9.03112 6.88526 27.2665 --8.82971 7.3601 26.4405 --8.12374 7.46326 25.7888 --8.89146 7.64394 25.1789 --9.12288 8.2631 24.4524 --8.59247 9.01232 24.0349 --7.65658 8.77161 24.1142 --7.4076 7.89838 23.7247 --8.27022 7.81844 23.2961 --8.48534 7.44544 24.1641 --9.35665 7.68762 23.5703 --10.1939 7.11957 23.7268 --9.50617 6.48509 23.8388 --10.1321 5.93411 24.422 --10.9152 5.5422 23.812 --11.3791 5.83057 24.6021 --11.5888 4.86936 24.4333 --11.3926 4.98143 25.4291 --11.1943 4.63544 26.3195 --11.5296 4.94264 27.2556 --10.6465 4.71999 27.7355 --9.64945 4.72284 27.8732 --9.58739 5.74216 27.6969 --9.15043 6.22818 28.4825 --9.91748 6.74908 28.3092 --9.25988 7.33337 28.6391 --8.45 7.50959 29.2634 --8.26468 7.00572 30.022 --8.58737 6.11286 29.7657 --7.90935 5.37691 29.6679 --7.92276 4.45147 29.3318 --8.41873 5.1656 28.7733 --8.27556 5.52567 27.8693 --7.35548 5.90001 28.1699 --6.56946 6.50166 28.1443 --6.30949 6.86527 27.2232 --5.73822 7.62067 26.8621 --6.10448 8.53336 26.8803 --6.49722 9.3667 27.1806 --7.40786 9.72059 26.9601 --7.45054 8.81854 27.3262 --7.94959 9.5869 27.7374 --8.47139 10.365 27.7188 --8.90216 10.6466 26.8866 --9.2844 10.3427 26.0088 --8.78512 10.6915 25.252 --9.11905 11.4863 25.8133 --8.46718 12.1411 26.1402 --7.88891 12.2382 26.9795 --7.89813 12.7563 27.8246 --7.68476 12.3442 28.7757 --8.14219 12.9307 29.4364 --7.44078 13.4392 28.9339 --6.47496 13.2427 28.7759 --6.36921 14.1393 28.2426 --6.95787 14.8775 28.5838 --6.82252 15.0671 27.5782 --7.21055 14.3391 27.1057 --7.07835 14.8096 26.2124 --7.38949 14.3575 25.4073 --7.78507 13.502 24.9861 --7.21225 12.7466 25.0678 --7.85074 12.5767 24.2857 --7.67553 12.6739 23.3704 --8.69544 12.8511 23.3331 --9.29841 13.1462 22.5553 --9.32475 14.0062 22.0615 --10.1832 13.6839 22.5201 --10.775 12.853 22.5391 --11.7399 13.0367 22.7952 --11.0081 13.4303 23.4196 --11.752 13.7055 24.0221 --11.877 14.3786 23.3001 --11.8261 14.7629 22.3423 --11.0113 14.3669 21.907 --11.1206 13.5911 21.3335 --10.9593 14.0013 20.4239 --11.749 14.5106 20.1334 --11.5972 15.5032 19.9772 --10.8026 16.04 20.3984 --10.4304 16.7902 21.0268 --9.62272 17.3794 21.2207 --9.08679 18.1847 21.4167 --8.71931 19.037 21.6905 --9.15964 19.9298 21.7145 --9.22379 19.8998 20.69 --9.58439 20.5615 19.9389 --10.4929 20.1667 19.8993 --11.3644 20.656 19.6432 --10.7333 20.9026 18.8673 --10.8593 20.4903 17.9141 --11.3916 19.7509 17.4479 --10.5613 19.2566 17.6988 --10.7844 19.106 18.7282 --10.4148 18.2184 18.3312 --10.8064 17.273 18.4647 --11.4186 16.5512 18.6024 --12.0162 15.9261 18.0243 --12.5256 15.2488 18.5891 --13.4478 15.472 19.0047 --14.1135 15.2872 18.1791 --15.0066 15.1557 17.7208 --14.7781 14.1801 17.6872 --15.2625 13.3551 17.5449 --14.8851 12.8353 16.8242 --13.9499 12.362 16.9257 --13.5383 13.0428 16.3611 --13.6088 12.7353 15.4402 --12.8933 12.8591 14.727 --12.4887 12.3143 15.5195 --11.6162 12.3067 15.1164 --11.1751 12.6006 15.9511 --11.4776 12.4802 16.8523 --12.4121 12.3243 16.7223 --12.7809 12.7162 17.4788 --12.7912 13.5059 16.8618 --12.1356 13.7076 17.5817 --12.7888 14.4745 17.3984 --13.6732 14.6349 16.873 --13.179 14.8563 16.06 --12.6793 15.6412 15.6744 --12.2449 14.8953 15.0648 --12.3185 13.9296 15.1516 --13.2074 14.1845 14.7177 --14.2425 14.1984 14.9103 --14.5828 14.8819 15.5581 --14.316 15.8535 15.2641 --15.1631 16.4316 15.0817 --16.0766 16.3278 15.3044 --16.6604 15.5164 15.4091 --17.3376 14.8604 14.9808 --18.1667 14.475 14.5652 --19.0187 14.7234 14.9343 --19.583 14.1536 15.5205 --19.8463 13.4387 16.0107 --18.9629 12.8297 16.1806 --19.1386 11.8046 16.1918 --18.2131 11.5093 15.9648 --17.7369 12.2524 15.5134 --16.7936 11.9571 15.5616 --16.3299 12.7826 15.2521 --15.7132 13.5462 15.5829 --16.5108 13.3054 16.1483 --15.6732 13.6171 16.6448 --16.3137 14.3486 16.6398 --15.8638 15.2298 16.6701 --15.6635 16.2157 16.6935 --15.3727 17.0416 16.2747 --15.0865 17.5259 15.4751 --15.7871 18.2198 15.3505 --15.3271 19.1155 15.3146 --16.2434 19.2611 14.9797 --16.7097 18.9534 15.7695 --17.5659 18.5002 15.8649 --17.5395 19.487 15.7356 --17.6871 20.1054 16.5296 --17.6724 19.2189 16.9308 --17.5602 18.4719 17.5933 --17.7957 18.4445 18.5929 --18.305 17.6112 18.6374 --18.1872 16.673 18.8222 --18.2193 16.4391 17.8813 --18.9028 17.16 17.8339 --19.2283 16.7168 16.9826 --18.9506 15.9568 16.4447 --18.5746 15.1322 16.2332 --18.8276 14.8532 17.1804 --18.7575 15.0307 18.1254 --17.8326 15.14 18.3704 --16.9473 14.6204 18.1047 --16.2059 14.884 18.6507 --16.2432 14.5058 19.5919 --15.6099 13.9464 18.9756 --14.6 13.8912 18.9512 --13.9923 13.0595 18.8172 --13.5292 13.425 19.5613 --13.993 13.1978 20.3636 --14.6867 12.6162 20.7416 --15.6073 12.3189 20.9675 --15.0435 11.5698 21.0191 --15.9571 11.3637 21.1133 --15.4662 10.5029 21.4542 --15.9484 10.3951 20.5226 --16.3642 10.0661 21.358 --16.1419 10.185 22.3113 --16.0294 11.1358 22.6692 --16.9598 10.8475 22.5855 --16.6693 11.3827 23.3619 --16.4477 10.7754 24.1139 --17.1124 10.8549 24.7868 --17.7863 11.1782 24.0938 --18.7602 10.816 23.9367 --18.5658 10.0266 23.3521 --19.1886 9.47953 23.9322 --19.8598 10.1438 23.6414 --19.5933 10.6886 22.8562 --19.6146 10.1273 22.0806 --18.706 10.3396 21.7782 --18.6018 10.0445 20.8997 --18.9033 9.17041 20.6803 --18.1376 8.5393 20.4996 --18.9054 8.00844 20.1879 --18.1587 7.74695 19.532 --17.1859 7.75635 19.8588 --17.1805 7.76995 18.8747 --17.1921 7.58457 17.9073 --16.9178 8.50808 18.1169 --17.1231 9.06721 18.8469 --18.0986 9.21289 18.5359 --18.7347 9.6992 18.0076 --19.1564 10.2727 18.8313 --18.7465 10.9604 18.2588 --18.8217 11.7192 18.9407 --18.8928 11.5145 19.9152 --18.4903 12.2012 20.4674 --17.6254 12.7732 20.6308 --17.4326 13.5587 20.1046 --16.4533 13.6925 20.2607 --16.4676 13.3188 21.1241 --16.5107 13.8741 21.9462 --15.6627 14.4111 21.752 --14.8775 13.7723 21.4931 --14.2863 14.3221 20.7981 --13.3127 14.178 20.7393 --13.3767 15.1493 20.3617 --12.5997 15.7726 20.2586 --12.155 16.693 20.3165 --11.8306 17.6467 20.4318 --11.8732 18.5882 20.6413 --12.7358 18.2127 20.7232 --13.1773 17.3858 20.2496 --13.9549 17.0154 19.7743 --13.8654 17.8525 19.2735 --14.0577 17.6219 18.3307 --13.7845 17.4361 17.3413 --14.3983 18.2368 17.258 --15.1951 18.3822 16.6477 --16.0136 17.9061 16.7761 --16.6729 17.2911 16.4149 --17.5746 17.208 15.93 --18.4328 17.4644 15.4581 --18.3357 16.7684 14.7144 --18.045 17.6165 14.1574 --18.1341 18.3125 13.4303 --18.3734 17.6653 12.6935 --17.6663 17.8491 11.9878 --16.8991 17.2766 11.6611 --17.4872 16.7457 11.0615 --17.1805 17.0327 10.1114 --17.7324 17.8299 10.3488 --18.6746 18.0004 10.3405 --19.0055 18.5259 9.58436 --18.5974 19.4175 9.55676 --18.7359 20.4072 9.37613 --19.0353 21.2985 9.78009 --18.3791 21.2753 10.5014 --18.5936 22.0402 11.1632 --18.917 22.9438 11.4671 --18.1151 22.4043 11.9458 --17.6567 22.4105 12.7858 --17.1338 23.2648 12.6985 --16.8677 23.311 13.6922 --16.3439 22.8639 14.5396 --16.171 21.8763 14.4748 --16.2591 22.3087 13.5273 --15.632 22.5935 12.8258 --15.4894 23.4592 13.1395 --15.3173 22.6868 13.778 --14.7481 22.7939 14.5766 --14.9006 22.827 15.5538 --14.8145 23.835 15.3272 --14.0736 24.1743 15.953 --13.9518 25.1392 15.7091 --13.2104 25.7307 16.1456 --12.4487 26.1901 16.4891 --11.9071 25.5218 16.0092 --11.4205 25.4112 16.9006 --11.9475 25.8285 17.6469 --11.277 26.5033 17.9087 --10.7053 27.3219 17.8562 --9.76829 27.2794 18.1556 --10.3519 26.9594 18.9083 --9.94576 26.261 18.4027 --9.38996 25.6628 19.0171 --9.28986 24.8435 19.6535 --8.55894 24.1343 19.5846 --8.27845 23.5274 20.2925 --9.25769 23.3377 20.5657 --10.202 23.2442 21.0384 --11.1574 23.3491 20.7525 --12.1588 23.3874 20.9074 --12.4513 22.6004 21.3801 --12.9049 22.4265 20.5409 --13.6599 22.6359 19.959 --13.9145 23.0959 20.8372 --14.7721 22.6526 20.8068 --14.9544 22.2173 19.9097 --14.7328 22.6622 19.0809 --14.9607 23.3032 18.2774 --14.5427 22.6814 17.6736 --15.4136 22.7159 17.2668 --16.4153 22.7397 17.1208 --16.5893 22.4149 18.1155 --15.9289 22.7518 18.7312 --15.9244 21.7882 18.958 --15.5509 21.1278 18.217 --14.7189 20.9664 17.5766 --14.6613 21.0822 18.5472 --15.0285 20.2393 19.0311 --15.3518 19.3254 18.6501 --15.9325 18.7599 19.2964 --15.7713 18.2651 18.4171 --15.6912 17.6564 19.1452 --15.2923 16.7898 19.2253 --15.4367 16.6545 20.151 --15.9839 15.9609 20.6077 --16.6227 16.7121 20.7775 --17.4859 17.1689 20.5891 --18.4602 16.743 20.7645 --18.3479 16.8156 21.7094 --19.0509 17.5038 21.5016 --19.7257 16.977 22.1125 --19.7439 16.8085 23.1147 --20.6924 16.5805 23.3813 --21.4412 16.4257 22.8399 --20.7082 15.7547 22.641 --20.6844 14.829 22.283 --19.9474 14.961 22.9103 --19.7388 14.0187 22.9859 --19.8466 13.1608 22.4646 --19.4046 13.1681 23.4718 --19.1536 13.9338 23.962 --18.5485 13.2238 24.0471 --18.0648 13.8546 23.4377 --17.5799 14.5686 22.9081 --17.6619 14.8168 23.8613 --18.2578 15.4619 24.2781 --17.9582 16.4469 24.109 --17.6755 16.9236 24.8957 --18.5215 16.9373 25.4714 --19.4183 17.338 25.1469 --18.8808 17.9821 25.637 --18.6362 18.6545 24.9821 --19.5073 18.3459 24.7167 --20.1164 18.8315 23.9816 --19.4923 18.3585 23.3881 --18.8849 17.6557 22.9788 --18.2202 17.8708 22.2271 --17.5589 17.1464 22.1975 --17.2932 17.5585 23.0651 --16.5432 17.7389 22.3837 --15.7144 17.9381 22.9173 --16.3513 17.6815 23.6964 --16.0213 16.7027 23.7297 --15.2124 16.1975 23.5581 --15.2011 15.7188 22.7401 --14.8047 14.8412 22.9806 --14.1778 14.1342 23.2934 --13.1686 14.0071 23.3134 --12.6884 13.2599 23.8103 --13.2402 13.1828 24.7196 --12.9157 12.7744 25.5448 --12.1142 12.5019 26.0817 --12.4625 11.8811 26.7922 --13.317 12.4758 26.6899 --13.7725 11.7677 27.2093 --13.4431 11.0788 26.6688 --13.0654 10.2098 26.3977 --12.7548 10.4749 25.5205 --12.8074 11.4701 25.6319 --13.1337 11.6686 24.729 --12.5095 11.0255 24.1895 --11.5039 10.9275 24.3846 --10.7034 11.2197 24.9484 --10.4626 10.3553 25.4186 --9.9755 10.3003 24.5521 --9.91432 9.29653 24.4089 --10.857 8.89677 24.5524 --11.3036 9.26059 23.7477 --11.8072 9.51852 22.9215 --11.7967 8.56454 23.2307 --11.3209 7.79167 22.9254 --10.7523 7.40492 22.248 --11.5007 6.99869 21.7899 --12.0769 7.31457 20.9871 --11.5715 7.9607 20.44 --11.4073 8.98442 20.5984 --11.3918 9.94881 20.897 --12.2319 10.4451 21.1892 --13.0199 11.055 20.982 --13.3564 11.2534 19.9807 --13.7865 10.5222 19.5117 --13.4502 10.5107 18.5976 --13.043 10.4438 17.749 --12.2273 10.0108 17.4723 --12.5577 9.08826 17.5507 --11.6459 8.66923 17.4206 --11.6707 9.36542 18.1345 --11.117 10.0741 18.4398 --10.8395 9.95574 19.3871 --9.90197 9.49041 19.2377 --9.11125 9.28621 19.9098 --8.4818 9.57175 19.2234 --8.42459 10.3954 18.6877 --8.57474 11.3183 19.1904 --8.74988 12.2759 19.056 --9.40394 12.3205 19.7482 --10.4485 12.3756 19.5622 --10.7964 12.7804 20.4525 --10.5762 12.0403 21.0676 --10.3543 11.1889 20.529 --9.38529 11.3239 20.5157 --8.46428 10.9455 20.5807 --7.50961 11.1828 20.2997 --6.83598 11.6451 20.7898 --6.79848 12.1087 19.9114 --7.01947 12.3553 18.8988 --6.57618 12.6541 18.0601 --6.68889 11.9181 17.3753 --6.43095 12.5005 16.6678 --6.09319 11.6329 16.3833 --5.70758 11.1032 15.6192 --5.4642 10.1379 15.5568 --5.73957 10.029 14.6754 --5.83837 10.6101 13.8236 --6.0324 9.76151 13.3437 --6.5066 8.92616 13.7816 --6.12758 8.49811 12.9124 --5.58692 7.70963 12.5082 --5.65621 7.29758 13.4577 --6.23639 6.82122 12.8195 --6.52923 6.18239 13.4826 --7.12281 6.47546 14.2025 --7.51973 6.02518 13.4423 --7.62218 5.09288 13.2347 --7.0392 4.28759 13.3086 --6.41266 3.61001 12.9435 --6.82261 4.09686 12.1687 --7.80549 4.20824 11.9885 --8.30621 3.41747 12.1095 --9.2627 3.54989 12.316 --10.023 4.08509 12.4124 --9.72938 3.90804 13.3742 --10.0912 2.96597 13.2832 --9.15341 2.98966 13.5886 --8.59627 2.24224 13.5587 --7.60002 2.23444 13.4752 --6.63667 2.17544 13.41 --6.98481 1.4074 13.9763 --6.9083 0.5065679 13.4237 --6.9112 0.9622379 12.596 --7.53448 0.7725789 11.9144 --7.60953 1.6602 11.4576 --8.36788 1.93418 12.1355 --9.34165 1.94978 12.4718 --10.1182 1.22617 12.4151 --9.66928 0.3470699 12.4145 --10.0608 -0.3770331 13.0348 --10.8053 0.04534363 13.5136 --10.9185 -0.2201981 14.4826 --10.0884 -0.8247281 14.357 --9.89581 -1.72135 13.9119 --10.3052 -2.20956 14.6204 --9.43827 -1.7697 14.6702 --9.29361 -2.75503 14.7466 --8.7679 -2.93523 13.9322 --8.77967 -1.97943 13.6263 --8.00721 -1.71124 14.2108 --7.20527 -2.39233 14.3776 --6.28708 -2.46018 14.7517 --5.50978 -2.99763 15.0035 --4.87456 -3.32088 15.7476 --5.09218 -2.82564 16.6017 --5.67044 -3.31431 17.1573 --4.84077 -3.5213 17.587 --4.12491 -2.92833 17.0893 --3.70147 -2.38648 17.8064 --4.15076 -2.14764 18.6848 --5.00106 -2.15323 19.223 --5.76624 -1.47259 19.4341 --6.11242 -1.90146 18.5689 --6.56273 -2.51765 19.1764 --7.39541 -3.01351 19.5393 --8.09007 -2.91378 20.1831 --8.2729 -3.61092 20.8907 --8.15377 -4.62146 20.8853 --7.568 -4.93991 21.6478 --6.63677 -4.55956 21.5797 --5.85004 -3.95808 21.6858 --6.18667 -3.33517 20.9813 --6.18737 -3.78658 20.091 --5.53664 -3.81778 19.2804 --4.74382 -3.39137 19.5492 --4.48988 -4.11556 20.1403 --3.96259 -3.8037 20.977 --4.41188 -4.54418 21.4637 --4.04224 -5.35216 21.9567 --4.40963 -5.44066 22.9089 --5.38588 -5.64926 23.2517 --6.13691 -6.27672 23.4865 --5.57736 -7.13338 23.6287 --5.26086 -7.74733 24.3534 --4.76193 -8.5053 23.9714 --5.01191 -9.00159 23.1045 --5.48674 -9.15889 23.9406 --5.71304 -10.015 24.4442 --5.4502 -11.0022 24.3822 --6.33849 -11.3386 23.9728 --7.02374 -10.8667 23.4476 --7.53232 -11.2014 24.1847 --7.49145 -10.6107 25.0168 --6.9053 -11.4621 25.2611 --6.38879 -12.1357 25.8535 --6.36445 -11.198 26.0922 --5.92291 -10.3555 25.8464 --5.17424 -10.0078 26.3332 --4.17552 -10.1896 26.3951 --4.27346 -11.1812 26.4777 --4.42498 -11.7999 27.2648 --4.90142 -10.9772 27.4722 --5.30733 -11.2148 28.3398 --6.20028 -10.7248 28.3176 --6.33272 -10.5286 29.3213 --6.43742 -9.55612 29.1571 --7.29997 -9.20025 29.2828 --7.58897 -9.9788 29.8861 --6.93379 -10.0995 30.58 --6.14338 -9.92119 31.1486 --6.1572 -10.7217 31.7428 --5.82427 -11.5901 31.4013 --5.30131 -11.6555 30.5361 --4.93664 -10.7189 30.6573 --4.19201 -11.3324 30.9709 --3.68283 -10.5157 31.2255 --3.73708 -9.71466 30.5821 --4.44 -9.83453 31.3634 --3.94838 -9.294 32.0201 --3.18098 -9.11628 31.345 --2.39008 -8.55957 31.2029 --2.05082 -8.53588 32.1061 --2.26029 -8.27083 33.0851 --2.07005 -7.81418 33.9578 --2.96949 -8.29667 34.1874 --2.87032 -9.29739 34.5377 --3.18066 -8.5738 35.1983 --3.65129 -7.86996 35.7071 --4.32729 -7.48876 35.096 --5.23578 -7.74284 34.741 --5.35578 -6.726 34.8471 --6.05153 -6.76102 35.5926 --6.54671 -5.89182 35.2567 --6.68215 -5.98972 34.2487 --6.52886 -5.29829 33.5225 --6.88663 -4.53885 33.0493 --7.16786 -5.23523 32.4089 --8.06323 -5.48035 31.9662 --8.29513 -6.48819 31.8019 --8.82276 -6.89359 31.0891 --9.27165 -6.00209 30.9584 --9.80357 -5.40461 31.6331 --10.405 -5.39372 32.4776 --11.415 -5.11379 32.3357 --11.1509 -5.96425 32.7861 --11.5918 -6.63834 33.4712 --12.4635 -6.42018 33.8848 --13.1562 -6.45987 33.2074 --14.0476 -6.77484 32.8405 --14.3378 -7.0149 31.9364 --14.5929 -6.07239 31.7581 --15.4385 -6.07943 31.1631 --14.6744 -5.57146 30.7134 --15.2822 -4.82025 30.9771 --14.7682 -4.04592 31.1709 --15.084 -3.21782 30.6917 --14.112 -3.10347 30.7817 --13.9216 -3.18426 29.8556 --13.1466 -2.87235 29.3618 --12.5682 -2.92074 28.6379 --12.5167 -2.33895 27.8458 --11.7169 -2.29985 27.2916 --12.0668 -1.42706 27.0851 --11.1609 -1.30288 26.6055 --10.5427 -1.99737 26.7869 --9.74331 -2.47059 27.1014 --9.41825 -3.032 26.2967 --9.80622 -2.55707 25.5282 --9.44122 -1.90508 24.8764 --8.83089 -1.39274 25.4942 --8.6453 -0.8265411 26.2531 --9.56127 -1.1234 26.155 --9.71968 -0.2689041 26.6388 --8.83494 -0.1100241 27.0623 --8.1758 -0.8948181 27.1743 --7.27594 -0.7465051 27.6738 --6.7384 -1.54388 27.2822 --5.96771 -0.9817801 27.0766 --5.40222 -0.5206561 26.3983 --4.97203 -0.09070167 27.2626 --4.24461 0.4979579 26.7936 --3.38887 0.04514773 26.6222 --2.9279 0.9747779 26.6634 --3.2322 1.92719 26.5999 --3.84125 2.3788 27.2713 --3.39326 3.28384 27.4414 --4.11535 3.67397 27.983 --4.75974 4.08214 28.5839 --5.08527 4.21383 27.6826 --5.8542 4.41118 26.9439 --6.01378 3.82445 27.7835 --5.67777 2.99541 27.7152 --5.52844 2.80348 28.68 --5.03618 3.08359 29.472 --4.3058 2.43601 29.6745 --4.42237 1.52481 29.2594 --5.11775 1.03787 28.7661 --5.88508 1.18043 29.402 --6.06451 1.42617 30.3362 --6.70212 1.76528 29.6544 --6.24947 2.67021 29.7726 --6.03974 3.49465 30.1951 --6.7946 4.07921 29.7849 --6.05298 4.8147 29.7259 --5.20269 5.12236 29.349 --5.21677 5.85871 29.9603 --5.41315 6.78781 29.8875 --4.79568 6.81262 29.0268 --3.99514 6.66947 28.3858 --3.03944 6.46079 28.3659 --2.73542 7.34365 27.9838 --1.75812 7.2557 28.2258 --2.25347 7.04342 29.0599 --1.61236 6.25496 28.986 --1.02287 6.91168 29.4939 --0.451451 7.1928 28.7106 -0.365517 7.16305 29.3096 -0.730573 6.38164 29.7813 -0.227381 5.60288 30.2386 -1.17522 5.2819 30.0144 -0.527798 4.85559 29.3264 -1.30285 4.54081 28.7769 -1.77442 5.03089 28.0603 -2.00437 4.99447 27.117 -2.53116 4.7549 26.2939 -3.29996 4.29444 26.6396 -3.29535 3.46968 26.056 -3.30932 3.2663 25.0624 -3.16526 2.49723 24.4967 -3.78679 2.08986 25.2208 -3.4458 1.47527 24.4779 -2.48671 1.31702 24.7223 -1.95008 2.09493 24.3169 -1.35608 2.75267 23.8601 -2.0616 2.64606 23.1265 -2.00713 1.63868 23.3914 -2.00937 1.14744 22.5003 -2.59985 0.6195839 21.9239 -1.80939 0.8462109 21.3958 -1.85162 -0.1277821 21.6161 -1.02254 -0.7200291 21.9197 -0.690945 -0.7312221 22.9215 -0.403874 -0.8673551 23.8584 -0.434681 -1.50882 24.6346 --0.274303 -1.89818 25.2585 --0.639269 -2.74045 25.6398 --0.04237533 -3.49552 25.4272 -0.514925 -4.27574 24.9553 -1.15316 -3.50431 24.9077 -1.60065 -2.75995 25.3418 -1.99883 -2.9098 24.4127 -2.05443 -3.16592 23.4693 -1.33345 -3.77129 23.6844 -1.29112 -4.43999 22.9496 -0.322235 -4.35958 22.7196 -0.105746 -3.45459 23.1529 --0.362931 -2.87389 23.7947 -0.146905 -2.02739 23.5413 -0.44663 -2.24749 22.6242 --0.526826 -2.14007 22.4105 --0.622878 -3.00554 21.9627 --1.08994 -3.85938 21.9486 --1.12968 -4.37923 21.1123 --1.01048 -5.38815 21.1541 --1.76751 -5.03038 20.6074 --1.94746 -5.96863 20.2533 --2.26909 -6.36072 19.3439 --2.0392 -7.05389 18.658 --2.28634 -7.32747 19.5801 --1.62751 -7.22985 20.2615 --1.09849 -7.78448 20.9566 --0.218492 -7.36891 20.9073 --0.419421 -6.39214 20.514 -0.304016 -6.48977 21.2594 --0.28069 -6.40402 22.0212 --0.210638 -5.9323 22.9262 --0.716771 -5.1326 22.6556 --1.68668 -5.40062 22.5905 --2.61417 -5.76572 22.6832 --2.14844 -6.67534 22.4849 --1.75015 -6.63236 23.3474 --2.49746 -6.51173 24.0638 --3.3793 -6.60586 24.5469 --4.36157 -6.31374 24.9615 --4.47375 -5.64805 25.6552 --3.69084 -5.24956 26.2145 --3.89047 -4.7364 27.1186 --4.37352 -4.23448 27.8074 --4.29441 -5.18286 28.1244 --5.17571 -4.87955 28.1981 --4.7282 -4.52529 29.0677 --5.72619 -4.5132 29.0892 --5.54859 -5.22415 29.7358 --4.82587 -4.74857 30.2636 --5.42183 -5.28575 30.8639 --5.76328 -6.18681 31.2043 --5.75381 -7.1412 31.5102 --5.66724 -8.12792 31.6831 --4.91815 -7.36239 31.8159 --4.1578 -6.84564 32.1882 --3.47264 -6.3744 31.6824 --2.87729 -5.71147 31.2161 --2.12123 -6.21802 30.8012 --1.49863 -6.99656 30.7192 --0.845301 -7.36273 29.9408 --0.497765 -8.08031 30.5426 --0.524816 -8.764 31.3038 -0.208163 -9.21771 31.8504 -1.01749 -8.8485 31.4359 -1.17272 -7.85719 31.4748 -1.93303 -7.613 32.1547 -2.86436 -7.56703 32.507 -2.51494 -6.87016 33.0712 -2.85106 -6.25975 33.8482 -2.30752 -6.41459 34.6217 -1.51016 -5.96997 34.3861 -1.43944 -5.28215 35.0192 -2.33784 -5.01546 34.5743 -2.33009 -4.74999 33.6209 -2.73395 -5.14368 32.8468 -2.63126 -5.17544 31.8521 -2.88054 -4.79449 31.0063 -1.8996 -5.00915 30.982 -1.25565 -4.33824 30.5591 -0.58151 -3.69609 30.2306 --0.362328 -3.85429 30.4364 --0.35023 -4.60746 31.1467 -0.330081 -5.18736 30.6682 --0.18175 -5.73773 30.0651 -0.185889 -6.67063 29.8782 -0.811363 -7.14157 29.2376 -1.12166 -6.41543 29.9564 -1.40391 -5.9569 29.1649 -1.46552 -5.33913 28.3903 -2.32138 -5.27667 27.8152 -3.01919 -5.02694 28.4559 -3.4678 -5.92059 28.1798 -3.90833 -5.59594 28.975 -4.82014 -5.35005 29.3698 -4.93707 -4.75136 30.215 -4.41362 -4.10462 30.7744 -4.27884 -4.19642 31.7609 -3.56153 -3.59741 31.8484 -3.7201 -2.60856 32.1932 -4.04701 -1.94419 31.4713 -3.37178 -1.30375 31.511 -3.57398 -0.2698791 31.5979 -3.56605 -0.4208131 30.5606 -4.31313 0.01836233 31.008 -4.83208 0.7215209 30.5145 -5.34699 1.5726 30.4245 -4.85389 2.24517 29.9415 -4.52996 3.18367 29.7697 -4.32128 2.72043 30.6236 -3.51084 2.38909 31.0544 -2.75497 2.84588 31.5962 -1.90812 3.47994 31.7825 -0.929293 3.38519 31.7505 -0.196676 3.09466 32.3419 --0.316065 2.3669 31.8835 -0.200461 1.5933 31.7226 --0.608195 1.03412 31.6335 --0.395155 0.8490619 30.6816 --0.949291 1.29104 29.9099 --1.30035 2.05812 29.3079 --1.95375 1.93891 28.5546 --1.24183 2.22192 27.9019 --1.07515 3.01533 27.2496 --1.07866 3.57916 28.0733 --0.964031 3.73296 29.0427 --0.337105 3.35158 29.6822 -0.271269 3.51284 29.018 -0.736709 2.74606 28.4829 -0.446781 1.99857 27.8718 -0.108797 1.89724 26.9177 -0.777923 1.21703 26.7383 -0.924952 1.71474 25.8795 -0.618567 1.14264 25.0979 -0.378764 0.7466329 24.1631 -0.93713 1.23846 23.4462 -0.855474 1.63827 22.4858 -0.009510075 1.86773 21.9857 --0.710412 1.28226 22.3759 --0.276635 0.9320909 21.4944 --1.20145 0.7377259 21.1138 --1.83873 0.5309719 21.8034 --2.32477 1.28549 22.1568 --2.27728 0.9553069 23.1345 --3.26512 1.22654 23.3708 --3.03484 2.09794 23.8566 --3.60286 2.89649 23.6691 --3.33235 2.93765 24.6656 --3.41956 3.95703 24.7783 --4.40116 3.79314 24.9308 --5.37141 3.73399 24.9075 --5.89451 3.82524 24.0423 --6.48751 3.02895 24.2291 --7.38622 2.73971 24.2945 --8.15523 2.51628 23.7183 --8.74059 2.72597 24.4821 --8.28493 1.90851 24.9018 --8.08307 1.97452 25.9377 --8.18537 1.78968 26.8694 --7.93235 2.06713 27.8024 --6.94646 2.11559 27.3285 --6.75307 2.72775 26.6202 --5.91853 2.25696 26.6893 --6.51786 1.55874 26.2707 --5.97372 1.83486 25.4904 --6.14115 1.52343 24.5476 --6.2118 0.8391489 23.8398 --5.47006 1.14165 23.3156 --5.95577 1.1052 22.4598 --5.17949 1.36423 21.9619 --4.46204 0.9758969 22.5612 --3.79432 1.67466 22.464 --3.72159 2.50009 21.9158 --4.49495 3.10369 21.9539 --5.3014 3.28906 22.5334 --5.0138 4.19 22.7672 --5.45061 4.916 22.2848 --5.48488 5.16796 21.2641 --5.94861 5.2914 20.3308 --5.62445 5.36652 19.3903 --5.22768 6.29182 19.1841 --6.14341 6.26712 18.8145 --5.61719 6.39452 17.9652 --6.10534 5.55273 17.8517 --6.98833 5.62487 17.5105 --7.34195 4.86915 16.8934 --6.48641 4.60352 17.3568 --5.51965 4.48477 17.8496 --4.6781 4.1692 17.2818 --4.99704 4.98921 16.8027 --4.66352 4.23928 16.2949 --4.7597 3.24288 16.4605 --5.02135 3.37023 15.5684 --5.9268 3.40904 15.8462 --5.93066 2.69033 15.1967 --6.46015 1.89183 15.4298 --5.97087 1.25547 16.0639 --5.48825 0.9569169 15.2301 --5.01502 0.6202689 16.016 --5.40873 -0.2522141 16.1655 --5.84557 -0.001250536 17.073 --5.66956 -0.7742791 17.6143 --4.73681 -0.6064961 17.6853 --3.94726 -0.1405641 17.3354 --3.42055 0.3823579 17.9432 --2.43536 0.6982449 18.1111 --1.67294 1.06096 17.5337 --1.92632 1.94263 17.3153 --1.66695 2.4393 16.5278 --2.33579 2.66821 15.8142 --2.26839 3.23438 15.0128 --1.72216 2.55147 14.455 --0.792499 2.39492 13.963 --1.01595 1.47049 13.6366 --0.435737 1.55502 14.4676 -0.281482 2.09536 14.0451 -0.452657 3.02221 13.9832 --0.03647023 3.9488 13.9494 -0.295026 4.51042 14.6784 -0.39807 5.24785 15.291 -1.1862 5.4817 15.9281 -1.30632 6.31889 15.4169 -0.956525 7.22962 15.7198 -0.717265 8.17721 15.9127 -1.48833 8.58118 15.4004 -1.35629 9.61416 15.1757 -0.756229 9.41195 14.4451 -0.233297 8.55392 14.4531 --0.657418 8.36828 14.8184 --1.27213 7.79572 15.3577 --1.56239 6.88016 15.6475 --1.69537 7.17001 16.7054 --1.16217 7.32904 17.5741 --0.519996 6.93806 18.21 -0.001502085 6.94523 19.0375 -0.319531 7.63463 18.4952 -1.08252 7.9272 17.9665 -1.92018 8.48213 17.906 -2.37683 9.36327 17.5847 -3.01797 9.26593 16.8635 -3.05938 9.92907 16.1827 -2.71254 10.8397 15.9111 -1.95224 11.2068 15.419 -1.39757 11.897 15.9257 -0.440535 11.5693 16.0728 --0.431982 11.1584 16.2884 --0.823348 11.7711 16.9477 --1.79572 12.0241 17.0228 --2.44767 11.2706 17.0925 --3.27913 11.5439 17.435 --3.98258 11.1465 16.9052 --4.52637 11.0621 16.0153 --3.96333 11.8639 16.1102 --3.31606 11.4527 15.4064 --3.3598 10.5127 15.1708 --3.07717 9.90199 15.9513 --2.84445 9.41486 15.0957 --1.90804 9.55034 15.0367 --1.95755 9.40783 15.9949 --2.3107 9.64181 16.9336 --1.91241 8.88985 17.5614 --2.3557 7.99968 17.3585 --3.29489 7.82852 17.2924 --4.35085 7.64661 17.2769 --4.52483 8.59425 17.5392 --5.52312 8.61525 17.4682 --6.43929 8.67011 17.9125 --6.62915 8.44699 16.9832 --7.48997 8.93207 17.1254 --8.35121 8.67164 17.4766 --8.73507 7.79997 17.9218 --9.17031 6.96659 18.1828 --9.46145 6.55346 19.0879 --9.99601 6.35177 18.1984 --10.8072 6.10779 17.6038 --10.1708 5.88915 16.8632 --9.32302 5.5957 17.2592 --9.79567 4.85061 17.7652 --9.84323 3.97941 18.1793 --10.3379 3.77281 17.3482 --11.0041 3.11954 17.6233 --11.1846 2.34166 18.2699 --11.3077 2.15845 17.3224 --11.2598 1.68814 16.4474 --10.3608 1.68617 16.956 --10.4009 0.8290709 16.3585 --9.97106 0.4625279 17.1954 --9.72376 0.7649709 18.1487 --9.42196 -0.1227481 17.9359 --9.93362 -1.03028 17.7878 --10.7726 -1.39647 17.2498 --10.1325 -2.14979 16.8517 --10.2503 -3.10051 17.2427 --9.77458 -3.39673 16.3668 --9.07681 -3.00125 15.836 --8.68544 -2.13801 15.6461 --8.46047 -1.29713 15.1198 --7.52676 -0.9147031 15.25 --7.78187 -0.5061731 16.174 --7.61409 -1.22045 16.7775 --8.47026 -1.64882 17.1196 --8.23695 -1.10643 18.0179 --8.87871 -1.79948 18.3726 --9.47966 -2.27646 19.0046 --10.3828 -1.99695 19.4502 --11.3457 -2.32622 19.2508 --11.4249 -1.91662 18.3106 --11.4643 -1.27815 19.057 --12.145 -1.05747 18.3592 --12.3441 -1.8133 18.9196 --12.3564 -2.67689 18.5365 --11.7751 -2.94705 17.7541 --12.7356 -2.60118 17.5336 --12.8955 -2.83162 16.6069 --13.8152 -3.11445 16.8873 --13.2377 -3.9447 16.8912 --13.2704 -4.63087 16.1736 --12.5908 -4.6114 15.4655 --12.364 -4.00137 16.2124 --11.5665 -3.33246 16.1004 --11.1276 -2.91386 15.3262 --12.1046 -2.70158 15.325 --12.3588 -2.89598 14.3428 --12.7441 -3.7051 14.7497 --13.3798 -3.46943 15.4666 --14.2902 -3.85219 15.8335 --15.2945 -3.54731 15.9353 --14.6511 -3.02693 15.3534 --15.2812 -2.305 15.1662 --14.9897 -1.71937 15.9627 --15.9162 -1.74234 15.9776 --16.1593 -0.9150431 15.5164 --16.7863 -1.09016 14.795 --16.9673 -1.87161 14.142 --16.8965 -2.2246 14.9936 --17.6086 -2.91009 14.8043 --17.4582 -3.91199 14.4678 --17.5109 -4.5784 15.2454 --17.3387 -3.67502 15.6705 --17.5511 -3.53909 16.6148 --17.0708 -3.19278 17.4277 --16.7491 -2.56466 18.1019 --16.2673 -1.65735 17.9786 --15.7559 -0.7729371 18.3099 --15.5531 -1.02127 17.3238 --14.9254 -1.44104 17.8584 --14.8566 -2.31879 17.3559 --15.2033 -2.51268 18.296 --14.5085 -2.28098 18.9709 --14.2126 -1.6524 19.6825 --13.8885 -0.8455291 20.2602 --14.0771 0.1001789 20.3876 --14.132 1.08998 20.3361 --14.0657 1.67083 19.5364 --13.561 0.9319009 19.2784 --12.6583 1.18574 18.7263 --12.376 1.57846 19.6251 --12.3124 1.4091 20.6053 --12.2302 0.4217849 20.6174 --12.1371 -0.6572291 20.5515 --11.1698 -0.3581631 20.7003 --10.8272 0.5140509 21.0789 --10.979 1.45377 20.7236 --11.172 2.23599 21.2647 --10.7487 1.78645 22.0483 --10.0083 1.80938 22.7537 --9.81458 1.3421 23.6951 --10.1977 2.0792 24.1954 --11.0591 1.94857 23.6274 --11.946 2.1409 23.8964 --12.8461 1.86973 24.2515 --13.5169 1.02771 24.2243 --13.6795 0.6323989 25.19 --14.5057 1.03741 24.7954 --14.464 1.45838 25.7284 --14.3281 0.8274849 26.5187 --15.2384 1.29468 26.4223 --15.9738 1.91644 26.6419 --16.6474 2.43745 26.1147 --16.4351 3.35893 26.251 --17.1533 3.69354 26.7755 --17.0724 4.67839 26.6334 --16.6069 5.46636 26.807 --15.6239 5.66349 26.9223 --14.7689 5.31954 27.0369 --15.3619 4.64461 27.3967 --14.8233 3.97708 27.823 --14.4789 3.07267 27.7415 --14.0386 3.29948 28.5975 --13.0364 3.38173 28.3586 --12.2707 3.88933 27.8666 --11.9399 4.05107 28.812 --12.5444 4.89123 28.7826 --12.1118 5.57835 29.3341 --11.3539 6.31362 29.3602 --11.2644 6.38652 30.3147 --10.4343 6.39975 29.8653 --10.8 7.30987 30.1272 --10.3176 8.0031 29.5132 --9.83753 8.90007 29.3571 --9.66591 9.70606 28.7058 --8.80694 9.96169 29.1745 --8.72459 10.9123 29.6128 --7.95256 11.4525 29.3908 --7.46787 10.582 29.3119 --7.1167 9.59736 29.1131 --6.38114 10.1605 29.3588 --6.11763 10.2431 28.4125 --5.10435 10.0179 28.2777 --4.6689 10.9536 28.3371 --4.04731 10.2733 27.929 --3.56455 9.77776 27.3134 --4.25147 9.49787 26.5559 --3.41422 9.30634 25.9967 --3.11605 8.40876 25.9881 --2.75844 8.61951 25.0464 --2.77269 7.57708 25.3082 --3.33558 6.76937 25.2797 --3.27294 6.35714 26.1728 --3.49942 5.45805 25.7926 --3.70976 5.52042 24.7639 --3.95999 5.19512 23.8186 --3.76067 4.89075 22.86 --3.18962 5.60944 22.51 --3.36531 6.29943 21.8091 --4.20933 6.31208 21.3261 --3.76648 7.15583 21.6139 --4.23427 6.9834 22.5762 --5.15967 7.42483 22.5685 --5.45973 7.69452 23.4668 --6.18652 7.08279 23.7398 --6.14138 7.36286 24.6649 --6.86478 6.75831 25.0105 --6.43099 5.86369 24.9167 --6.15543 5.16122 24.2012 --6.78254 5.01731 23.3778 --7.29719 4.44378 22.7711 --7.47646 5.22517 22.1777 --7.97357 5.7412 22.9103 --8.48787 5.06287 22.4028 --8.49454 4.26179 21.7851 --8.14959 4.7407 20.9451 --8.62406 4.04348 20.312 --9.33584 4.74227 20.2345 --9.85887 4.74565 21.0707 --10.6094 4.20086 21.2982 --10.4969 3.42628 20.6048 --10.1057 2.49366 20.4265 --9.37048 2.22283 21.0553 --8.83847 1.72776 20.4262 --8.6225 1.48771 21.3957 --8.06066 1.04873 20.6955 --7.13799 1.46432 20.8415 --6.47869 1.54816 21.5671 --5.73978 1.87458 21.2111 --5.06796 1.63251 20.4382 --4.22272 1.0339 20.2933 --3.5307 1.40266 20.8684 --2.71778 1.23901 20.4073 --2.96053 0.3081989 20.4421 --3.78127 -0.01714367 20.8348 --3.72428 -0.7656301 20.1231 --2.76204 -0.7804141 20.0242 --1.86907 -0.4687881 19.6155 --1.16157 0.07829463 19.0897 --0.436628 0.5155719 19.4964 -0.03167987 1.17807 18.9355 --0.129245 2.1454 19.0315 --1.15818 1.96742 19.1921 --1.1119 1.58037 20.0905 --0.263751 2.10266 20.1601 --0.443674 2.60316 21.0204 --1.10246 3.39687 20.7365 --1.56616 3.95572 21.3721 --2.43138 3.45957 21.4434 --2.63951 2.84926 22.1802 --1.67232 2.94211 22.2395 --1.23175 2.31914 22.9423 --0.898716 1.59364 23.641 --0.849194 2.43031 24.2867 --0.739508 3.29586 24.9016 --0.2869 3.80642 25.6161 -0.382319 4.43077 26.0251 --0.333737 4.99124 25.749 --1.12413 4.36119 25.9818 --0.990136 4.78225 25.0796 --1.88272 5.17638 24.8547 --2.55426 5.35055 24.1026 --2.3602 6.14073 23.5913 --2.2866 6.74255 24.3889 --1.79421 7.37781 23.8535 --2.79383 7.52572 23.85 --2.42566 7.3134 22.9673 --1.82791 8.11642 23.0738 --1.61817 8.15036 22.0384 --2.28356 7.40483 21.9268 --2.74413 8.00422 21.212 --1.82105 7.73237 20.9685 --0.857884 7.85424 21.0725 --0.452438 8.3524 20.277 --1.2691 8.80815 20.3247 --1.65149 8.17832 19.6802 --2.02312 7.85721 18.8287 --2.17635 6.85522 18.7187 --1.48834 6.97156 19.3413 --1.61762 5.96273 19.5437 --1.03759 5.47769 18.8034 --0.241701 5.62291 19.4102 --0.75936 4.82325 19.7137 --1.54036 5.05784 20.4184 --2.15771 5.81791 20.7536 --1.43818 6.51241 20.9279 --1.1543 5.63139 21.2759 --0.368647 6.11537 21.6567 -0.374717 6.69013 21.2831 -0.696121 7.41715 20.701 -1.07549 6.46229 20.4345 -1.31146 5.53953 20.0625 -0.556378 5.14609 20.4766 -0.328547 4.22771 20.7173 -0.539241 3.26422 20.7252 -0.776523 3.36445 19.7335 -1.48603 3.03193 20.432 -2.40116 2.7974 20.1711 -3.17091 2.5932 19.6627 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5.35642 22.2041 --1.41339 5.8773 22.6134 --0.43116 5.73971 22.9834 --0.129524 5.00308 22.368 --0.241375 4.29839 21.693 --0.003512875 3.43022 21.9456 -0.717606 3.14719 22.6411 -0.227399 3.72732 23.3243 -0.340758 3.64375 24.3295 -0.763954 4.28826 24.964 -1.58353 3.77099 25.2489 -2.32893 4.38341 24.9709 -1.85703 5.27578 24.9063 -1.20565 5.9386 24.5953 -1.96457 6.59727 24.4432 -2.87749 6.97947 24.6976 -2.187 7.20575 25.3032 -2.01651 7.87504 26.086 -1.23468 8.419 25.9756 -0.833214 9.03684 26.6049 -0.226623 8.24739 26.9123 -0.128653 8.50486 27.9073 -1.00834 8.63921 28.1557 -1.42311 8.83476 28.9471 -1.26653 9.85496 29.0708 -1.87353 10.5133 28.502 -1.40795 11.0028 29.1941 -0.756412 11.5488 28.7964 -0.142976 12.307 29.0997 -0.925243 12.891 28.7958 -1.25841 12.3249 27.9889 -1.42472 13.1732 27.5042 -0.617704 13.7005 27.2997 --0.270467 13.3004 27.2187 --0.757277 14.1908 27.1943 --0.56207 14.9415 27.7447 --0.240886 15.3555 26.9476 -0.229181 16.0181 26.3045 --0.532917 15.7778 25.7283 --0.959145 15.5875 24.8121 --0.615544 15.8656 23.945 -0.141355 16.0089 23.2849 -0.611625 15.2467 22.8725 -1.05582 15.4761 23.6938 -0.83154 16.1086 24.387 -1.33632 15.9539 25.2726 -1.80584 15.3969 25.9736 -2.3371 14.5656 25.7281 -2.10599 14.366 26.6934 -2.11803 13.3646 26.6438 -1.15599 13.0709 26.5428 -1.67481 12.8631 25.743 -2.5154 12.444 25.2497 -2.61927 11.493 25.4907 -2.16088 10.6256 25.1818 -1.82656 10.6273 24.3044 -2.08344 11.591 24.482 -1.23242 12.1235 24.2612 -1.40502 12.706 23.4598 -1.48481 12.7294 22.4484 -1.79703 11.9219 21.9126 -2.17305 11.4043 22.6274 -1.70389 10.5727 22.8207 -1.56933 9.66225 23.2736 -1.42951 8.77509 22.8014 -1.70107 8.78999 23.6827 -0.742673 8.63485 23.6347 --0.257419 8.61138 23.5598 --0.774801 9.50415 23.5392 --1.56579 9.98542 23.2583 --1.62114 10.9991 23.2331 --1.82707 11.331 22.2793 --1.73312 11.3004 21.2518 --0.776017 10.9841 21.0314 -0.09542387 10.8025 20.5483 -0.273923 9.79455 20.6568 --0.005826175 9.20497 19.9338 --0.835264 9.61603 19.4875 --0.703451 9.83437 18.5096 --0.387791 10.7553 18.5097 --1.05126 11.132 19.231 --0.396326 11.9487 19.1533 --0.06319823 12.9725 19.307 -0.360388 12.877 20.2414 -1.33045 12.5664 20.4017 -1.24448 13.5474 20.5848 -0.906824 13.4818 21.5328 -0.710028 14.4649 21.3322 -0.452694 14.8508 20.4626 -1.43237 15.1947 20.7094 -2.19565 15.4112 21.3972 -1.78387 16.3378 21.6194 -2.73019 16.3739 21.3692 -3.61439 15.917 21.222 -3.71144 15.3155 21.9306 -4.39425 14.9263 22.5009 -4.58766 15.6884 21.8812 -4.3378 16.7289 21.6719 -4.53804 16.6389 20.7162 -4.74376 15.6451 20.7504 -5.58622 15.2612 20.2791 -6.38089 15.4745 20.8395 -6.76335 15.2998 19.9139 -7.68337 15.7348 20.0025 -7.84459 15.6741 19.015 -8.05188 16.5339 18.5067 -7.87005 17.5245 18.6452 -7.96272 17.3367 19.6141 -8.7142 17.5652 19.0509 -8.87512 17.7599 18.0945 -9.13599 17.3845 17.1687 -8.60628 17.115 16.2897 -8.45493 18.1287 16.2216 -9.38024 18.5574 15.999 -9.8873 17.8435 16.53 -10.5558 18.4526 16.891 -10.9788 18.1191 15.9944 -10.4884 18.656 15.2742 -10.4957 18.8953 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30.8296 --5.27053 10.9557 29.9762 --4.30525 11.01 30.0811 --3.59771 11.6917 30.1106 --4.06496 12.4745 30.6189 --4.30454 13.3517 30.1327 --4.7354 13.146 29.2417 --4.43759 13.8247 28.5367 --4.44589 13.2246 27.6776 --3.54471 12.8259 27.4431 --2.97426 11.9721 27.7024 --2.63082 11.8427 26.7701 --1.79132 11.478 26.4223 --2.04564 11.1707 25.5062 --1.69896 10.2715 25.6491 --2.54514 10.2078 26.0737 --2.92259 10.3012 25.1281 --3.89321 10.1545 25.0886 --4.69932 10.5023 25.4382 --5.44236 10.7704 26.0223 --5.92612 10.8491 25.1167 --5.94666 11.3521 24.2954 --5.98103 10.6516 23.7341 --5.79544 10.9259 22.7268 --6.03681 10.4138 21.8686 --5.02499 10.3981 21.6933 --5.3175 9.76208 20.978 --4.95117 9.22439 20.3478 --4.50195 8.48961 20.7825 --5.14891 7.64304 20.9614 --5.50693 6.71433 21.0533 --6.39082 7.16387 21.3137 --6.15971 7.96535 20.6806 --5.97209 8.60679 21.3932 --6.88254 8.96117 21.3908 --7.5414 8.35542 21.777 --7.96573 9.11367 22.3164 --8.20687 9.93344 21.8859 --9.11952 9.75923 21.4376 --9.37911 8.78747 21.275 --8.92006 8.18755 21.8607 --9.74585 7.6449 21.675 --9.4214 6.74282 21.319 --9.78391 6.42066 20.425 --10.3614 7.0081 19.8029 --10.9148 7.34918 19.0422 --11.4588 7.86553 18.3409 --12.2094 8.21997 18.9922 --12.6787 7.97777 19.7537 --12.5555 7.10324 20.1042 --12.9064 6.45121 19.4266 --13.1518 6.44791 18.4829 --13.7867 5.87947 17.9239 --14.4616 5.30524 17.4434 --15.1579 5.24338 16.7547 --15.8657 5.72659 17.3279 --16.3316 5.04445 17.8508 --17.0806 4.83549 18.3979 --17.6606 5.33174 17.7499 --18.5623 4.85001 17.7364 --19.2185 4.69888 16.9889 --19.6732 3.8089 17.2818 --20.3651 4.52437 17.2226 --20.3227 5.51888 17.5012 --21.1094 6.06236 17.4214 --21.5878 5.23942 17.5871 --21.8801 5.38857 18.5018 --21.2377 6.0622 18.8767 --20.475 5.72109 19.2422 --19.6627 5.69619 18.7191 --18.987 6.17167 19.2432 --19.1327 6.56931 20.1538 --18.5137 5.91762 20.6247 --17.6884 6.37321 20.9763 --17.7948 6.11681 21.9682 --18.2732 5.5893 22.6585 --17.5667 4.89982 22.8932 --16.9097 4.39922 22.5233 --17.2295 3.98463 23.4291 --16.3819 3.36921 23.2535 --16.5822 3.15409 24.2063 --16.9198 3.47553 25.0464 --15.9589 3.19106 24.9607 --15.1913 2.67156 24.5982 --14.6271 3.44168 24.4893 --13.702 3.2744 24.9376 --13.3353 3.43365 24.0285 --13.2848 4.0862 23.2894 --13.1972 3.81034 22.3193 --13.7756 2.99899 22.2779 --14.3248 3.75364 22.6128 --14.5164 3.98136 21.6338 --15.3875 4.31297 21.9605 --15.4825 3.98837 22.8994 --14.8565 4.62548 23.3565 --15.5014 5.18696 22.7354 --16.3159 5.52307 22.2651 --16.3509 6.23878 21.6301 --15.8843 6.24583 22.5212 --16.2967 7.11448 22.3753 --15.4056 7.47757 22.1632 --14.7867 7.79749 22.877 --14.9281 8.57886 23.5063 --14.2384 8.78297 22.75 --14.1538 9.67032 22.3508 --13.4932 9.61191 23.1463 --14.3558 10.0762 23.2016 --14.6818 10.6731 22.4813 --14.1785 10.694 21.6536 --14.067 9.93799 20.9663 --14.6433 9.93238 20.1828 --13.7416 9.56059 20.0677 --13.7089 8.79542 19.3993 --14.7065 8.71758 19.3935 --14.52 8.04798 20.1101 --13.8356 7.39021 20.4236 --14.0701 7.14491 19.4882 --14.5609 6.74878 18.7875 --15.0772 5.91119 19.0819 --14.5916 5.26851 19.6679 --14.383 4.45901 20.1809 --14.6783 3.62418 19.6494 --15.0126 3.5617 20.5823 --15.5845 2.83548 21.047 --14.6093 2.73084 21.4115 --14.7656 1.83973 21.6722 --14.8885 0.9385479 22.1 --15.0353 0.1008669 22.7377 --15.5127 0.3108749 23.6096 --16.2659 0.1665499 23.003 --17.2289 -0.1924341 22.9495 --18.187 -0.4523701 23.2256 --17.827 -0.5251921 24.1657 --18.5091 0.1946159 24.0059 --18.3242 0.6734629 24.8986 --17.5131 0.9857489 24.3253 --16.887 1.66044 24.8039 --17.2923 1.50815 25.6913 --16.9746 0.9162689 26.3324 --16.7503 0.2726529 27.0097 --17.6748 0.5326559 26.7803 --18.2759 -0.3542361 26.7608 --17.9529 -1.32186 26.7978 --18.5836 -1.4212 27.6086 --18.6726 -1.23734 28.6199 --18.8478 -1.38532 29.5823 --18.4953 -0.4692981 29.3457 --18.3006 0.3741809 28.9452 --17.9279 1.13785 28.4125 --17.9008 2.07153 27.968 --18.6189 1.41648 27.6179 --19.1111 0.6868579 28.1118 --19.2358 -0.3026581 28.3022 --19.7716 -0.9590701 27.6981 --20.6998 -1.07101 27.4757 --21.3647 -1.03349 28.1435 --21.0213 -0.1422501 28.4678 --21.1997 -0.09121377 29.5062 --20.8746 0.6891999 28.9494 --21.6105 1.10457 29.4108 --22.0436 0.7902849 28.5038 --23.0433 0.7767919 28.2355 --22.5049 -0.09148827 28.2411 --23.3058 -0.3401701 27.6968 --23.6874 -0.3061921 26.7915 --23.4645 -0.8401271 25.9568 --22.9186 -1.11428 25.0957 --22.5432 -2.06446 25.0774 --23.0421 -2.91505 24.6293 --23.1389 -3.66669 23.9348 --23.1328 -2.78367 23.5223 --23.9242 -2.17944 23.4265 --24.6522 -2.87911 23.3929 --24.9237 -2.18173 22.7169 --25.7609 -2.60663 22.722 --25.8535 -1.64407 22.6945 --24.9753 -1.07581 22.8646 --25.6662 -0.5610121 22.3817 --24.9302 -0.1339661 21.9277 --24.4414 -0.06187377 21.0273 --25.1635 -0.6854571 20.8387 --25.0061 -0.04801927 20.1002 --24.4987 0.6623519 19.7567 --23.6091 0.9984749 20.1518 --23.1415 1.00536 20.9724 --22.3655 0.4108719 21.2204 --22.1078 -0.04754077 20.4028 --21.135 -0.3402271 20.3023 --21.375 -0.8269201 21.1243 --20.4018 -0.6765591 21.2813 --19.8768 -1.42046 20.8733 --20.1698 -1.28786 19.9457 --19.5924 -0.4982951 19.721 --18.876 -0.4377271 18.9896 --18.4751 0.04940623 19.7843 --17.485 0.09339073 19.5815 --17.2054 -0.8796381 19.5343 --17.0477 -1.51909 20.2887 --16.4202 -2.16723 20.7375 --16.8472 -3.02566 20.2944 --17.4558 -3.72183 19.9951 --17.3843 -2.83138 19.4716 --18.217 -2.63031 19.0868 --18.2203 -3.47036 18.5185 --18.2298 -2.99064 17.6879 --19.0302 -2.42943 17.6569 --19.5831 -1.67385 18.1481 --19.1171 -0.8631901 17.8222 --18.6735 -0.002140926 17.8457 --18.3604 -0.7143201 17.2014 --17.6891 -0.7642781 16.444 --17.2961 0.1484479 16.4754 --17.3642 1.06322 16.0277 --17.819 0.9107539 15.2332 --18.7358 1.12058 15.4803 --19.492 0.4399269 15.275 --19.7423 0.9311009 14.4676 --19.1859 0.5498339 13.6909 --18.7957 -0.1102041 14.3288 --17.9028 0.1782979 14.1812 --17.0647 0.4568279 13.8636 --16.9756 1.02058 13.0128 --17.1094 1.68858 13.7578 --17.6488 2.17114 14.4762 --17.7305 2.97121 15.1112 --18.3347 2.89887 15.8646 --18.417 2.94332 16.8662 --17.7097 3.42381 17.3961 --17.3964 3.79071 18.1895 --17.4759 2.98301 18.7294 --18.4235 3.15251 19.1381 --18.7122 3.8279 19.9054 --17.9672 4.27111 20.4602 --17.6016 4.1241 21.2569 --18.586 4.29568 21.2717 --18.5869 3.27437 21.2148 --18.9814 3.11216 22.1666 --18.8782 2.32694 22.7118 --19.6415 2.3604 23.3047 --20.171 1.5208 23.2643 --20.4765 0.6036149 23.3414 --20.772 -0.2996321 22.9523 --21.7501 -0.6225901 23.0502 --22.1293 -0.4463941 23.98 --22.9202 0.1508989 23.8526 --23.784 0.6846109 23.7916 --23.7461 0.7440459 24.7518 --22.7576 0.9736189 25.0705 --22.0851 1.69822 24.889 --22.677 2.25563 24.2488 --22.5912 3.22156 24.5038 --22.5096 4.14021 24.7509 --23.3451 4.72148 24.8352 --23.5204 5.61384 24.8606 --23.1995 5.4771 23.8936 --24.1696 5.25899 24.0561 --25.1103 5.35062 23.7679 --24.5585 6.06632 23.3036 --25.3713 5.97427 22.6805 --25.6226 6.84513 22.1932 --26.4593 6.44698 22.3166 --27.1419 6.05425 21.6622 --26.2487 5.61692 21.8215 --25.292 5.4875 21.5434 --24.6662 5.33119 20.7531 --24.8024 6.28559 20.6408 --24.1696 6.0273 19.8554 --23.3697 5.35595 19.8139 --23.169 4.40361 20.0098 --24.1013 4.20402 19.9151 --24.2843 3.66161 19.0574 --25.0243 3.75273 18.3058 --25.9239 3.7334 18.0207 --25.5343 4.56337 18.4349 --25.8316 5.19426 17.8066 --25.6949 6.17609 18.1529 --24.9472 6.4964 17.4398 --24.1164 7.05103 17.6821 --23.8077 7.66947 18.4121 --23.3644 7.72344 19.3241 --22.4556 7.26196 19.0668 --22.062 8.1736 19.1313 --22.7414 8.69509 18.7794 --22.5631 9.54953 18.2858 --23.1351 10.4148 18.3445 --22.6109 10.7452 19.0418 --22.7223 11.706 18.7633 --23.2833 12.3945 19.3447 --22.6369 11.8544 19.9075 --23.3586 11.3006 20.3522 --23.095 10.6678 21.0036 --23.4794 9.87139 20.5985 --22.5339 9.69464 20.3483 --21.6549 10.0544 20.6277 --20.8194 10.4701 20.1893 --21.0914 11.4228 20.0725 --20.5795 11.5807 19.1729 --20.8305 12.4212 19.6876 --20.8346 12.706 18.7376 --21.7635 12.2962 18.5502 --22.4295 13.0798 18.4389 --21.8848 13.8665 18.1076 --22.7587 14.1077 18.3949 --22.6501 14.9562 18.9063 --23.6685 15.0673 19.0213 --23.7942 14.1084 18.7776 --24.642 13.6849 18.363 --24.8586 13.7307 17.4818 --24.179 13.0176 17.3696 --24.3911 12.0283 17.3361 --24.7808 11.1869 17.1098 --25.7773 10.8549 17.1482 --26.3579 10.7844 16.3098 --26.0516 11.6282 16.05 --25.4175 12.2595 15.4909 --24.9002 11.4044 15.7678 --24.0854 11.5598 15.2399 --24.8667 11.3335 14.6596 --24.3341 12.207 14.4296 --25.2852 12.5713 14.2966 --25.6353 12.8046 13.3467 --24.6491 12.6971 13.2806 --23.7816 12.2378 12.9397 --24.1335 11.6613 12.1639 --23.5195 11.0872 12.6337 --23.1104 10.8908 13.5469 --22.5324 10.0805 13.5635 --22.0808 9.27491 13.1962 --21.8137 9.13135 12.2911 --21.2631 9.10459 11.4543 --21.2817 9.98759 11.0646 --22.1565 10.162 10.6345 --22.5652 10.9669 11.0457 --23.2005 11.5551 11.5629 --23.6474 11.4888 10.6656 --23.9356 10.5341 10.5563 --24.8606 10.1712 10.3967 --25.8043 10.3689 10.0093 --26.3324 11.1998 9.68461 --25.6072 11.5576 9.0225 --25.8804 10.7354 8.56323 --26.6143 10.6941 7.88041 --26.1792 11.0693 7.07356 --26.5145 11.5714 6.23982 --27.2654 11.7498 5.56775 --27.7374 12.1084 6.37974 --28.4716 12.806 6.67095 --29.3842 12.4335 7.00184 --29.7947 11.6028 6.70223 --30.31 10.781 6.71252 --31.0686 11.2663 6.25234 --32.0348 11.5843 6.28058 --31.6137 12.0296 7.01392 --32.3661 12.2151 7.75306 --31.7357 12.9675 8.10269 --31.0297 13.6469 8.12657 --31.5147 13.7893 7.25154 --32.0401 13.1777 6.66333 --31.3428 13.2869 5.98396 --30.8962 13.0869 5.08818 --30.5843 12.1392 5.1499 --29.6671 12.5074 4.92466 --29.1215 13.2127 4.44513 --28.6476 13.6821 5.18371 --27.6386 13.7717 4.97338 --27.022 14.4491 5.29122 --27.2057 14.6123 6.25409 --26.805 15.5738 6.39628 --25.8825 15.4069 6.11553 --24.9938 15.3025 6.59875 --24.279 15.6334 6.00895 --23.9109 16.1239 5.23267 --23.7267 17.0443 4.91467 --22.7246 17.3931 5.04679 --22.4811 17.104 4.09164 --21.6916 16.631 3.70478 --21.0977 16.1224 4.23216 --21.0794 15.683 5.12673 --20.0854 15.518 5.16461 --19.739 16.4343 5.25751 --19.2131 16.6617 6.12038 --18.8459 15.7934 5.83032 --18.1789 15.0831 5.81031 --17.1661 15.1198 5.98822 --17.4644 16.1376 5.85744 --17.6513 16.1619 4.84522 --18.4936 16.7053 4.85462 --18.5345 17.5423 5.41013 --18.2709 18.2763 6.06027 --17.894 19.1554 6.36879 --17.4666 19.4769 7.30791 --17.4344 20.4177 7.12227 --17.9044 21.02 7.83779 --17.6188 21.6705 8.48269 --18.2492 22.3563 8.68685 --19.0491 21.7112 8.33057 --19.883 21.7093 7.91159 --19.4908 22.0909 7.01876 --19.2065 22.9475 6.53505 --19.5051 23.1516 7.43552 --19.8127 23.9034 8.01308 --20.4853 24.4388 8.51202 --20.724 25.3547 8.95203 --21.2292 26.0688 9.45084 --21.1646 26.014 10.4375 --22.1422 25.831 10.1633 --22.5471 26.2039 10.9396 --23.0646 26.3172 11.7763 --22.1152 26.1027 12.0249 --21.7604 26.9981 12.4579 --21.1577 27.7658 12.6511 --21.648 27.6858 11.8031 --20.679 27.9025 11.5702 --20.0775 27.378 12.2064 --19.1424 27.0219 12.4217 --19.0808 26.6068 11.5361 --18.9778 25.6653 11.918 --18.9056 24.7452 12.2398 --18.6698 24.4249 13.1544 --19.5193 24.5188 13.6219 --20.5115 24.6694 13.3884 --20.4561 23.6492 13.3375 --20.7069 23.1358 12.5338 --20.0188 22.7979 11.8716 --20.1708 23.7303 11.4051 --20.7842 23.3466 10.7554 --21.6192 22.8548 10.8845 --21.6499 22.9888 9.86657 --22.0685 22.0659 9.79239 --22.1637 21.7139 10.7249 --21.3694 21.643 11.4308 --21.4744 20.7723 12.0477 --22.1068 20.4377 12.7222 --21.6536 21.1993 13.3045 --21.3793 20.7101 14.1314 --20.6809 21.2881 14.5455 --20.6798 21.4975 15.475 --21.3182 21.4736 16.1669 --22.2474 21.8894 16.0612 --22.5953 21.5518 16.9836 --21.9156 21.9263 17.5473 --22.4599 21.4552 18.255 --23.1808 20.8412 18.05 --22.4578 20.3071 18.258 --22.202 19.4807 17.6634 --21.3894 20.1193 17.7696 --20.6776 20.7987 17.873 --20.3446 21.1227 17.0654 --19.6232 20.3901 16.8719 --19.0894 20.4375 16.0204 --19.1272 19.4581 15.8261 --19.0966 19.217 14.7902 --19.6694 18.7072 14.1803 --20.4552 18.6888 14.8226 --20.6674 18.4306 15.7422 --20.3408 17.5103 15.5035 --20.0707 16.6032 15.1799 --20.8879 16.3217 15.6853 --21.4775 15.8705 16.2557 --22.3568 15.4909 16.382 --22.1894 15.8427 15.5012 --22.3371 16.6869 15.1445 --22.0333 16.0297 14.4469 --22.4082 16.0744 13.5085 --23.3656 16.2672 13.5158 --23.2192 17.1578 12.9702 --23.916 16.9904 12.2647 --24.5851 17.213 11.6874 --24.146 17.2091 10.772 --23.8156 17.4951 9.82253 --23.691 16.5761 9.65023 --24.235 15.861 10.1599 --25.0708 15.571 10.635 --24.3581 15.2828 11.3218 --23.907 14.4246 10.9911 --23.1818 14.3431 10.2233 --22.1994 14.4153 10.3133 --21.3913 13.8928 10.2759 --21.4987 13.5508 11.2282 --20.7441 13.7107 11.7399 --20.2721 14.3938 12.3467 --20.925 14.0418 12.9704 --20.3734 13.3743 13.6485 --20.1928 13.1362 14.5835 --21.0726 12.619 14.8008 --21.907 12.6852 15.3948 --22.6271 12.3618 15.9153 --22.6921 11.4694 16.2772 --23.5591 11.8821 16.8167 --23.5735 10.8329 16.8661 --23.6823 9.95208 16.3182 --23.1899 9.25396 16.9063 --23.6422 8.68967 16.2652 --23.2204 7.80625 16.0122 --23.1589 8.21481 15.0417 --23.6382 7.33632 14.6345 --23.8257 6.44376 15.1577 --23.3361 5.7585 14.6132 --22.541 5.15062 14.3652 --22.4227 4.30402 14.8777 --23.4149 4.40223 14.7731 --24.1127 3.93343 15.271 --24.4207 3.13992 14.8008 --24.4093 2.67677 13.8488 --24.3873 3.18045 13.0363 --24.6592 3.93111 13.6143 --23.979 4.54525 13.1312 --23.3618 3.84353 12.7459 --22.364 3.62566 12.8998 --21.6034 4.25903 12.669 --21.3495 4.03056 11.7903 --21.6773 3.0411 11.8116 --21.0703 2.72507 12.535 --20.2631 3.20918 12.1574 --20.2497 2.23959 11.987 --19.3155 2.55164 11.9415 --18.6353 3.24762 11.9546 --18.0776 3.05433 12.767 --17.7847 3.93117 12.3158 --16.8872 3.99144 11.9943 --17.1921 3.01748 12.3963 --17.2927 2.07128 12.7641 --16.4518 2.48771 13.1928 --16.157 2.64031 12.2582 --16.0055 2.44711 11.2432 --15.144 2.83982 11.4457 --14.5094 2.21121 12.024 --14.3463 1.40988 12.6389 --13.4321 0.9371269 12.7704 --13.4447 -0.04806037 12.5063 --12.5911 -0.1811881 12.9986 --12.0812 0.6491789 12.9888 --11.3775 1.40001 12.7907 --11.7397 1.64666 13.6832 --11.4468 2.254 14.3736 --11.7889 2.98437 13.7965 --11.2182 3.69827 13.9589 --11.7046 4.57666 14.3271 --12.0426 3.98731 13.5007 --12.5908 4.80649 13.5827 --12.6416 4.66244 12.5739 --11.8579 4.12006 12.0974 --11.1874 4.80016 11.8683 --11.3776 5.23437 12.759 --11.4915 6.2562 12.9629 --11.5046 6.70273 13.8868 --12.3315 7.25776 13.9563 --12.7117 6.72575 14.6714 --12.5316 6.85418 15.6202 --11.8064 7.36243 15.1744 --11.8451 8.36513 14.9547 --12.7174 7.92712 14.8537 --13.5642 7.70128 15.2866 --13.8657 8.29963 14.6168 --13.9564 7.79027 13.8161 --14.4094 7.15712 14.3501 --14.3468 6.58089 15.1467 --14.4884 5.90523 14.4795 --14.7155 5.06278 14.9991 --14.0505 4.66439 14.3347 --14.5294 3.93128 13.8956 --14.2364 2.97003 13.9428 --14.6069 2.13064 14.2792 --14.688 1.18424 14.5292 --14.5071 0.1902699 14.7433 --14.2823 -0.5606821 15.3974 --13.524 -1.20811 15.1652 --13.5942 -1.13658 14.2053 --14.0867 -1.97968 14.258 --14.5769 -2.56252 13.5928 --15.4902 -3.04816 13.7549 --15.7385 -2.59165 12.9073 --15.8357 -2.01715 12.0372 --16.445 -2.81988 12.097 --17.0792 -2.68862 12.8949 --17.9881 -2.75599 13.2879 --18.8346 -2.99186 12.9635 --19.4988 -3.02283 12.1673 --20.1976 -3.4139 12.8359 --19.7532 -4.32533 12.5259 --18.839 -4.56991 12.7099 --18.3951 -4.17272 13.4829 --17.4917 -4.52357 13.5213 --17.0641 -4.60136 12.6009 --16.2549 -4.68362 13.1621 --15.4939 -4.12084 13.4292 --14.6691 -4.4765 12.9728 --14.6656 -3.65752 12.4391 --14.6476 -4.32313 11.753 --13.6776 -4.66283 11.7215 --13.7301 -5.69202 11.6376 --13.1448 -6.35061 11.2179 --12.7574 -5.52365 11.584 --12.1736 -4.94371 12.1848 --12.842 -5.2083 12.9384 --13.5783 -5.27939 13.644 --13.4902 -6.17651 13.1994 --14.4057 -6.52402 13.2866 --14.3562 -6.97354 12.3591 --14.615 -7.62887 11.6458 --14.8069 -8.36125 10.8896 --14.5856 -9.17328 11.5389 --13.8087 -9.39008 10.9573 --13.8174 -8.65073 10.2559 --14.0519 -9.47135 9.66708 --14.7789 -9.66902 8.96843 --15.0803 -10.4636 8.54218 --15.0374 -11.4846 8.78984 --14.4105 -11.9962 9.33588 --13.7812 -12.0743 10.1845 --13.1962 -12.9 10.0741 --13.0538 -13.5696 9.34185 --12.2246 -13.1869 9.76267 --12.4798 -12.2357 9.69031 --12.0714 -11.6186 10.3804 --12.1794 -10.6208 10.0733 --12.5165 -10.1044 10.8808 --12.4184 -9.44783 10.1353 --12.1539 -8.6806 10.76 --12.1976 -8.27962 11.7027 --11.4265 -7.86601 11.1753 --10.9556 -7.92769 11.9986 --11.1915 -8.30279 12.8651 --11.8023 -9.12923 13.0127 --11.828 -9.07229 14.0063 --11.2001 -9.0135 14.7836 --11.5952 -9.84168 15.1764 --10.6904 -10.0223 14.9038 --10.1302 -10.8396 14.7605 --10.5029 -11.4179 14.1174 --11.1416 -11.5842 14.9066 --11.2242 -12.5605 15.1777 --11.5317 -13.4836 15.0639 --11.725 -14.4905 15.3132 --12.3741 -13.7678 15.5667 --12.435 -13.9258 14.5695 --11.9904 -14.289 13.7641 --12.6238 -15.1122 14.1629 --13.04 -15.782 14.771 --13.9029 -15.5369 15.2656 --13.7377 -14.5597 15.1611 --14.1663 -13.6683 15.224 --14.217 -12.7216 15.1278 --13.6967 -11.942 14.8575 --14.499 -11.2963 14.8886 --13.7169 -10.6717 15.0105 --14.1385 -9.8111 15.3582 --14.056 -8.81631 15.2429 --14.4813 -8.57581 14.3953 --15.1847 -8.71191 15.0675 --15.0514 -7.71003 14.9407 --15.3321 -7.51251 15.8825 --14.908 -6.58921 15.9068 --14.6714 -5.67807 15.6459 --15.5342 -5.24074 15.5652 --16.2389 -5.21051 14.8716 --17.1144 -5.6317 14.9657 --18.0109 -5.24926 14.7811 --18.3465 -4.32793 14.7115 --19.0306 -5.16055 14.7123 --19.3714 -4.30282 15.1305 --18.8486 -4.78579 15.7512 --19.2384 -5.2351 16.5672 --19.8194 -4.53081 16.9817 --19.7381 -3.62079 16.601 --20.5704 -3.84518 16.0759 --21.5085 -4.2948 15.9969 --21.9579 -3.45094 15.764 --21.2816 -3.02928 15.1384 --21.2253 -2.10826 15.3897 --21.7034 -2.24058 16.2761 --21.0459 -2.78734 16.7232 --20.626 -3.60996 17.2528 --19.8026 -3.20319 17.6697 --20.1867 -2.53149 18.2412 --21.1643 -2.39693 18.3186 --22.1375 -2.51574 18.6108 --22.4368 -3.37668 18.9218 --22.8845 -3.80557 18.125 --22.565 -4.75155 18.0827 --22.6369 -5.53053 17.3699 --22.2214 -6.45394 17.5042 --21.2175 -6.59485 17.2436 --20.6093 -6.59152 16.4205 --21.2274 -6.13979 15.765 --21.007 -6.29038 14.8 --20.1658 -5.87802 14.393 --20.4347 -6.50318 13.659 --20.1294 -7.3614 13.3379 --20.2815 -8.31904 13.6495 --21.1411 -7.81407 13.6691 --21.2453 -8.77627 13.4552 --20.4355 -9.31786 13.6686 --20.464 -10.0844 13.0139 --21.3752 -10.5898 13.1139 --21.8539 -11.4582 12.8058 --22.3566 -10.6054 12.7918 --23.2847 -10.4304 13.1392 --22.8335 -9.86882 13.7944 --22.9326 -9.0004 13.265 --22.8225 -8.2001 12.7304 --22.2137 -7.76809 12.1041 --22.5538 -8.06583 11.2631 --23.4181 -8.13162 10.7142 --23.5371 -9.01777 10.1883 --22.8542 -9.48906 9.59995 --21.9935 -9.85428 10.0257 --21.2578 -10.1448 9.40457 --20.3342 -9.78064 9.55296 --19.8757 -10.0564 10.4057 --20.2877 -10.8476 10.8672 --21.2219 -10.9051 10.7232 --21.232 -11.285 9.76872 --20.976 -11.7902 8.91172 --20.1906 -12.2223 9.4151 --20.1321 -12.2628 10.3815 --19.4145 -11.5355 10.6352 --18.8021 -11.0408 11.2093 --18.0605 -10.9506 11.8919 --18.0788 -10.845 12.8903 --17.2406 -10.3265 12.3753 --17.5709 -9.4526 12.6933 --17.0711 -8.58167 12.3955 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11.2193 --2.26266 -18.0985 11.6979 --1.48453 -18.7856 11.9061 --0.964144 -18.9424 12.7245 --0.415193 -18.1213 13.0718 -0.444879 -18.1274 12.506 -0.974169 -17.4012 12.0582 -0.974092 -17.5739 11.007 -1.84417 -17.9929 10.7105 -1.73225 -18.4558 9.89079 -1.47171 -19.4244 9.74956 -0.974402 -20.2209 9.33611 -0.384932 -20.8911 9.86883 --0.389727 -21.1677 10.4797 -0.01521957 -21.8945 10.9896 -0.05871707 -22.8632 11.345 -0.691047 -22.8057 12.1327 -1.08135 -23.0875 11.2858 -1.83637 -22.9028 10.6416 -1.48242 -22.7551 9.6827 -1.9636 -22.274 8.94491 -1.64352 -22.6525 8.04482 -1.61614 -23.325 7.2721 -0.707763 -23.7478 7.30919 --0.252318 -23.8926 7.35222 --1.01616 -24.2206 6.88791 --1.84438 -23.7502 7.08328 --1.87519 -23.5444 6.10386 --2.13448 -22.6512 6.4576 --1.66074 -21.8049 6.19198 --1.15654 -20.9285 6.44426 --0.718475 -20.1147 6.03695 -0.164708 -20.674 5.78579 --0.01589773 -20.0681 4.97102 -0.885024 -20.4885 4.7685 -0.09926327 -21.1905 4.84691 --0.808385 -21.0182 4.59495 --1.55568 -20.5635 4.18723 --2.18709 -21.3035 4.00798 --3.00055 -20.9676 3.64674 --3.64173 -20.5375 4.2391 --3.31896 -19.8914 4.86656 --2.85119 -20.7578 5.2288 --3.7707 -20.9565 5.39289 --3.54129 -21.611 6.11262 --3.97816 -20.9457 6.67117 --4.61667 -21.1458 6.03375 --5.25223 -20.6076 5.487 --5.94805 -21.2153 5.10035 --5.70048 -22.0811 5.67156 --6.33136 -22.1884 6.45026 --6.91692 -21.5898 5.91666 --7.08882 -20.721 5.48752 --8.10577 -20.9242 5.31144 --8.4604 -21.5184 4.53969 --8.96983 -22.1018 3.89692 --8.65451 -21.5178 3.14012 --9.12891 -22.0878 2.42662 --8.53697 -22.3703 1.75747 --7.92905 -21.9405 2.30111 --7.38358 -22.2354 1.46058 --7.21531 -23.2116 1.03767 --6.93468 -22.6684 0.2045471 --6.83464 -23.6305 -0.02034028 --6.34601 -24.4529 -0.1137839 --5.57126 -25.0974 -0.2584989 --5.76164 -24.7563 -1.2226 --4.82731 -24.6024 -1.53167 --4.07329 -23.9697 -1.66746 --4.4549 -23.4143 -0.9210209 --5.17098 -23.1646 -0.2840259 --4.72227 -23.1454 0.6649081 --4.89059 -23.8285 1.37573 --4.3018 -23.9364 2.23492 --3.73559 -23.9816 1.3695 --3.49921 -23.3683 2.11781 --3.2218 -22.5715 2.60663 --3.02093 -21.5526 2.62711 --3.27769 -21.1495 1.74452 --4.19353 -21.5198 1.80137 --4.98661 -21.3389 1.2447 --5.07125 -21.662 2.17646 --4.9736 -22.0679 3.13657 --4.69462 -21.168 3.57214 --5.4142 -20.4649 3.27682 --6.36537 -20.2916 3.5088 --6.52459 -21.1085 3.05845 --7.14308 -21.8327 2.96512 --6.74055 -22.7726 2.96186 --6.86088 -23.7463 3.01942 --7.68546 -24.3396 3.12521 --8.09746 -23.7225 3.78533 --9.05604 -23.7312 4.04863 --8.95118 -23.1503 4.82985 --8.10779 -22.7169 4.87095 --7.44445 -22.0167 4.83097 --7.00109 -21.9933 3.90778 --6.20854 -22.0169 4.48577 --5.33882 -22.4997 4.69913 --5.11932 -23.3828 4.47648 --5.30212 -24.1704 5.05825 --5.85597 -23.6783 5.70885 --5.46185 -23.5175 6.58709 --4.90568 -23.8177 7.39632 --3.91829 -23.6624 7.22205 --4.06289 -23.1849 6.3398 --4.50825 -23.8857 5.86248 --3.54578 -24.1423 6.19555 --3.07496 -24.3642 7.07094 --2.75904 -25.2549 7.13063 --1.90983 -24.7458 7.32603 --2.04389 -24.413 8.2905 --1.17183 -23.8594 8.16639 --1.09149 -24.292 9.09553 --1.09729 -25.1514 8.53163 --0.284908 -25.6728 8.23479 --0.859386 -26.1114 7.53383 --0.349544 -26.0197 6.60742 --0.152157 -26.3561 5.75123 -0.305957 -25.5013 5.44341 -0.639955 -24.6453 5.0958 -1.45373 -24.1497 5.34998 -1.64969 -25.0663 5.63504 -2.41328 -25.2337 6.32573 -2.55264 -26.158 6.60078 -2.05596 -26.8893 6.99865 -1.12335 -27.1869 7.23222 -0.23524 -27.2218 7.58881 --0.48757 -27.5351 8.20561 --0.006572685 -26.6311 8.53369 -0.716113 -26.635 9.18025 -0.77614 -27.1397 10.0469 -1.05652 -26.4782 10.7392 -0.656988 -25.9826 11.4098 --0.216678 -25.4904 11.557 --0.481458 -25.4373 12.4948 -0.03084727 -25.2949 13.2875 --0.573587 -25.9575 13.6867 --0.200951 -26.6732 14.2632 --0.733612 -27.5667 14.4088 --0.233464 -27.5595 15.2468 --1.1828 -27.4525 15.6123 --1.12796 -27.4415 16.5979 --0.502434 -27.7334 17.3217 --0.700554 -27.3487 18.2064 --1.00912 -26.6588 17.539 --0.987297 -26.1222 18.3746 --1.59682 -25.3207 18.0438 --1.62191 -25.0287 17.0786 --2.10594 -25.2279 16.2842 --1.60907 -24.6897 15.639 --0.876122 -24.1887 15.2298 --1.44249 -24.1263 14.4007 --0.56479 -23.7399 14.1555 -0.110963 -23.5695 14.8308 -1.06158 -23.272 14.5201 -1.4566 -24.1711 14.4872 -2.37447 -24.4431 14.1512 -2.63715 -23.891 14.9731 -3.46508 -23.3658 14.543 -2.96624 -22.7441 13.9468 -3.76553 -23.334 13.6281 -3.79808 -24.2525 13.2187 -3.52321 -24.0009 12.2259 -2.584 -23.6272 12.4786 -1.67907 -23.4555 12.6389 -1.1521 -23.494 13.4485 -1.11797 -24.3445 12.8297 -1.54844 -24.463 11.9369 -1.61891 -24.8841 11.0267 -2.53561 -25.2605 11.344 -2.78562 -25.5501 10.427 -3.76353 -25.6907 10.5259 -3.55617 -25.2277 9.58969 -3.36987 -24.8313 8.67574 -4.14012 -25.1806 8.07 -5.14181 -24.8987 7.87121 -5.9522 -25.4974 8.04003 -6.85831 -25.3212 8.53151 -6.86585 -26.2808 8.60469 -6.44395 -27.1857 8.3371 -6.33149 -27.9985 8.89513 -6.85272 -28.7764 9.26474 -6.62253 -28.1513 10.0319 -5.75778 -28.4818 9.90541 -5.38957 -27.8654 10.5222 -4.62468 -27.7613 9.78821 -3.94717 -27.963 9.12652 -3.93444 -26.9711 9.13797 -3.5934 -27.0736 8.20688 -3.42462 -26.7948 7.2389 -4.06156 -27.0662 6.50515 -3.28864 -27.1677 5.90157 -2.46353 -27.8413 6.17879 -1.93009 -27.5067 5.43119 -1.59997 -28.276 5.90894 -0.83552 -28.9152 6.26924 -1.24913 -29.5007 6.99391 -1.29642 -30.4602 7.08401 -1.49843 -30.114 7.99986 -2.30709 -29.6166 8.27328 -1.57615 -29.3501 8.9327 -1.61161 -28.7752 9.73419 -2.12376 -28.071 10.167 -1.63044 -28.0531 11.0027 -0.734307 -27.9152 10.6489 -0.807459 -28.3035 11.5567 -0.461584 -27.6263 12.2163 -1.35438 -27.8603 12.5701 -1.28963 -26.8496 12.3417 -2.01349 -27.1638 11.7205 -2.46607 -26.4398 12.1324 -1.93959 -25.8992 12.7972 -2.3566 -26.2365 13.6592 -3.33544 -26.2754 13.6219 -4.08726 -26.0701 14.2603 -4.20604 -26.9552 14.7261 -4.70396 -26.2083 15.3324 -5.65204 -26.0619 15.6366 -5.54673 -25.6003 16.5173 -5.54423 -24.614 16.6007 -5.83167 -24.7577 15.6306 -5.20853 -24.082 15.1549 -6.1222 -24.058 14.9134 -6.66397 -23.5562 14.1941 -6.68759 -23.04 15.116 -6.32235 -23.0095 16.0716 -6.13542 -22.0236 16.323 -6.78645 -22.0278 17.049 -6.33427 -22.6708 17.7244 -6.06887 -23.3432 18.4467 -5.32258 -23.4648 19.1422 -4.37887 -23.7634 19.4548 -3.8784 -24.5617 19.2538 -4.27229 -24.7232 20.1783 -3.42339 -24.3393 20.5526 -3.36913 -25.3153 20.3022 -2.87804 -25.5863 21.1708 -2.09713 -25.8004 21.7505 -2.43605 -26.3985 20.9227 -3.1334 -26.8931 20.4288 -4.10975 -26.6882 20.3058 -3.85087 -26.2267 19.4088 -2.90517 -26.5396 19.2663 -2.29152 -25.7341 19.1811 -2.92481 -24.9178 19.0206 -2.38267 -24.1762 19.4055 -2.94325 -23.7052 18.8028 -3.24194 -22.8151 18.4434 -3.82621 -22.7165 17.5647 -3.41857 -22.1278 16.8592 -2.54716 -21.846 16.4648 -2.09006 -22.536 15.859 -1.45522 -22.2497 16.5675 -1.68968 -23.1552 16.8379 -0.887876 -23.7107 16.6331 -0.399985 -22.9812 17.0319 --0.31213 -22.3248 16.8222 -0.163992 -22.7612 16.0343 -0.174185 -22.1584 15.2372 --0.810391 -21.8673 15.1964 --0.48581 -22.0679 14.3025 --1.3678 -22.4179 13.7687 --1.1562 -21.6924 13.147 --0.78409 -20.8726 13.575 -0.09470097 -21.3602 13.5353 -0.777126 -21.9583 13.7832 -0.44622 -22.7062 13.2566 --0.03000863 -23.3829 12.7188 --0.610865 -23.7343 12.0372 --1.55232 -24.1415 12.1249 --2.30107 -24.3469 11.5733 --2.523 -24.5548 12.5104 --2.58265 -24.3953 13.4867 --2.83629 -23.497 13.3208 --2.25993 -23.4314 14.1756 --2.13969 -22.7912 14.9809 --2.15603 -23.3361 15.8462 --2.79124 -23.2592 16.6183 --3.59935 -23.6207 17.0977 --3.89708 -23.5245 18.059 --3.3101 -22.747 17.9856 --2.44118 -22.3407 18.0574 --2.15803 -21.4529 18.0049 --1.90881 -21.0118 18.8369 --1.13707 -21.5799 18.9824 --0.484177 -21.4616 19.7388 -0.01251117 -21.727 20.5728 -0.161859 -22.6651 20.8715 --0.03410003 -23.6637 20.9497 -0.52687 -24.5226 21.0192 -0.532925 -25.442 21.5028 --0.472655 -25.446 21.4809 --1.37446 -25.7227 21.1811 --1.46507 -25.8269 22.1564 --1.2881 -24.8042 22.0565 --1.62893 -24.4157 21.1819 --1.85474 -25.0453 20.3475 --2.36318 -25.8979 20.1873 --3.16894 -25.2585 20.4277 --3.57156 -24.4207 20.4528 --4.54503 -24.4209 20.2405 --5.52895 -24.3369 20.3074 --6.37144 -24.9365 19.9056 --6.9838 -24.5353 19.2033 --7.24008 -23.5232 19.2774 --7.07351 -22.6728 18.7672 --8.02285 -22.4234 18.8033 --8.23905 -23.3358 19.0896 --9.14556 -23.6939 19.0285 --8.73742 -24.5376 18.6243 --9.51019 -25.2223 18.718 --9.70246 -26.1939 18.6072 --10.708 -26.3182 18.7596 --11.6716 -26.4342 18.3661 --12.4937 -27.081 18.4881 --11.9714 -27.8286 18.9425 --11.5439 -28.6414 19.2627 --11.4074 -29.1572 20.089 --10.4892 -29.3092 20.3638 --10.5159 -29.0347 19.4368 --10.5257 -30.02 19.3037 --10.6489 -29.6384 18.3807 --11.0138 -28.9419 17.7084 --10.1331 -28.7683 18.3149 --9.3416 -28.5523 17.6763 --9.6858 -28.0625 16.9398 --9.24671 -27.7551 16.14 --9.54019 -27.8586 15.2271 --10.1879 -27.2647 15.7918 --10.0849 -26.8799 16.7249 --9.31915 -26.5037 16.2415 --8.97102 -26.6635 15.2804 --9.14834 -26.2854 14.3889 --8.23188 -26.3753 14.4552 --7.84262 -27.2627 14.7027 --8.06001 -27.8947 14.0239 --7.45887 -28.5814 14.3882 --7.00771 -28.6853 13.5042 --6.53022 -28.1486 12.8046 --5.62054 -28.2274 13.3704 --5.06215 -27.7064 12.6767 --5.81477 -26.9588 12.6801 --5.14186 -26.7293 11.8991 --5.03935 -26.3616 12.8136 --4.9154 -26.3598 13.7381 --4.08197 -26.0099 14.2226 --3.46725 -25.4384 14.8404 --4.27884 -24.9136 14.7485 --5.10321 -24.8342 15.27 --4.42001 -24.4131 15.8104 --4.79508 -24.4356 16.7017 --5.53575 -23.7539 17.033 --5.7501 -23.6396 18.0262 --5.94048 -22.6733 17.98 --6.52284 -22.9874 17.2244 --6.44533 -22.2642 16.5577 --7.15121 -21.8054 16.0598 --6.72604 -20.9542 16.5032 --7.46794 -20.5757 15.9841 --7.19369 -19.8468 16.5603 --7.88099 -20.1815 17.2086 --7.60257 -19.6976 17.9871 --6.74804 -19.4884 18.4008 --6.03555 -19.7087 18.9722 --5.38873 -19.1204 19.3274 --5.78765 -18.318 18.8767 --5.06561 -17.8807 19.4545 --4.25904 -17.2328 19.2205 --3.92603 -16.5096 19.8651 --3.1054 -15.8943 19.6587 --2.64585 -16.6987 20.12 --3.28847 -16.8075 20.826 --3.7815 -17.6139 21.1534 --4.44437 -17.1303 20.6506 --5.13194 -16.4811 21.0998 --5.70077 -16.4709 20.3017 --6.51383 -15.8338 20.1565 --7.46278 -15.5791 20.0643 --7.27834 -15.6984 19.0724 --6.78736 -16.4565 18.6168 --6.44325 -15.6733 18.1997 --5.93119 -14.8477 18.4148 --5.39244 -13.9372 18.3976 --5.71618 -13.5547 19.2177 --5.50961 -12.5173 19.1616 --5.25301 -12.0544 18.3319 --4.53676 -11.6754 17.8329 --4.85151 -11.9309 16.9261 --5.03605 -12.6697 16.2686 --5.87721 -13.2378 16.0872 --6.41311 -13.2366 16.8715 --7.23485 -12.6469 17.2036 --7.42276 -13.2718 17.858 --7.8791 -14.2312 17.8216 --8.79398 -13.8059 17.6695 --9.30439 -14.4913 17.084 --9.09481 -13.635 16.5333 --9.72135 -13.9192 15.7891 --10.4781 -13.3417 15.5439 --10.6267 -13.9545 16.2763 --11.5079 -14.2793 16.7263 --11.1142 -14.6404 17.5589 --10.528 -14.7966 18.3273 --9.70582 -15.2743 18.5442 --10.1866 -16.2123 18.4838 --10.165 -17.0995 19.0494 --11.0962 -17.4082 19.3316 --10.4385 -18.0636 19.2244 --11.298 -18.6121 19.2929 --11.2919 -18.3803 20.3298 --10.6828 -18.4118 21.1192 --10.7422 -17.4101 21.0978 --11.2026 -17.4099 21.9795 --12.1396 -17.1143 21.7081 --12.4634 -16.5833 22.473 --12.5368 -15.5895 22.6296 --11.5426 -15.7873 22.5737 --11.8052 -15.9041 21.6364 --11.2329 -16.1212 20.8557 --10.7455 -16.132 20.041 --11.6815 -16.2169 19.7123 --12.0337 -16.1453 18.7399 --12.6742 -16.5683 18.1314 --12.0149 -16.8951 17.393 --12.438 -16.3624 16.7644 --11.5579 -16.6103 16.3077 --10.6908 -16.2303 16.5427 --10.0058 -15.6926 16.8669 --9.19448 -15.968 16.2911 --9.44073 -15.7699 15.3374 --9.67662 -16.6259 14.8305 --10.3851 -16.3487 14.2622 --10.8591 -16.4952 13.3854 --11.5681 -17.2469 13.6592 --11.9074 -18.1433 13.8545 --11.8994 -18.381 12.9376 --11.4135 -18.4116 12.1058 --10.8809 -17.9966 12.81 --10.2183 -18.6004 13.3459 --9.86835 -19.1208 14.1503 --8.87507 -19.144 13.9304 --8.05983 -18.578 13.9249 --8.09784 -17.7121 14.4711 --8.60621 -16.807 14.6001 --8.4019 -17.1634 15.4354 --7.62568 -16.4589 15.5323 --7.66705 -15.8741 16.3795 --7.60255 -16.1253 17.365 --7.76913 -17.1362 17.3297 --7.54774 -17.6674 18.131 --7.98511 -17.1014 18.8467 --7.28034 -17.1813 19.5231 --7.96595 -17.9258 19.5959 --8.26694 -17.7012 20.5269 --8.05197 -18.1396 21.4358 --7.30349 -17.5781 21.1136 --7.28509 -17.449 22.091 --7.58323 -16.9566 22.892 --7.5624 -16.3028 22.0871 --7.07354 -15.7103 22.6975 --7.76889 -15.4759 23.4416 --8.2801 -15.6595 24.3045 --8.19737 -16.0739 25.2486 --8.04954 -17.0596 25.3942 --8.51606 -17.8368 25.7287 --8.62742 -18.4899 26.5581 --9.38812 -18.2545 27.1518 --8.75255 -18.8434 27.599 --8.66947 -19.7066 27.1025 --8.35385 -20.7039 27.2569 --8.5254 -20.6776 26.3212 --9.16916 -21.3531 26.0486 --9.68347 -20.5781 25.6684 --9.93035 -20.9536 24.7293 --9.31292 -21.4752 24.0775 --9.11485 -20.781 23.3248 --8.65679 -20.2238 24.0518 --7.66083 -20.016 23.9571 --7.91193 -19.0385 23.8127 --7.6372 -18.5029 24.5857 --8.27473 -19.0409 25.1389 --7.68575 -19.7244 25.6739 --6.68931 -19.6899 25.4424 --6.8236 -20.6117 25.9194 --5.86874 -20.1621 26.0383 --5.47412 -20.5625 26.8344 --4.71573 -20.7621 26.1404 --4.56754 -19.7668 26.3823 --3.98006 -20.2297 27.0652 --3.92964 -19.2061 26.9898 --4.89529 -18.9113 27.0637 --5.10632 -17.9097 27.1824 --5.5715 -17.2045 26.6137 --4.84944 -16.7634 26.1001 --3.94242 -16.6438 25.7508 --3.14103 -16.4021 25.2192 --3.35132 -15.7486 25.9304 --2.76775 -15.3024 25.2748 --2.17604 -14.5139 25.1945 --1.70435 -13.895 24.5228 --1.26579 -14.5957 23.966 --0.48509 -14.7577 23.431 --0.272772 -15.4431 24.1348 -0.103813 -15.5876 25.0554 --0.369081 -14.7419 25.2415 --1.07511 -14.5062 25.8214 --1.08398 -15.5327 26.0883 --2.05371 -15.324 26.3184 --2.45094 -15.1741 27.2699 --2.61954 -15.0977 28.2162 --2.97413 -15.4522 29.1344 --3.06894 -15.9939 29.931 --2.61721 -16.776 29.5453 --3.23666 -16.4799 28.8108 --2.73721 -16.3844 27.944 --3.59764 -15.9838 27.7563 --3.83091 -15.3349 26.9642 --3.68725 -14.3879 26.6733 --3.57378 -13.4284 26.3879 --3.74693 -12.4219 26.273 --3.99801 -12.4045 25.2997 --4.73538 -13.138 25.0926 --5.04249 -13.6616 25.9451 --5.08535 -14.4448 26.5524 --5.75517 -14.0775 27.0102 --5.59186 -13.617 27.8681 --5.20866 -14.6125 27.9267 --6.11328 -14.9814 28.073 --6.39469 -14.2661 28.7306 --7.0818 -13.5561 28.4887 --6.44385 -13.2595 27.8282 --7.42289 -13.2061 27.5456 --7.94154 -14.0528 27.4468 --7.64038 -13.9516 26.5447 --8.18159 -14.0816 25.6834 --8.63178 -14.5505 24.9002 --9.43736 -14.7685 24.396 --9.76875 -15.5633 23.9243 --10.1182 -16.3703 23.4132 --10.6146 -17.2777 23.4551 --11.2882 -17.9909 23.3277 --11.995 -18.2389 22.6706 --11.4503 -19.0615 22.5932 --11.232 -19.647 23.3482 --11.7662 -20.1125 22.6946 --10.9726 -20.7058 22.2877 --10.5666 -20.7442 21.365 --11.4259 -20.5239 21.4039 --11.9979 -19.6795 21.652 --12.7592 -18.9781 21.6011 --13.2415 -19.7656 21.3758 --13.1434 -19.2594 20.4534 --12.1236 -19.2168 20.44 --11.8405 -19.8443 19.7302 --12.5574 -20.0584 19.0178 --13.2557 -20.7334 19.3396 --14.2063 -20.8814 19.2499 --14.6876 -20.0991 19.6854 --14.2323 -20.0109 20.5348 --14.689 -19.8672 21.4413 --14.309 -19.1562 22.0289 --14.4431 -18.5881 22.9321 --14.3278 -19.5094 23.3333 --14.1228 -19.3539 24.3298 --14.5235 -20.0491 25.0076 --14.3519 -19.1686 25.3429 --14.2934 -19.5688 26.2989 --15.2791 -19.6515 26.4714 --15.2584 -19.3511 27.4474 --15.5372 -18.4223 27.1582 --15.513 -17.4517 27.2419 --14.9016 -16.7657 27.5097 --14.176 -16.3833 28.0416 --13.8883 -16.2869 28.8918 --14.6883 -16.8679 28.8448 --15.1372 -17.7551 29.122 --15.8524 -17.2092 28.5187 --16.3952 -16.5583 27.9363 --16.5391 -16.6507 26.9058 --16.7358 -15.7097 26.6077 --16.1617 -15.961 25.8889 --15.6037 -15.2783 26.2909 --15.3217 -14.9598 27.2333 --14.8587 -14.9614 28.1458 --15.0774 -14.1763 28.7593 --15.2979 -13.2778 29.0163 --16.0244 -12.7038 29.3932 --16.9587 -12.9738 28.9447 --16.7835 -12.0703 28.6068 --17.4411 -11.9027 29.4084 --17.8886 -11.5403 28.6411 --17.3513 -10.8472 28.2815 --16.8358 -10.4771 27.5794 --16.7526 -9.47209 27.6357 --16.6165 -8.46407 27.6533 --17.1518 -7.5669 27.811 --17.1646 -6.70497 27.3267 --16.4303 -6.02934 27.308 --16.4266 -6.54797 26.4411 --16.0054 -6.89585 25.6954 --15.0374 -6.84129 25.4815 --15.0911 -6.06164 26.0504 --14.4521 -5.40231 25.703 --13.9652 -4.55283 25.2846 --14.9797 -4.31418 25.4686 --14.9092 -4.07382 24.5592 --14.7151 -3.21017 24.9593 --14.5621 -2.4174 25.5106 --14.973 -1.89718 26.3119 --15.9683 -1.71531 26.3502 --16.9596 -1.47679 26.1897 --16.7071 -0.5897181 25.8218 --16.0002 -0.4847961 25.1537 --16.6024 -1.28446 24.9286 --17.0393 -1.74433 24.1344 --17.0457 -2.69663 23.863 --17.1312 -3.58911 24.3428 --16.6889 -4.00914 23.5284 --15.8246 -3.46588 23.6833 --15.67 -3.50121 22.7003 --16.427 -2.95036 22.3833 --17.0308 -3.49368 21.8502 --17.7311 -2.89337 21.4696 --18.737 -2.61047 21.2764 --18.275 -2.79591 20.3799 --18.8206 -3.64982 20.5265 --19.6051 -3.75862 19.8246 --20.3738 -3.61352 19.2042 --20.6824 -2.66151 19.3487 --21.4669 -3.03126 19.8227 --22.0037 -3.58308 20.534 --21.3179 -4.28817 20.583 --20.4879 -4.59355 21.0812 --20.6328 -4.30987 22.0609 --20.6024 -3.90417 22.9094 --21.2951 -4.02918 23.5881 --21.584 -4.67228 24.3601 --21.3234 -4.40695 25.2496 --20.375 -4.69147 25.1209 --19.7256 -5.4119 25.037 --19.1675 -5.1292 24.2648 --19.7328 -4.3966 23.9174 --19.7064 -4.95229 23.097 --19.7359 -5.09788 22.1259 --19.391 -4.75572 21.2171 --18.8103 -5.5442 21.2532 --18.4147 -6.30364 20.7949 --18.8577 -7.01715 20.2805 --18.5467 -7.50618 19.5048 --17.9568 -7.65583 20.2486 --17.487 -8.54174 20.4205 --16.7588 -8.98013 19.8326 --16.5758 -8.00815 19.5956 --16.2571 -7.0243 19.6966 --16.0143 -6.31483 18.9925 --15.2344 -6.00696 18.3795 --14.4323 -6.05816 17.8213 --15.2716 -6.30961 17.2729 --15.9724 -6.95308 17.2688 --16.8955 -6.59841 17.1697 --17.7682 -7.30675 17.2205 --18.5367 -7.49246 17.8403 --18.2989 -8.34145 17.3868 --17.337 -8.57548 17.1086 --16.5474 -8.93688 16.7022 --16.6185 -9.15321 17.662 --16.5483 -10.0871 17.2301 --17.1672 -10.7683 17.6011 --16.3082 -11.1802 17.7183 --15.9479 -11.6197 16.8738 --15.1189 -11.0084 17.0329 --14.7565 -11.9251 16.7229 --13.7592 -12.1883 16.905 --14.2061 -13.0513 16.5453 --14.9642 -13.0271 17.0654 --15.2854 -13.5587 16.3513 --15.8904 -14.0551 16.9848 --16.0984 -14.8679 16.4998 --16.8958 -15.3377 16.8462 --17.4431 -14.6573 17.3816 --17.8947 -13.835 17.1725 --18.8192 -13.9604 16.7034 --19.613 -13.5918 16.3105 --20.3084 -13.6606 16.9341 --20.2769 -14.6266 16.6566 --21.2026 -14.9576 16.8346 --21.3421 -15.259 15.9106 --21.8675 -14.5042 15.4322 --21.2252 -14.3667 14.6204 --20.2483 -14.3586 14.2852 --20.1064 -13.3779 14.3925 --20.1835 -13.0456 15.2669 --20.515 -12.3431 15.9907 --20.2812 -11.5879 15.462 --21.2773 -11.3453 15.0964 --21.7985 -10.6008 15.445 --21.4939 -10.7128 16.3995 --20.692 -10.2363 16.9441 --20.654 -9.77944 17.8815 --21.5376 -10.1128 18.1064 --22.0979 -10.9348 18.1857 --22.6792 -11.6444 18.6224 --22.5154 -12.2933 19.4096 --22.5723 -11.7236 20.2381 --23.2694 -12.1977 20.8684 --22.4455 -12.7398 20.9281 --23.1573 -13.1984 20.4309 --23.3559 -13.9609 19.7631 --23.2379 -13.2547 19.1031 --23.4759 -13.8726 18.3867 --24.4327 -13.8269 18.656 --25.4578 -13.6325 18.8294 --25.5707 -13.6451 19.8314 --24.9504 -12.9648 20.2063 --25.1186 -12.0285 20.4371 --25.9551 -11.5178 20.3335 --25.876 -10.9292 21.0863 --25.2456 -10.4434 21.6051 --24.9783 -11.4033 21.5771 --24.4422 -12.192 21.7103 --23.6387 -11.5575 21.7145 --23.4415 -10.8955 20.9646 --23.0785 -10.461 21.8559 --23.1605 -9.87577 22.6797 --23.0962 -10.4397 23.4798 --22.6508 -11.1436 22.9126 --21.876 -11.4645 23.4086 --21.7159 -11.6546 24.3664 --21.2289 -12.3501 24.8992 --20.9433 -11.468 25.3777 --21.4905 -10.7767 25.8702 --21.303 -10.5342 26.7716 --20.433 -10.9788 26.8105 --20.1955 -10.2023 26.1829 --19.4408 -10.3201 26.8463 --19.0637 -9.44911 27.1705 --19.5797 -8.90732 26.4761 --20.497 -8.6222 26.6891 --20.7885 -7.82599 26.2452 --21.4229 -7.92819 25.425 --21.7291 -7.05132 25.0931 --22.4997 -7.40124 25.683 --22.6616 -7.59947 24.7542 --22.5917 -7.12027 23.9675 --22.4931 -7.4293 22.9852 --23.2204 -7.22561 22.3092 --22.7929 -6.70239 21.5699 --22.7681 -6.3387 20.6226 --23.4158 -6.76184 19.9514 --23.3657 -5.80011 19.8908 --23.8214 -5.03201 19.5487 --24.2249 -5.57196 18.8657 --24.8174 -5.87683 19.675 --25.5617 -5.95881 20.2926 --24.9291 -5.93948 21.0136 --24.0678 -5.71726 21.4522 --23.7052 -5.66963 22.3666 --23.071 -5.13882 21.9123 --22.9869 -5.02625 22.9209 --22.3019 -5.75401 22.8445 --21.5147 -6.27022 23.0202 --20.8394 -6.72651 23.6688 --20.303 -7.46143 24.0319 --19.3662 -7.30051 24.4012 --19.4187 -7.23002 25.3772 --18.6602 -7.79517 25.0335 --18.1273 -8.58633 25.0186 --17.3517 -8.9683 24.5408 --17.0837 -9.64125 23.7853 --16.1265 -9.96092 24.0671 --15.3586 -9.4639 23.7846 --15.624 -9.09088 24.6663 --15.8706 -8.26117 24.1895 --16.2806 -7.55833 24.6397 --16.2503 -7.04426 23.8273 --16.1328 -6.62698 22.8536 --16.8318 -6.23575 22.2791 --16.8299 -5.34595 21.8877 --15.9808 -4.87865 21.863 --15.4175 -5.65394 22.0081 --15.0505 -6.44001 22.4856 --14.84 -5.72865 23.0758 --13.8677 -6.15882 23.0146 --13.1397 -5.98502 22.282 --13.0941 -5.12391 21.793 --13.5292 -5.67529 21.044 --13.7913 -6.60061 21.0412 --13.6184 -7.23404 20.2868 --13.1319 -7.88142 20.9542 --12.3106 -7.98622 21.4035 --12.1476 -7.80767 22.3451 --12.3106 -8.33743 23.1602 --11.3976 -8.19743 23.4937 --10.6271 -7.77336 23.0571 --11.2756 -6.9686 22.9895 --12.3022 -6.74315 22.9404 --12.8889 -7.44288 23.2993 --12.1911 -6.94348 23.9019 --11.522 -7.4256 24.4598 --10.8649 -7.58938 25.1334 --10.8823 -8.45499 24.7193 --9.92946 -8.64666 24.8669 --10.0608 -9.18774 25.7178 --9.26556 -9.6382 25.3365 --8.475 -9.34272 25.8805 --8.87636 -8.43431 25.9445 --8.54313 -8.44303 25.0122 --8.68253 -7.54128 25.3381 --8.5132 -7.146 24.3579 --9.35516 -6.59228 24.4788 --8.84671 -6.39116 23.6097 --7.99895 -6.35855 23.0846 --7.88448 -6.88183 22.19 --6.89793 -6.75182 21.8784 --6.26864 -6.99816 22.6544 --6.68149 -7.77815 22.9729 --7.3633 -8.06454 23.6666 --7.97337 -7.39204 23.2191 --8.63881 -7.92766 23.661 --8.99322 -8.76848 24.095 --9.76219 -9.4128 24.0899 --9.72335 -10.2925 23.6721 --10.5807 -10.7911 23.7854 --10.9255 -10.7031 24.7423 --10.5605 -10.4276 25.6299 --10.6524 -10.427 26.6021 --10.7348 -11.4241 26.3535 --11.1754 -12.3096 26.5236 --11.3409 -12.2899 25.4973 --11.0069 -13.0497 24.8685 --9.99027 -13.0507 25.0812 --9.43625 -12.2813 24.7316 --8.64563 -12.4617 25.2939 --8.55912 -13.1647 24.568 --8.56346 -13.3295 23.5321 --8.07098 -13.5159 22.661 --7.75684 -12.5524 22.8464 --7.78074 -11.5666 22.7628 --8.6118 -11.2963 22.3509 --7.96638 -10.4891 22.3557 --8.72854 -10.157 22.8887 --9.58592 -9.99251 22.368 --9.54366 -9.85945 21.3744 --8.62648 -9.41592 21.0322 --8.72938 -10.3802 21.3882 --7.84309 -10.6841 21.1092 --7.89715 -10.112 20.3013 --7.01173 -9.67758 20.638 --6.25085 -9.31552 21.1516 --6.77076 -8.44659 21.2927 --6.58973 -8.54534 20.3003 --6.52735 -7.98891 19.4617 --6.77199 -7.62752 18.5687 --6.95144 -7.00528 19.3177 --6.69129 -6.03699 19.4183 --5.9621 -5.98704 20.2022 --5.25744 -5.3858 19.6458 --5.87893 -5.20311 18.8712 --6.47162 -4.47113 18.5365 --6.88199 -3.91654 17.8393 --7.23761 -4.80785 17.5495 --8.12624 -4.51024 17.9324 --9.07345 -4.75816 18.1272 --9.66788 -5.51897 17.7675 --10.5639 -5.08309 17.5697 --10.0731 -4.76253 18.4181 --10.1913 -4.7029 19.4439 --10.6915 -5.51886 19.416 --10.0917 -6.15035 19.8272 --9.50178 -6.88919 20.1233 --8.52426 -7.14324 19.7996 --8.45161 -6.97396 18.7867 --8.81078 -7.07562 17.8277 --8.38704 -7.76464 17.2272 --8.80422 -7.62946 16.3327 --8.39979 -7.93653 15.4825 --8.05114 -8.82905 15.4812 --8.28114 -9.75574 15.1497 --8.97959 -9.36762 14.5247 --9.89542 -9.34574 14.871 --9.73039 -8.91341 15.7845 --10.3752 -8.87255 16.5613 --10.3599 -7.86416 16.3597 --11.3265 -7.84972 15.8942 --12.3186 -7.72608 16.2106 --12.9499 -6.92321 16.2028 --12.7351 -7.15484 17.186 --12.8097 -7.89174 17.9096 --12.7746 -7.91037 18.9275 --13.5501 -8.56062 18.8628 --14.3495 -8.80163 19.2871 --14.9009 -9.14188 20.0401 --14.5734 -9.85185 20.7145 --13.8939 -10.048 20.0459 --13.3633 -10.4018 19.1655 --12.4734 -10.7407 18.7963 --12.0398 -11.6115 18.8743 --12.4961 -11.6901 19.7345 --13.1879 -12.2574 20.2301 --13.9948 -12.1687 19.8259 --14.539 -12.1786 20.6512 --15.2155 -12.105 21.3049 --14.4407 -11.4568 21.5728 --14.9724 -10.6056 21.3467 --15.055 -10.6173 22.3641 --14.9821 -11.4167 22.8041 --15.94 -11.372 23.1827 --15.974 -12.2738 22.7926 --16.2737 -13.1435 23.1906 --17.1505 -13.0583 22.8491 --17.023 -14.018 22.7491 --16.9612 -14.9577 22.3334 --16.6308 -15.6678 22.8782 --16.543 -15.4906 23.8701 --15.6579 -15.2354 23.6288 --15.3509 -14.233 23.7797 --14.5266 -13.8087 24.1113 --13.619 -13.6441 23.6613 --13.4555 -12.7003 23.7173 --14.0966 -11.9588 23.7972 --14.4793 -12.2022 24.6443 --15.4839 -12.3055 24.9095 --15.8294 -11.3123 24.9249 --15.4906 -10.4806 25.4167 --14.7888 -9.90048 25.1738 --14.8462 -10.4824 24.3447 --13.8945 -10.2966 24.6139 --13.3354 -10.6145 25.4171 --13.5112 -9.60895 25.2843 --12.6915 -9.31112 24.8737 --12.0937 -9.68026 25.633 --12.1601 -10.2951 26.3733 --11.8913 -10.5554 27.3399 --12.6401 -11.2411 27.111 --12.7128 -11.8584 26.3429 --13.0572 -12.6683 25.8101 --12.7667 -13.07 26.7037 --13.7584 -13.1668 26.9926 --13.3018 -13.2807 27.85 --13.7195 -12.7147 28.4569 --14.1759 -12.2872 29.2316 --13.6923 -11.4739 28.8769 --14.4353 -11.3904 28.1861 --14.6913 -10.4763 27.9851 --13.9752 -9.90171 28.2723 --12.9442 -9.9411 28.1352 --12.776 -9.98031 29.0935 --12.7506 -10.1391 30.0842 --12.592 -10.8268 30.7909 --12.4352 -10.5791 31.729 --12.706 -9.72422 31.2908 --12.4446 -8.84752 31.7444 --12.4602 -7.89314 31.4568 --11.8107 -7.82755 30.6483 --11.4676 -6.85624 30.7978 --11.2739 -6.17709 30.1011 --10.3384 -6.47646 29.9639 --10.8872 -7.25832 29.5934 --10.7392 -7.92567 30.3007 --10.9245 -8.52177 29.5084 --10.4337 -8.11911 28.7592 --10.5782 -8.1771 27.7933 --11.3223 -8.11876 27.1622 --11.1668 -7.47903 26.4067 --11.8484 -6.97418 25.9909 --12.7121 -6.95536 26.4379 --12.2262 -6.11749 26.6943 --12.7724 -5.32829 27.0418 --13.0548 -4.65336 26.3032 --13.1012 -4.18886 25.3584 --12.4986 -4.75048 24.8162 --11.7017 -4.53946 24.2716 --12.0264 -3.64389 24.055 --12.0688 -3.92831 23.0334 --12.0435 -3.14987 22.4682 --11.3999 -2.6444 23.0745 --11.4227 -2.59358 24.0787 --11.3753 -2.4753 25.0866 --12.2667 -2.06435 24.8185 --12.5848 -1.81631 23.8717 --12.0096 -1.68228 23.1234 --11.9091 -1.86169 22.1114 --11.0285 -2.25799 22.1598 --10.559 -1.57914 21.5817 --10.8128 -2.06642 20.7531 --10.4803 -3.02095 20.5875 --10.401 -3.59043 19.7656 --11.1343 -4.26348 20.0563 --12.0449 -4.4754 20.3364 --11.8838 -3.45458 20.6074 --12.4225 -2.91007 21.2617 --13.019 -2.74261 22.0016 --13.1923 -3.26322 22.7933 --14.2001 -3.46362 22.7229 --14.4232 -2.94191 21.9151 --14.9467 -3.18348 21.0548 --14.8441 -4.09531 20.7972 --15.5072 -3.69947 20.1486 --15.7368 -4.23401 19.3423 --16.1448 -4.05363 18.4323 --15.8052 -4.80459 17.8201 --16.3903 -5.46796 17.4357 --17.2901 -5.38252 17.1133 --18.0764 -5.23962 17.7126 --18.6074 -6.03023 17.9997 --19.2671 -6.6645 18.0932 --19.9199 -7.38276 17.883 --20.2001 -7.98733 18.6157 --19.8692 -8.67504 18.0391 --19.5243 -8.7733 19.0198 --20.3166 -9.23116 19.4277 --20.0842 -10.2228 19.5742 --19.4385 -10.2009 18.8354 --19.3343 -10.2716 17.8946 --19.1319 -11.0613 17.2941 --18.4564 -11.164 16.5692 --17.4024 -11.1156 16.6734 --17.3879 -11.131 15.6775 --17.9397 -10.4549 15.2394 --17.8559 -10.5041 14.2974 --17.9709 -11.3806 13.9071 --17.3818 -11.961 13.2727 --16.5816 -12.5189 13.7007 --15.7899 -12.0165 14.0791 --14.8625 -12.0951 13.8824 --14.8263 -11.153 13.702 --15.4132 -10.6632 12.9975 --15.9967 -11.3467 12.5275 --16.2252 -11.0667 11.5492 --15.4034 -10.4851 11.2336 --15.7317 -9.8602 10.4954 --16.3598 -9.79076 9.69623 --16.6558 -9.47758 8.86158 --16.9034 -8.51422 9.16669 --17.1514 -8.18166 10.0722 --17.9136 -7.65713 9.7389 --18.4221 -7.54334 8.89693 --18.9739 -7.35429 8.04365 --19.5353 -7.78264 7.34318 --18.5828 -7.98184 7.05121 --17.5422 -8.01225 6.88422 --17.4067 -7.04716 6.9567 --17.7364 -6.22406 6.40823 --17.6647 -7.15582 5.95328 --18.0995 -7.3024 5.15454 --19.123 -7.40957 5.258 --19.3571 -8.4383 5.1358 --18.4206 -8.69245 5.04938 --18.8868 -9.18479 4.36119 --19.5662 -9.84982 4.68354 --18.928 -9.86664 5.36154 --18.1402 -10.3628 5.82505 --17.8677 -10.9856 6.57123 --17.2168 -11.2934 7.26523 --17.5769 -10.6648 7.99151 --18.2202 -10.5203 8.62465 --18.8863 -10.9446 7.97711 --18.6643 -11.6209 8.69037 --17.6858 -11.5833 9.06897 --18.169 -12.3931 9.43196 --17.2372 -12.8759 9.35416 --16.3767 -12.327 9.34308 --15.8093 -12.878 9.89257 --15.7391 -13.695 9.41949 --16.2584 -14.5249 9.02677 --16.4353 -13.7727 8.36688 --16.708 -13.2385 7.56292 --15.9808 -12.6088 7.33496 --14.93 -12.4963 7.4124 --14.0421 -12.7034 7.09583 --13.4657 -12.8725 7.81163 --13.2073 -13.4659 7.03725 --13.6635 -13.6677 6.10394 --14.5061 -14.1862 5.85012 --14.0589 -13.7359 5.13811 --14.3586 -13.5461 4.20289 --13.7307 -14.0883 3.65636 --14.2577 -13.3186 3.12609 --15.0485 -12.8493 2.95356 --14.815 -11.8899 3.16312 --15.5913 -11.3731 3.30834 --16.284 -10.6567 3.01516 --16.4799 -10.0128 3.72987 --17.4047 -10.3474 3.60083 --17.7145 -11.3193 3.40233 --17.8889 -11.2387 2.38898 --18.8365 -10.9893 2.35673 --19.2202 -10.0996 2.55681 --19.4736 -9.87045 3.48042 --19.5157 -8.9874 2.92432 --19.3594 -8.35047 3.72188 --18.479 -7.74866 3.74324 --18.0082 -7.04627 3.14702 --18.1096 -6.77018 4.10902 --18.4375 -5.89883 4.39956 --17.6916 -5.85959 3.76617 --16.8817 -6.07979 3.30263 --15.8755 -6.31547 3.34363 --15.3912 -5.6536 3.87336 --15.7007 -5.58853 4.81143 --16.0415 -6.30549 5.55861 --15.9028 -7.01093 6.18353 --15.2602 -7.67732 5.79662 --15.0215 -7.64629 4.79729 --14.8575 -7.63943 3.80743 --14.595 -8.07339 2.9713 --15.0289 -7.20545 2.80891 --15.5401 -7.64142 2.01924 --15.8021 -8.05141 1.16597 --14.953 -8.50671 1.52955 --15.6337 -8.84338 2.26251 --15.5121 -9.72314 2.86245 --14.924 -10.1041 2.13461 --15.6794 -10.7311 2.02913 --15.23 -11.6146 2.0006 --16.1379 -11.8946 2.00282 --16.7927 -12.3432 2.66807 --17.0449 -13.0291 2.02622 --17.262 -13.3969 1.08434 --17.7444 -13.7664 1.84922 --18.5771 -14.2984 1.54221 --19.2692 -13.788 2.00877 --18.8916 -14.1964 2.80971 --19.2573 -13.3565 3.25119 --18.8947 -12.5911 2.87434 --19.0372 -12.7262 1.92061 --19.078 -12.4863 0.9606911 --19.1666 -12.8393 0.01094332 --19.9425 -13.4201 0.02750622 --20.2017 -12.9685 -0.7489729 --20.5391 -12.0617 -1.12257 --19.5228 -12.2508 -1.02169 --18.878 -11.5984 -0.7495329 --18.4902 -11.0235 -0.1191279 --17.5753 -10.5778 -0.4269879 --16.6481 -10.484 -0.08099628 --15.9208 -11.115 -0.1107389 --14.9639 -11.0593 0.2473411 --15.2254 -10.352 0.9017971 --15.0128 -9.4141 0.5678031 --15.2243 -8.91337 -0.2213079 --14.4357 -8.41789 0.05288872 --14.9062 -7.61987 0.3556751 --15.3704 -6.75526 0.5436391 --16.1359 -6.4294 1.02381 --16.2401 -5.67312 1.58794 --16.8932 -6.14203 2.09978 --16.8832 -7.14329 2.07646 --17.0415 -8.13897 1.9131 --16.727 -8.93318 1.37605 --16.2795 -9.00624 0.4360171 --17.261 -8.83958 0.2443261 --17.9771 -8.35304 -0.2831419 --17.6254 -7.4618 -0.5650039 --17.058 -6.62278 -0.8506389 --17.2646 -5.65965 -0.6844559 --17.9705 -6.1158 -1.24358 --18.5333 -6.44615 -1.97525 --17.8681 -6.49678 -2.74695 --17.802 -6.795 -3.70499 --18.6053 -6.25349 -3.42826 --18.6125 -5.24346 -3.27733 --18.066 -4.79734 -4.01595 --18.8342 -4.17637 -3.85408 --18.9706 -4.51385 -4.79125 --19.3243 -5.21392 -5.4699 --19.8725 -5.99635 -5.39059 --19.1327 -6.65718 -5.3248 --18.3803 -7.34925 -5.48122 --18.3687 -8.37562 -5.30182 --17.5574 -8.11834 -5.78981 --17.2588 -7.27937 -6.20958 --18.0258 -6.83771 -6.68384 --18.0607 -5.93849 -6.21315 --17.1578 -6.29659 -6.45402 --17.7706 -5.60213 -6.99269 --17.6282 -5.12089 -7.88915 --16.6785 -5.10921 -7.94746 --16.2191 -5.84324 -7.60147 --15.6737 -5.69921 -8.49004 --14.9898 -5.07629 -8.69215 --14.2561 -5.69313 -8.94822 --13.3916 -5.14971 -9.01518 --12.55 -4.62941 -8.67044 --11.9107 -4.65164 -9.45559 --11.9755 -3.70739 -9.53065 --12.1684 -2.79261 -9.06541 --13.072 -2.85207 -9.46023 --13.0864 -3.44881 -8.60713 --13.9591 -3.26053 -9.14504 --14.1503 -3.92701 -8.36496 --14.9291 -3.70891 -8.95277 --15.2839 -3.53075 -8.05999 --16.2271 -3.41963 -7.76014 --17.1745 -3.52467 -7.36912 --17.462 -3.36917 -6.4266 --16.4947 -3.26251 -6.20248 --16.0781 -4.25785 -6.38463 --15.1869 -4.56692 -6.75814 --14.4118 -4.20819 -7.22915 --14.4164 -5.16593 -7.47513 --14.1406 -6.05357 -7.50263 --14.3648 -6.22788 -6.52053 --15.1773 -5.83078 -6.15556 --15.4744 -5.06855 -5.5926 --16.3414 -4.69841 -5.18431 --16.4251 -5.5353 -4.62981 --16.518 -6.33316 -3.97281 --16.7132 -6.95145 -3.20446 --16.3473 -7.44269 -3.98513 --17.0442 -8.10241 -3.82256 --17.4463 -9.03437 -3.97039 --17.182 -9.74464 -3.40873 --16.2472 -9.46887 -3.11862 --15.9342 -10.1372 -3.77919 --16.1449 -11.1775 -3.91878 --15.9684 -11.1982 -4.96147 --16.4456 -11.7821 -5.57034 --17.412 -11.5047 -5.65659 --17.877 -11.1857 -6.47036 --18.5086 -10.8761 -7.18474 --19.518 -10.9205 -7.05448 --20.2377 -11.3981 -7.41556 --20.8019 -12.0096 -8.03957 --20.5975 -12.9392 -7.72241 --20.3029 -13.1653 -6.74794 --20.7535 -12.897 -5.88058 --20.7381 -13.8678 -5.49862 --20.0035 -13.255 -5.40206 --19.6195 -12.3737 -5.44454 --19.3345 -12.1513 -4.53613 --18.5603 -12.6606 -4.17183 --18.751 -12.0942 -3.32654 --17.8015 -11.8378 -3.62336 --17.7644 -11.1347 -2.92758 --17.5999 -11.3204 -1.97151 --16.9838 -11.5329 -1.25655 --16.4929 -12.3701 -1.22113 --16.3407 -13.0503 -1.94762 --16.9218 -13.6103 -1.26664 --17.2174 -14.2967 -1.87939 --16.7642 -14.6161 -1.02679 --17.5262 -14.6179 -0.2676219 --18.524 -14.5808 -0.01440028 --18.3591 -13.6411 -0.1706759 --18.8882 -13.517 -1.00386 --19.4842 -13.8192 -1.77767 --19.2044 -12.9459 -2.19962 --18.4029 -12.2898 -2.16865 --18.0908 -13.2077 -2.36105 --18.2333 -14.1323 -2.08134 --18.8586 -13.9902 -2.80542 --19.0883 -14.7135 -3.50955 --18.2839 -15.256 -3.32026 --18.3209 -15.8923 -2.47859 --17.6021 -15.8769 -1.82759 --16.7083 -15.6773 -2.32738 --16.7014 -16.0352 -1.44363 --16.4211 -16.2315 -0.4430339 --17.1477 -16.8488 -0.1877479 --17.167 -17.6278 0.4337811 --16.861 -18.0754 1.2904 --17.6047 -17.788 1.80629 --17.6229 -17.0618 2.45654 --18.6084 -17.3201 2.47297 --19.2016 -16.9174 1.70555 --18.8674 -16.8098 0.8007271 --18.8294 -15.8853 0.4150321 --19.5529 -15.266 0.5794591 --19.7042 -14.9409 1.55854 --20.536 -14.6914 1.06234 --21.1002 -15.3471 1.62685 --22.0746 -15.765 1.80648 --22.4927 -14.9835 2.27899 --22.6096 -14.006 1.95844 --22.5236 -13.0623 1.98658 --22.6799 -12.8275 1.02312 --22.1896 -12.2068 1.60314 --21.6665 -11.3148 1.79851 --21.2978 -10.7213 1.16423 --20.7986 -10.272 1.9968 --20.9159 -10.5977 2.97381 --20.1285 -10.982 3.54118 --20.8203 -11.3228 4.13951 --20.2017 -10.6704 4.49365 --20.6835 -11.0611 5.34768 --20.8511 -11.9998 5.57333 --21.8526 -11.8397 5.41481 --21.9526 -12.5821 6.08797 --22.8295 -12.2875 6.52534 --23.1368 -11.3705 6.34837 --22.2961 -11.3946 6.87562 --21.844 -10.9842 7.56685 --21.9915 -11.4163 8.46386 --22.827 -12.0585 8.3727 --22.2571 -12.5046 9.05202 --21.9944 -13.3021 9.51221 --22.9378 -13.517 9.14622 --23.9079 -13.8427 9.2615 --24.3702 -13.0761 8.6829 --24.9555 -13.5982 8.10246 --25.4204 -14.3529 7.54206 --25.8092 -15.1807 7.13748 --26.5197 -15.901 7.27795 --27.0284 -16.0673 8.10792 --26.6683 -15.1575 8.33945 --26.0209 -14.4598 8.66714 --25.7611 -13.7258 9.31001 --25.4286 -13.9632 10.2178 --25.6033 -14.7569 9.7819 --24.7775 -15.0775 9.2928 --24.7076 -15.8936 8.8172 --24.1289 -16.5151 9.42323 --24.3925 -17.1213 10.1547 --23.5673 -17.6156 10.0587 --22.6976 -18.1315 10.0034 --22.2642 -17.9675 9.12324 --22.8581 -18.5158 8.59345 --22.1849 -19.2428 8.42504 --23.0899 -19.243 7.95142 --24.0782 -19.3861 7.72719 --24.0992 -20.1718 7.02174 --24.4663 -20.899 7.61354 --24.1845 -21.9016 7.82978 --23.1899 -21.7722 7.61118 --22.8199 -21.9008 6.75469 --22.4817 -20.9476 6.61434 --23.2397 -20.8565 5.96029 --24.1189 -21.3763 5.81774 --24.1471 -22.2542 5.33011 --23.2495 -22.5661 5.07807 --22.2767 -22.3499 5.1588 --22.236 -21.603 4.43457 --22.1575 -21.1807 5.42874 --21.2758 -20.7228 5.74039 --21.7909 -19.892 5.69952 --21.662 -19.6551 4.71008 --21.8475 -19.0744 3.97977 --21.9095 -18.4841 4.80406 --20.8704 -18.7249 4.85504 --20.6593 -17.7463 4.69751 --20.7583 -17.6991 5.72459 --20.2781 -17.7523 6.64265 --19.6909 -17.8401 7.45255 --19.6183 -16.8502 7.55147 --20.0272 -16.1811 6.85039 --20.7177 -15.4989 6.70258 --20.0271 -14.868 7.0509 --20.0891 -13.8671 6.75451 --20.3426 -13.8064 7.7883 --20.2222 -14.5718 8.44451 --19.5391 -14.3686 9.11965 --18.6989 -14.6208 8.60513 --18.1485 -14.1603 7.96201 --18.7457 -13.3924 7.93491 --18.604 -13.0846 6.97472 --18.926 -13.6583 6.23641 --18.2356 -14.1621 5.62244 --17.8578 -13.2786 5.51122 --17.2634 -12.5949 5.02639 --16.4796 -12.1079 4.67754 --15.5677 -11.7076 4.50541 --14.6414 -11.2841 4.58037 --15.0051 -10.6528 5.18583 --14.2951 -11.0756 5.70686 --14.0702 -11.9169 5.21958 --13.6892 -12.3722 4.42763 --13.1195 -11.6957 3.81921 --12.5624 -12.1939 3.15205 --12.322 -13.1602 3.23067 --11.6648 -13.2714 4.00083 --11.7563 -12.4 4.53912 --11.7976 -11.482 4.15239 --11.1524 -11.1616 3.47078 --11.7528 -10.6017 2.8644 --12.7139 -10.913 2.9438 --12.5803 -10.3437 2.10094 --11.6701 -10.6091 1.70348 --11.3316 -11.5911 1.73756 --10.749 -11.898 0.9526371 --10.5551 -12.7077 1.548 --10.9885 -13.2144 0.8109861 --11.3604 -12.5737 0.1236011 --10.7736 -11.8306 -0.1829209 --10.1609 -12.4889 0.02782242 --9.44033 -12.9272 0.5497491 --9.08814 -12.1416 0.1162441 --8.3989 -12.1433 -0.6025449 --8.3176 -12.9172 -0.06511018 --8.50949 -12.8249 0.9439171 --8.47264 -13.7168 1.42527 --8.3198 -13.9101 2.36208 --8.7295 -14.6818 2.65583 --8.37203 -15.619 2.55081 --8.68207 -16.1834 1.72766 --8.18224 -16.7351 1.00774 --8.57297 -16.7215 0.1399021 --7.97885 -16.744 -0.6450729 --7.43054 -17.217 -1.34063 --6.71517 -17.7187 -1.63362 --6.62189 -17.8027 -0.6146229 --6.50536 -17.2932 0.2981031 --6.02331 -16.8521 1.09006 --5.35079 -16.3477 0.4553941 --6.11783 -16.2396 -0.2509479 --6.54796 -15.6138 0.4008321 --6.48742 -15.6361 1.42974 --7.13988 -15.2444 2.17204 --7.3448 -15.2186 3.1547 --6.9691 -15.2354 4.06684 --6.69408 -16.1796 3.88808 --6.26311 -16.7761 3.28375 --5.7262 -17.6232 3.67206 --5.53528 -18.5636 3.38286 --6.14371 -18.2428 2.69458 --5.18081 -18.4872 2.38342 --4.42132 -18.1866 1.86216 --3.96041 -17.5998 1.17445 --3.63592 -16.6552 1.07837 --3.80473 -16.7126 0.09609402 --3.1401 -16.3779 -0.5458699 --2.51979 -16.9387 -0.06550528 --2.44478 -17.912 0.1262581 --1.58416 -17.8928 0.6103961 --1.02168 -17.1028 0.8116451 --0.698401 -17.2784 1.66179 --1.29405 -16.4718 1.7535 --1.20491 -16.6565 2.70536 --1.83627 -17.3383 2.51024 --2.41765 -16.9109 1.83713 --2.93634 -16.0722 1.92531 --3.30215 -15.1277 1.85612 --2.68966 -14.6529 1.19532 --2.09517 -13.8614 0.8158601 --1.59787 -14.6848 0.9300581 --0.979176 -14.633 0.2424121 --1.43266 -15.3157 -0.3772699 --1.38441 -15.8767 -1.15919 --1.63294 -16.6299 -1.84423 --0.979846 -17.3623 -1.62137 --0.26691 -16.8839 -1.05171 --0.01836083 -17.7326 -0.5577269 -0.311614 -18.6345 -0.2386659 --0.300772 -19.1707 0.3533641 --0.45909 -18.9769 1.33908 --0.765792 -18.7706 2.27261 --0.267866 -17.9749 2.66323 --0.476554 -17.9033 3.65093 --0.04862893 -18.6448 4.1154 -0.160754 -19.1816 3.32306 -0.432145 -20.0162 2.86337 -1.35828 -19.9421 3.20509 -0.918236 -20.851 3.25794 -1.00792 -21.6939 3.71865 -0.01846787 -21.9635 3.63551 --0.03478893 -22.8796 3.965 --0.44018 -23.3375 4.74781 --1.29316 -23.6069 5.09817 --1.4422 -23.8758 4.1608 --2.18571 -24.2742 3.69094 --2.84799 -23.7683 4.21335 --2.42618 -22.9348 3.90019 --2.46041 -23.2094 2.95356 --2.39758 -23.2739 1.94176 --2.98297 -22.9221 1.19968 --2.92175 -22.2346 0.5027861 --2.61479 -21.406 0.08836602 --1.72104 -21.5423 0.5203291 --1.36492 -20.7139 0.2088941 --0.681441 -21.3719 0.3890411 -0.221378 -21.737 -0.08934318 --0.01296833 -21.8795 0.8959241 -0.596142 -22.5959 0.6715991 -1.40294 -23.0858 0.4111251 -1.38058 -23.6248 -0.4516429 -1.35347 -24.6271 -0.3329969 -0.476824 -24.7115 0.2140341 --0.118841 -23.9082 0.1092351 -0.162551 -23.5464 0.9382481 --0.528495 -22.8752 0.7937701 --1.22243 -22.4509 0.1072601 --1.94009 -22.2481 -0.5394919 --2.14375 -23.1794 -0.9199809 --2.68979 -23.5751 -1.67526 --3.13772 -24.1382 -2.39865 --3.03463 -25.1308 -2.13476 --3.52823 -25.2435 -2.97538 --4.11751 -24.541 -2.92176 --4.98222 -25.145 -2.96032 --5.28442 -25.6283 -3.73908 --6.24526 -25.5695 -3.52539 --5.69793 -26.1943 -2.89561 --6.10714 -26.8499 -2.29479 --5.51818 -27.2647 -2.97214 --5.18347 -27.0796 -3.90706 --4.28836 -27.3998 -4.09418 --3.36446 -27.6429 -4.18591 --2.82066 -26.8267 -4.15093 --2.53327 -26.1742 -3.36111 --2.53883 -25.7304 -4.16075 --1.83245 -25.1139 -4.50631 --0.970865 -25.526 -4.44269 --1.28663 -26.2739 -3.85732 --1.59705 -27.0396 -4.42883 --1.52632 -27.7935 -5.0979 --0.800441 -28.4785 -5.12727 --0.744699 -28.3136 -6.13472 --0.720131 -29.1246 -6.65237 --0.629731 -28.78 -7.55645 --0.377451 -29.4107 -8.29517 --0.996488 -29.4598 -8.99045 --0.599697 -30.4016 -9.05727 --1.05784 -30.574 -9.88977 --0.277431 -31.1161 -10.1052 -0.408644 -30.4338 -10.2678 -0.978395 -29.7866 -9.76467 -1.29804 -30.5431 -9.27597 -1.76449 -30.7711 -10.1503 -2.72658 -30.573 -10.0078 -3.25293 -30.1211 -9.28215 -3.51152 -30.303 -8.42115 -3.31075 -29.2896 -8.29259 -2.46667 -29.6373 -8.74994 -2.01793 -29.7625 -9.58242 -1.81954 -28.8668 -9.90537 -2.65316 -28.6716 -9.44185 -2.33536 -27.7881 -9.76625 -3.34896 -27.4633 -10.0527 -3.97128 -27.7919 -10.8043 -4.30927 -26.8921 -11.1651 -4.7887 -26.0184 -11.3504 -5.70995 -26.1383 -11.3205 -6.10342 -26.3904 -12.1577 -5.41486 -27.146 -12.2684 -5.54559 -27.9474 -11.7159 -5.04998 -28.5559 -12.2761 -4.11678 -29.0272 -12.3376 -3.28746 -28.39 -12.1586 -2.77907 -28.9011 -12.8448 -2.71111 -28.2776 -13.6278 -2.54822 -28.9496 -14.3251 -3.32498 -28.3929 -14.7103 -4.30863 -28.4893 -14.4465 -5.15146 -27.9711 -14.1983 -5.91513 -27.4989 -13.7535 -6.60183 -27.5979 -14.4791 -7.30611 -28.0657 -15.0896 -7.61482 -28.5404 -15.9428 -6.72906 -29.0013 -16.1311 -6.57845 -29.3164 -17.1116 -5.7474 -29.6489 -17.5644 -5.21519 -30.3931 -17.9417 -4.76158 -29.5123 -17.877 -5.11433 -28.5404 -18.0793 -4.61588 -27.7529 -17.694 -4.30396 -27.9973 -16.7823 -4.87471 -28.7588 -17.0524 -4.37257 -29.4196 -16.515 -4.34907 -30.36 -16.7674 -3.71661 -31.1385 -16.8334 -3.18788 -31.4624 -17.6259 -3.09708 -30.8725 -18.4167 -2.63163 -30.0338 -18.7512 -1.81601 -29.8788 -19.3065 -1.39484 -28.9596 -19.4089 -1.64554 -27.9775 -19.4681 -2.59088 -27.7061 -19.6773 -3.53325 -27.469 -19.8316 -3.70637 -27.0416 -20.7882 -3.97953 -26.526 -21.6369 -4.00849 -25.6369 -22.0054 -4.67819 -24.9864 -22.411 -5.00228 -24.615 -23.2314 -5.30182 -25.4954 -23.6215 -5.18228 -25.8779 -24.57 -4.65137 -26.3726 -25.2504 -5.00133 -27.2703 -24.9781 -5.68137 -27.0381 -25.6138 -5.54698 -26.2542 -26.1818 -4.80806 -26.1418 -26.771 -4.78139 -25.1744 -27.0733 -5.18275 -25.2179 -28.0197 -5.64785 -26.1033 -28.3246 -5.11108 -26.9582 -28.3317 diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py deleted file mode 100755 index 796347bb0b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py +++ /dev/null @@ -1,301 +0,0 @@ -#!/usr/bin/env python - -err_msg = """ -Usage: - - generate_system_lt.py n < monomer_coords.raw > system.lt - -Example: - - generate_system_lt.py 30118 47 < coords.raw > system.lt - -Explanation: - ARGUMENTS: - n = total length of the polymer (in monomers) - L = the (average) length of each condensin interval (Poisson- - distributed) This is also 1/probability that each monomer - is a "condensin monomer". - - (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner, - and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model. - See the supplemental section of Naumova et al Science 2013, p 18.) - -""" - - -import sys -import random -from math import * - -# Parse the argument list: -if len(sys.argv) <= 2: - sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") - exit(1) -N=int(sys.argv[1]) -L=float(sys.argv[2]) -if len(sys.argv) > 3: - delta_x = float(sys.argv[3]) -else: - delta_x = 2.0 -if len(sys.argv) > 4: - x_offset = float(sys.argv[4]) -else: - x_offset = -((N-1.0)/2) * delta_x - - -coords = [[0.0, 0.0, 0.0] for i in range(0,N)] -lines = sys.stdin.readlines() -if len(lines) != N: - sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n" - " does not match first argument ("+str(N)+")\n") - exit(1) -for i in range(0, N): - coords[i] = map(float, lines[i].split()) - -# Now calculate the box_boundaries: -box_bounds_min = [0.0, 0.0, 0.0] -box_bounds_max = [0.0, 0.0, 0.0] -for i in range(0, N): - for d in range(0, 3): - if i == 0: - box_bounds_min[d] = coords[i][d] - box_bounds_max[d] = coords[i][d] - else: - if coords[i][d] > box_bounds_max[d]: - box_bounds_max[d] = coords[i][d] - if coords[i][d] < box_bounds_min[d]: - box_bounds_min[d] = coords[i][d] - -# Now scale the box boundaries outward by 50% -box_scale = 1.5 -for d in range(0,3): - box_bounds_cen = 0.5*(box_bounds_max[d] + box_bounds_min[d]) - box_bounds_width = box_bounds_max[d] - box_bounds_min[d] - box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width - box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width - -# Now calculate the direction each molecule should be pointing at: -direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)] -for d in range(0, 3): - direction_vects[0][d] = coords[1][d] - coords[0][d] - direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d] -for i in range(1, N-1): - for d in range(0, 3): - direction_vects[i][d] = coords[i+1][d] - coords[i-1][d] - -# Optional: normalize the direction vectors -for i in range(1, N-1): - direction_len = 0.0 - for d in range(0, 3): - direction_len += (direction_vects[i][d])**2 - direction_len = sqrt(direction_len) - for d in range(0, 3): - direction_vects[i][d] /= direction_len - -# Now, begin writing the text for the system.lt file: - -sys.stdout.write( -""" -import "monomer.lt" # <-- defines "Monomer" -import "condensin.lt" # <-- defines "CondensinMonomer" - - -""" -) - - - -# Figure out which monomers are "Monomers" and which monomers are -# "CondensinMonomers" - -ic = 0 # count the number of condensins added so far -condensin_is_here = [False for i in range(0, N)] -for i in range(0, N): - #add_condensin_here = random.random() < (1.0 / L) - add_condensin_here = random.random() < (1.0 / (L-2.0)) - - # We do not allow condensin at successive sites separated by less than 2 - # subunits (the "L-2.0" above is to compensate for this) - if (((i > 0) and condensin_is_here[i-1]) or - ((i > 1) and condensin_is_here[i-2])): - add_condensin_here = False - - if add_condensin_here: - condensin_is_here[i] = True - ic += 1 -Nc = ic - - -ic = 0 -for i in range(0, N): - if condensin_is_here[i]: - sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") - ic+=1 - else: - sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") - sys.stdout.write(str(direction_vects[i][0])+"," - +str(direction_vects[i][1])+"," - +str(direction_vects[i][2])+ - ").move(" - +str(coords[i][0])+"," - +str(coords[i][1])+"," - +str(coords[i][2])+")\n") - - #if condensin_is_here[i]: - # if i < N-1: - # sys.stdout.write("\n" - # "#(override the dihedral angle for this monomer)\n" - # "write(\"Data Dihedrals\") {\n" - # " $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n" - # "}\n" - # "\n") - - - -sys.stdout.write( -""" - -# ---------------- simulation box ----------------- - -# Now define a box big enough to hold a polymer with this (initial) shape - -""" -) - - -sys.stdout.write("write_once(\"Data Boundary\") {\n" - +str(box_bounds_min[0])+" "+str(box_bounds_max[0])+" xlo xhi\n" - +str(box_bounds_min[1])+" "+str(box_bounds_max[1])+" ylo yhi\n" - +str(box_bounds_min[2])+" "+str(box_bounds_max[2])+" zlo zhi\n" - "}\n\n\n") - - -sys.stdout.write( -""" -# What kind of boundary conditions are we using? - -write_once("In Init") { - boundary s s s # <-- boundary conditions in x y z directions - #boundary p p p # <-- boundary conditions in x y z directions -} -# "p" stands for "periodic" -# "s" stands for "shrink-wrapped" (non-periodic) - - -# ---- Bonds ---- - - -write_once("In Settings") { - # 10nm model: - #bond_coeff @bond:backbone harmonic 100.0 1.0 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417 -} - - -""" -) - - -sys.stdout.write("write(\"Data Bonds\") {\n") - -# Old bond-loop was simple: -#for i in range(0, N-1): -# sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a $atom:monomers["+str(i+1)+"]/a\n") - -ic = 0 -for i in range(0, N-1): - #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n") - - # Figure out if the first atom in the bond pair - # belongs to a regular Monomer or a CondensinMonomer - if condensin_is_here[i]: - sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a") - ic+=1 - else: - sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a") - - # Do the same thing for the second atom in the bond pair - if condensin_is_here[i+1]: - assert(ic coords.raw - -Example: - - interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw - - # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner. - # See the supplemental section of Naumova et al Science 2013, p 18.) - -""" - - -import sys -from math import * - -# Parse the argument list: -if len(sys.argv) <= 1: - sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") - exit(1) - -n_new = int(sys.argv[1]) - -if len(sys.argv) > 2: - scale = float(sys.argv[2]) -else: - scale = 1.0 - -coords_orig = [] - -lines = sys.stdin.readlines() - -for line in lines: - tokens = line.split() - if (len(tokens) > 0): - coords_orig.append(map(float, tokens)) - g_dim = len(tokens) - -n_orig = len(coords_orig) - -if n_orig < 2: - sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n") - exit(1) - -if n_new < 2: - sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n") - exit(1) - -coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)] - -for i_new in range(0, n_new): - I_orig = (i_new) * (float(n_orig-1) / float(n_new-1)) - i_orig = int(floor(I_orig)) - i_remainder = I_orig - i_orig - - if (i_new < n_new-1): - for d in range(0, g_dim): - coords_new[i_new][d] = scale*(coords_orig[i_orig][d] - + - i_remainder*(coords_orig[i_orig+1][d]- - coords_orig[i_orig][d])) - else: - for d in range(0, g_dim): - coords_new[i_new][d] = scale*coords_orig[n_orig-1][d] - - # print the coordates - for d in range(0, g_dim-1): - sys.stdout.write(str(coords_new[i_new][d]) + ' ') - sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n") diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt deleted file mode 100644 index 9ef2b03984..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt +++ /dev/null @@ -1,84 +0,0 @@ -# This file contains the definition of a molecule named "Monomer". -# (This particular molecule contain only one atom, but that is up to you.) -# Later, multiple monomers can be connected together to build a molecule. - - - -Monomer { - - # atom-id mol-id(ignore) atom-type q x y z - - write("Data Atoms") { - $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 - } - - # (The x y z positions will be changed later with move commands - # You can spedify charge and other properties by changing the atom_style.) - - - - # atom-type mass - - write_once("Data Masses") { - @atom:A 1.0 - } - - # pairwise interactions (between non-bonded atoms): - # - # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) - # - # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 - # - # atom-type atom-type pair_style epsilon sigma rcutoff - - write_once("In Settings") { - # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 - #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 - # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 - # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. - # 10nm fiber - #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 - # 30nm fiber (4.25^(1/2)=2.0615528128088303) - #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 - # 30nm fiber (4.25^(1/3)=1.6198059006387417) - pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 - } - -} # Monomer - - - - -# -------------------------------------------------------------------- -# -# At some point we need to specify which force-field styles we want. -# LAMMPS also allows you to customize the kinds of properties you want -# each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc. -# I typically specify this here. Doing it this way means that all systems built -# from "Monomers" (ie which import "monomer.lt") share these atom-styles -# and force-field styles by default. You can override these settings later. - - -write_once("In Init") { - # Default styles for molecules built out of "Monomers" - units lj - atom_style full - - bond_style hybrid harmonic table linear 4001 - angle_style hybrid cosine - dihedral_style none - - # If you need angles, dihedrals and impropers, uncomment or replace: - # angle_style hybrid harmonic - # dihedral_style hybrid fourier - - pair_style hybrid lj/cut 2.5 - - # If you are using gpu acceleration uncomment these lines: - # package gpu force/neigh 0 0 1.0 - # pair_style hybrid lj/cut/gpu 4.0 - - pair_modify mix arithmetic - special_bonds lj/coul 1 1 1 -} - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat deleted file mode 100644 index 1bfb911c09..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat +++ /dev/null @@ -1,4011 +0,0 @@ -# This table contains the bond potential between condensin-anchors -# used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper, -# two-stage model, during stage 2. -# -# i r_i U(r_i) -dU/dr|r_i -# where U(r) = step(d-3) * abs(d-3) * 10 - -STAGE2 -N 4001 FP 0 0 EQ 0 - -1 0 0 0 -2 .05 0 0 -3 .10 0 0 -4 .15 0 0 -5 .20 0 0 -6 .25 0 0 -7 .30 0 0 -8 .35 0 0 -9 .40 0 0 -10 .45 0 0 -11 .50 0 0 -12 .55 0 0 -13 .60 0 0 -14 .65 0 0 -15 .70 0 0 -16 .75 0 0 -17 .80 0 0 -18 .85 0 0 -19 .90 0 0 -20 .95 0 0 -21 1.00 0 0 -22 1.05 0 0 -23 1.10 0 0 -24 1.15 0 0 -25 1.20 0 0 -26 1.25 0 0 -27 1.30 0 0 -28 1.35 0 0 -29 1.40 0 0 -30 1.45 0 0 -31 1.50 0 0 -32 1.55 0 0 -33 1.60 0 0 -34 1.65 0 0 -35 1.70 0 0 -36 1.75 0 0 -37 1.80 0 0 -38 1.85 0 0 -39 1.90 0 0 -40 1.95 0 0 -41 2.00 0 0 -42 2.05 0 0 -43 2.10 0 0 -44 2.15 0 0 -45 2.20 0 0 -46 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-10 -3769 188.40 1854.0 -10 -3770 188.45 1854.5 -10 -3771 188.50 1855.0 -10 -3772 188.55 1855.5 -10 -3773 188.60 1856.0 -10 -3774 188.65 1856.5 -10 -3775 188.70 1857.0 -10 -3776 188.75 1857.5 -10 -3777 188.80 1858.0 -10 -3778 188.85 1858.5 -10 -3779 188.90 1859.0 -10 -3780 188.95 1859.5 -10 -3781 189.00 1860.0 -10 -3782 189.05 1860.5 -10 -3783 189.10 1861.0 -10 -3784 189.15 1861.5 -10 -3785 189.20 1862.0 -10 -3786 189.25 1862.5 -10 -3787 189.30 1863.0 -10 -3788 189.35 1863.5 -10 -3789 189.40 1864.0 -10 -3790 189.45 1864.5 -10 -3791 189.50 1865.0 -10 -3792 189.55 1865.5 -10 -3793 189.60 1866.0 -10 -3794 189.65 1866.5 -10 -3795 189.70 1867.0 -10 -3796 189.75 1867.5 -10 -3797 189.80 1868.0 -10 -3798 189.85 1868.5 -10 -3799 189.90 1869.0 -10 -3800 189.95 1869.5 -10 -3801 190.00 1870.0 -10 -3802 190.05 1870.5 -10 -3803 190.10 1871.0 -10 -3804 190.15 1871.5 -10 -3805 190.20 1872.0 -10 -3806 190.25 1872.5 -10 -3807 190.30 1873.0 -10 -3808 190.35 1873.5 -10 -3809 190.40 1874.0 -10 -3810 190.45 1874.5 -10 -3811 190.50 1875.0 -10 -3812 190.55 1875.5 -10 -3813 190.60 1876.0 -10 -3814 190.65 1876.5 -10 -3815 190.70 1877.0 -10 -3816 190.75 1877.5 -10 -3817 190.80 1878.0 -10 -3818 190.85 1878.5 -10 -3819 190.90 1879.0 -10 -3820 190.95 1879.5 -10 -3821 191.00 1880.0 -10 -3822 191.05 1880.5 -10 -3823 191.10 1881.0 -10 -3824 191.15 1881.5 -10 -3825 191.20 1882.0 -10 -3826 191.25 1882.5 -10 -3827 191.30 1883.0 -10 -3828 191.35 1883.5 -10 -3829 191.40 1884.0 -10 -3830 191.45 1884.5 -10 -3831 191.50 1885.0 -10 -3832 191.55 1885.5 -10 -3833 191.60 1886.0 -10 -3834 191.65 1886.5 -10 -3835 191.70 1887.0 -10 -3836 191.75 1887.5 -10 -3837 191.80 1888.0 -10 -3838 191.85 1888.5 -10 -3839 191.90 1889.0 -10 -3840 191.95 1889.5 -10 -3841 192.00 1890.0 -10 -3842 192.05 1890.5 -10 -3843 192.10 1891.0 -10 -3844 192.15 1891.5 -10 -3845 192.20 1892.0 -10 -3846 192.25 1892.5 -10 -3847 192.30 1893.0 -10 -3848 192.35 1893.5 -10 -3849 192.40 1894.0 -10 -3850 192.45 1894.5 -10 -3851 192.50 1895.0 -10 -3852 192.55 1895.5 -10 -3853 192.60 1896.0 -10 -3854 192.65 1896.5 -10 -3855 192.70 1897.0 -10 -3856 192.75 1897.5 -10 -3857 192.80 1898.0 -10 -3858 192.85 1898.5 -10 -3859 192.90 1899.0 -10 -3860 192.95 1899.5 -10 -3861 193.00 1900.0 -10 -3862 193.05 1900.5 -10 -3863 193.10 1901.0 -10 -3864 193.15 1901.5 -10 -3865 193.20 1902.0 -10 -3866 193.25 1902.5 -10 -3867 193.30 1903.0 -10 -3868 193.35 1903.5 -10 -3869 193.40 1904.0 -10 -3870 193.45 1904.5 -10 -3871 193.50 1905.0 -10 -3872 193.55 1905.5 -10 -3873 193.60 1906.0 -10 -3874 193.65 1906.5 -10 -3875 193.70 1907.0 -10 -3876 193.75 1907.5 -10 -3877 193.80 1908.0 -10 -3878 193.85 1908.5 -10 -3879 193.90 1909.0 -10 -3880 193.95 1909.5 -10 -3881 194.00 1910.0 -10 -3882 194.05 1910.5 -10 -3883 194.10 1911.0 -10 -3884 194.15 1911.5 -10 -3885 194.20 1912.0 -10 -3886 194.25 1912.5 -10 -3887 194.30 1913.0 -10 -3888 194.35 1913.5 -10 -3889 194.40 1914.0 -10 -3890 194.45 1914.5 -10 -3891 194.50 1915.0 -10 -3892 194.55 1915.5 -10 -3893 194.60 1916.0 -10 -3894 194.65 1916.5 -10 -3895 194.70 1917.0 -10 -3896 194.75 1917.5 -10 -3897 194.80 1918.0 -10 -3898 194.85 1918.5 -10 -3899 194.90 1919.0 -10 -3900 194.95 1919.5 -10 -3901 195.00 1920.0 -10 -3902 195.05 1920.5 -10 -3903 195.10 1921.0 -10 -3904 195.15 1921.5 -10 -3905 195.20 1922.0 -10 -3906 195.25 1922.5 -10 -3907 195.30 1923.0 -10 -3908 195.35 1923.5 -10 -3909 195.40 1924.0 -10 -3910 195.45 1924.5 -10 -3911 195.50 1925.0 -10 -3912 195.55 1925.5 -10 -3913 195.60 1926.0 -10 -3914 195.65 1926.5 -10 -3915 195.70 1927.0 -10 -3916 195.75 1927.5 -10 -3917 195.80 1928.0 -10 -3918 195.85 1928.5 -10 -3919 195.90 1929.0 -10 -3920 195.95 1929.5 -10 -3921 196.00 1930.0 -10 -3922 196.05 1930.5 -10 -3923 196.10 1931.0 -10 -3924 196.15 1931.5 -10 -3925 196.20 1932.0 -10 -3926 196.25 1932.5 -10 -3927 196.30 1933.0 -10 -3928 196.35 1933.5 -10 -3929 196.40 1934.0 -10 -3930 196.45 1934.5 -10 -3931 196.50 1935.0 -10 -3932 196.55 1935.5 -10 -3933 196.60 1936.0 -10 -3934 196.65 1936.5 -10 -3935 196.70 1937.0 -10 -3936 196.75 1937.5 -10 -3937 196.80 1938.0 -10 -3938 196.85 1938.5 -10 -3939 196.90 1939.0 -10 -3940 196.95 1939.5 -10 -3941 197.00 1940.0 -10 -3942 197.05 1940.5 -10 -3943 197.10 1941.0 -10 -3944 197.15 1941.5 -10 -3945 197.20 1942.0 -10 -3946 197.25 1942.5 -10 -3947 197.30 1943.0 -10 -3948 197.35 1943.5 -10 -3949 197.40 1944.0 -10 -3950 197.45 1944.5 -10 -3951 197.50 1945.0 -10 -3952 197.55 1945.5 -10 -3953 197.60 1946.0 -10 -3954 197.65 1946.5 -10 -3955 197.70 1947.0 -10 -3956 197.75 1947.5 -10 -3957 197.80 1948.0 -10 -3958 197.85 1948.5 -10 -3959 197.90 1949.0 -10 -3960 197.95 1949.5 -10 -3961 198.00 1950.0 -10 -3962 198.05 1950.5 -10 -3963 198.10 1951.0 -10 -3964 198.15 1951.5 -10 -3965 198.20 1952.0 -10 -3966 198.25 1952.5 -10 -3967 198.30 1953.0 -10 -3968 198.35 1953.5 -10 -3969 198.40 1954.0 -10 -3970 198.45 1954.5 -10 -3971 198.50 1955.0 -10 -3972 198.55 1955.5 -10 -3973 198.60 1956.0 -10 -3974 198.65 1956.5 -10 -3975 198.70 1957.0 -10 -3976 198.75 1957.5 -10 -3977 198.80 1958.0 -10 -3978 198.85 1958.5 -10 -3979 198.90 1959.0 -10 -3980 198.95 1959.5 -10 -3981 199.00 1960.0 -10 -3982 199.05 1960.5 -10 -3983 199.10 1961.0 -10 -3984 199.15 1961.5 -10 -3985 199.20 1962.0 -10 -3986 199.25 1962.5 -10 -3987 199.30 1963.0 -10 -3988 199.35 1963.5 -10 -3989 199.40 1964.0 -10 -3990 199.45 1964.5 -10 -3991 199.50 1965.0 -10 -3992 199.55 1965.5 -10 -3993 199.60 1966.0 -10 -3994 199.65 1966.5 -10 -3995 199.70 1967.0 -10 -3996 199.75 1967.5 -10 -3997 199.80 1968.0 -10 -3998 199.85 1968.5 -10 -3999 199.90 1969.0 -10 -4000 199.95 1969.5 -10 -4001 200.00 1970.0 -10 diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min deleted file mode 100644 index c8c28cd7a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.min +++ /dev/null @@ -1,41 +0,0 @@ -######################################################### -# Example how to run this file: -# -# 1) Choose a ransom seed (in this case 141203) -# (or use `bash -c 'echo $RANDOM'`) -# -# 2) Then, from the shell, invoke LAMMPS to collapse the polymer: -# -# lmp_ubuntu_parallel -i run.in -var seed 141203 -# -######################################################### -# eg: -# time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min -######################################################### - -# -- 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 10000 traj_min.lammpstrj id mol type x y z ix iy iz -thermo_style custom step pe etotal vol epair ebond eangle edihed -thermo_modify norm no #(report total energy not energy / num_atoms) -thermo 100 #(time interval for printing out "thermo" data) - -# Now minimize the system: - -min_style quickmin -min_modify dmax 0.05 -minimize 1.0e-7 1.0e-8 30000 100000000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1 b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1 deleted file mode 100644 index bf129df04f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage1 +++ /dev/null @@ -1,110 +0,0 @@ -# PREREQUISITES: You must run LAMMPS using "run.in.min" beforehand. -# (This will create the "system_after_min0.data" file needed below.) -######################################################### -# Run using: -# -# lmp_ubuntu_parallel -i run.in.stage1 -# -######################################################### -# GPUs: -# To enable gpu acceleration, make sure settings.in.init includes this line: -# package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) -# ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" -# files with "lj/cut/gpu" - - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_min.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - -# DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA -#thermo_style custom step pe etotal vol epair ebond eangle edihed -#thermo_modify norm no #(report total energy not energy / num_atoms) -#thermo 20 #(time interval for printing out "thermo" data) -#min_style sd -#min_modify dmax 0.05 -#minimize 1.0e-7 1.0e-8 20000 1000000 -#write_data system_after_min_t=0.data - - -mass * 1.0 -timestep 0.005 # "dt" -dump 1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz -reset_timestep 0 - - -# --- run the simulation --- - - -# set the velocity to zero -velocity all create 0.0 123456 - -# 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.) - -# Tstart Tstop tdamp randomseed - -fix fxlan all langevin 1.0 1.0 10.0 123456 - -# pstart pstop pdamp(time-units, 2000 iters usually) -#fix fxnph all nph x -0.000 -0.000 1.0 -fix fxnve all nve -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - -fix fxcenter all recenter 0.0 0.0 0.0 - -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 1000 #(time interval for printing out "thermo" data) - -#balance dynamic x 20 1.0 -out tmp.balance -#balance x uniform - - -variable nloop1 loop 300 - - label loop1 - - print "############### LOOP ${nloop1} ###############" - - # Now, change the bond-strength between condensin monomers. - # From the Naumova et al Science 2013 paper (supp materials) - # "Two-stage model: linear compaction + axial compression" - # "First, random consecutive loops with L=100 monomers (see above) were - # introduced, and anchors of neighboring loops were brought together - # using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. - # To avoid abrupt motion of the loop anchors, the force was gradually - # turned on over the first 300000 timesteps, with k linearly increasing - # in time from 0 to 10 kT." - # Do this by changing the parameters in the force-field for these - # bonds. - # - # Formula used for "bond_style harmonic": - # Ubond(r) = k*(r-r0)^2 - # bondType style - #bond_coeff 1 harmonic 0.1 0.5 - - variable time equal step - variable KbondC equal $((v_time+1)*(10.0/300000.0)) - print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat - - #bond_coeff 1 harmonic ${KbondC} 0.5 - bond_coeff 1 harmonic ${KbondC} 0.5 - run 1000 - - next nloop1 - jump SELF loop1 - -write_data system_after_stage1.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2 b/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2 deleted file mode 100644 index e429fc8825..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/chromosome_metaphase_Naumova2013/run.in.stage2 +++ /dev/null @@ -1,90 +0,0 @@ -# PREREQUISITES: You must run LAMMPS using "run.in.stage1" beforehand. -# (This will create the "system_after_stage1.data" file.) -######################################################### -# Run using: -# -# lmp_ubuntu_parallel -i run.in.stage2 -# -######################################################### -# eg: -# time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1 -######################################################### -# GPUs: -# To enable gpu acceleration, make sure settings.in.init includes this line: -# package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) -# ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" -# files with "lj/cut/gpu" - - -# -- Init Section -- - -include system.in.init - -# -- Atom Definition Section -- - -#read_data system.data -read_data system_after_stage1.data - -# -- Settings Section -- - -include system.in.settings - -# -- Run Section -- - - -mass * 1.0 -timestep 0.005 # "dt" -dump 1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz -reset_timestep 300000 - - -# --- run the simulation --- - -# set the velocity to zero -velocity all create 0.0 123456 - -# 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.) - -# Tstart Tstop tdamp randomseed - -fix fxlan all langevin 1.0 1.0 10.0 123456 - -# pstart pstop pdamp(time-units, 2000 iters usually) -fix fxnve all nve -# (See http://lammps.sandia.gov/doc/fix_langevin.html) - -fix fxcenter all recenter 0.0 0.0 0.0 - -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 1000 #(time interval for printing out "thermo" data) - -#balance dynamic x 20 1.0 -out tmp.balance -#balance x uniform - -# atomTypes pairStyle epsilon sigma rcutoff -# 10nm-fiber -#pair_coeff 1 1 lj/cut 1.0 1.0 2.5 -#pair_coeff 2 2 lj/cut 1.0 1.0 2.5 -# 30nm fiber (4.25^(1/3)=1.6198059006387417) -pair_coeff 1 1 lj/cut 1.0 1.6198059006387417 4.049514751596854 -pair_coeff 2 2 lj/cut 1.0 1.6198059006387417 4.049514751596854 - - -# During stage 2, add attractive forces between all pairs of non-consecutive -# condensin anchors. These forces are stored in the table file below: -# bondType bondStyle filename label -bond_coeff 2 table table_bonds_stage2.dat STAGE2 - -# During stage 2, I assume the stage-1 bonds remain in place -# (They have length 0.5. -# After 300000 timesteps during stage 1, the "k" value should be 10.0.) - -# bondType bondStyle k r0 -bond_coeff 1 harmonic 10.0 0.5 - -timestep 0.005 -run 1700000 - -write_data system_after_stage2.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README.TXT deleted file mode 100644 index 09abbc4b2a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane+protein/README_WARNING.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_WARNING.TXT deleted file mode 100644 index f60da6c3f8..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_WARNING.TXT +++ /dev/null @@ -1,12 +0,0 @@ -WARNING: - This is not a realistic simulation of a protein in a lipid membrane. - - When I released this example in 2013, the simulations ran without crashing and produced no obvious visual flaws. However recently (2015) I've noticed that there are some serious problems: Currently, the protein no-longer remains perpendicular to the membrane during the simulations. (In some cases, it also unfolds.) The original version of this example did not behave this way. I'm not sure what changed since then. - - This example was created to demonstrate how to combine totally different kinds of coarse-grained molecules (with different kinds of force-fields) together in the same simulation in LAMMPS. Tuning the force-field parameters to get realistic results was not the goal. - - One day I might tinker with the shape of the protein and the force-field parameters to try and avoid this unsightly outcome. (Probably shortening the length of the helices would help.) Either way, I doubt it would make the simulations any more accurate. - - I apologize that the simulations no longer produce the same pretty images shown on the web page. - -Andrew 2015-8-02 diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_run.sh deleted file mode 100755 index d7ea305695..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_mpi -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_mpi -i run.in.npt -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_setup.sh deleted file mode 100755 index abf2fce64b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane+protein/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg deleted file mode 100644 index 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a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/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/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index e6e6bced70..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 24be50aced..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,196 +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" - } - - - 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 - pair_coeff @atom:../tail @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 - pair_coeff @atom:../tail @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 - } - - 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 between head beads from different types of lipids - # is (currently) repulsive: - pair_coeff @atom:DPPC/head @atom:DLPC/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/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt deleted file mode 100644 index 6ffe9a58b2..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/system.lt +++ /dev/null @@ -1,178 +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. -# (In the future moltemplate will be able to avoid occlusion automatically.) - - -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][*] - - -# -------- interactions between protein and lipids ---------- - -# 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 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. - - # i j pairstylename eps sig K L - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 - - # We want the interactions between hydrophobic residues and atoms in - # the interior of the lipd to be energetically similar to the attractive - # interactions between hydrophobic residues. (See 1beadProtSci2010.) - - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - - # We also add an artificial attractive interaction between the - # turn residues of the protein and the lipid head groups in - # order to keep the protein upright. Probably not necessary. - - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 - - # All other interactions between proteins and lipids are steric. - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 - pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 - pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 - - - # Add a weak attractive interaction between hydrophilic "sL" beads - # (Whose strength mimics the strength of interaction between tail beads - # in the lipid. This was absent from the original protein model. - # However without some kind of weak attraction between residues, - # the negative pressure in the interior of the bilayer membrane - # allways pulls the protein apart. Recall that in the membrane, - # the hydrophobic beads in the protein will face outwards towards the lipid - # tails leaving the hydrophilic amino acids of the protein in the interior. - # In reality, these polar groups form hydrogen bonds with each other.) - - pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 7.5 0.4 -1 - - # However these hydrophilic amino acids are not attrected to - # the bilayer interior. - - pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 - -} - - - - -# 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 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" -} - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 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 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-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/coarse_grained_examples/membrane+protein/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.min deleted file mode 100644 index 2fc8fbba75..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.min +++ /dev/null @@ -1,35 +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 1.0e-5 1.0e-7 500 2000 - -write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.npt deleted file mode 100644 index 2dc4bbe035..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane+protein/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/membrane+protein/run.in.nvt deleted file mode 100644 index c9195b4e62..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README.TXT deleted file mode 100644 index 1bf9d00b99..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_run.sh deleted file mode 100755 index d7ea305695..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # Run a simulation at constant pressure (tension) - -#or - -lmp_mpi -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_mpi -i run.in.npt -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_setup.sh deleted file mode 100755 index abf2fce64b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/images/DLPC.jpg deleted file mode 100644 index 637f2f1c7a634d4585c1186247fc28c339acd25b..0000000000000000000000000000000000000000 GIT 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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/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt deleted file mode 100644 index a12eb0681c..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/CGLipidBr2005Orig.lt +++ /dev/null @@ -1,188 +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 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" - } - - - 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/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt deleted file mode 100644 index c556233c0d..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 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 1932.73285812 -197 3.94 588.162682667 1808.82525631 -198 3.96 553.153861545 1693.42065104 -199 3.98 520.373327227 1585.89706361 -200 4.0 489.669273313 1485.68080556 -201 4.02 460.900917596 1392.24251449 -202 4.04 433.937652306 1305.09353282 -203 4.06 408.6582636 1223.78259822 -204 4.08 384.950214367 1147.89281764 -205 4.1 362.708984933 1077.03889938 -206 4.12 341.837466738 1010.86461999 -207 4.14 322.245404503 949.040505266 -208 4.16 303.848882793 891.261706073 -209 4.18 286.569853265 837.246052066 -210 4.2 270.33569919 786.732267446 -211 4.22 255.078834164 739.47833469 -212 4.24 240.736332164 695.259993326 -213 4.26 227.249586386 653.869362042 -214 4.28 214.563994495 615.113673492 -215 4.3 202.628668126 578.814112106 -216 4.32 191.396164684 544.804746089 -217 4.34 180.822239621 512.931545605 -218 4.36 170.865617553 483.051479815 -219 4.38 161.487780703 455.031686127 -220 4.4 152.652773286 428.748705595 -221 4.42 144.327020575 404.087778912 -222 4.44 136.479161479 380.942197972 -223 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 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6cbb92ad86..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.min +++ /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_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.npt deleted file mode 100644 index ab37d34b39..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_data system_after_npt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt deleted file mode 100644 index 63d4cde4a1..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/membrane_BranniganPRE2005/run.in.nvt +++ /dev/null @@ -1,45 +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 data file "system_after_npt.data" with reasonable -# coordinates at that temperature and pressure. Then we could load it now: -# -#read_data system_after_npt.data - -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_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/README.TXT deleted file mode 100644 index 31abcd66ef..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT deleted file mode 100644 index a52f73ff7b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh deleted file mode 100755 index d5ae1fe5a3..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, 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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh deleted file mode 100755 index df49f4384f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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-dihedrals 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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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 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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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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 - 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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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index e43026ba9f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt deleted file mode 100644 index 1d37823b7a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt deleted file mode 100644 index 8f8c37d08b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 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a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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 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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 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-0.00210348112347 -977 7.98 -4.13632161162e-05 -0.0020916128548 -978 7.985 -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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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 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a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min deleted file mode 100644 index 0cde82b1f5..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt deleted file mode 100644 index d28f48dd88..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 line below.) -# read_data system_after_min.data - -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_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README.TXT deleted file mode 100644 index 77af3de15a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh deleted file mode 100755 index 6c5417239b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, 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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh deleted file mode 100755 index df49f4384f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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-dihedrals 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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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 - 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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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt deleted file mode 100644 index 074b55c735..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt deleted file mode 100644 index 54e2de4376..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt deleted file mode 100644 index a27595559e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat deleted file mode 100644 index d660fee308..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 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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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt deleted file mode 100644 index 185d03cf15..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 line below.) -# read_data system_after_min.data - -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_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT deleted file mode 100644 index 5da41b9a8b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh deleted file mode 100755 index 45bd2d451d..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh deleted file mode 100755 index df49f4384f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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-dihedrals 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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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 - 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z?&bRBAu-WDV=kNHz~}o%ynbouC7SF)J$&VnTR60keR6cl#2zSluJ{PlJGn8{-B`8J z!$R{*h=tr||7~d-VPk!tD4&1Q6jN|7Yd(3$la(>!4bkTukqI1nr?BQc!^0(+K4kCY ztaS@z^-}ytO@_>?eEvr;k!H~L^)X)gTk 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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/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 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(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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt deleted file mode 100644 index cbc8fe217c..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt deleted file mode 100644 index 5ebe6efb88..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt deleted file mode 100644 index e49206ee3a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 line below.) -# read_data system_after_min.data - -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_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README.TXT deleted file mode 100644 index eda6a1ca22..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_run.sh deleted file mode 100755 index 4b0229453e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_mpi" - -# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -# (such as lmp_ubuntu, lmp_mac_mpi, 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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_setup.sh deleted file mode 100755 index fa10f55724..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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-dihedrals 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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg deleted file mode 100644 index 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- 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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index 9b4ff25354..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh deleted file mode 100755 index 852b9b76f2..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.TXT deleted file mode 100644 index 82bc8c5c43..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt deleted file mode 100644 index d57186bee7..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt deleted file mode 100644 index a0e305f844..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt deleted file mode 100644 index 6300c4ce3f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.min deleted file mode 100644 index 8eb3a03cbb..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/protein_folding_examples/1beadProtSci2010/run.in.nvt deleted file mode 100644 index a0f02dc738..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 line below) -# read_data system_after_min.data - -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_data system_after_nvt.data - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README.TXT deleted file mode 100644 index 305d00d636..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT deleted file mode 100644 index 1a4ecd094a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_WARNING.TXT +++ /dev/null @@ -1,14 +0,0 @@ -WARNING: - This is not a realistic simulation of proteins in a lipid membrane. - - When I released this example in 2013, the simulations ran without crashing and produced no obvious visual flaws. However recently (2015) I've noticed that there are some serious problems: Currently, the protein no-longer remains perpendicular to the membrane during the simulations. (In some cases, it also unfolds.) The original version of this example did not behave this way. I'm not sure what changed since then. - - In addition, I have also noticed that newer versions of PACKMOL do not always succeed at generating a spherical vesicle in a reasonable amount of time. (You will probably have to play with the .inp files in the packmol_files directory to get PACKMOL to produce any files at all.) - - This example was created to demonstrate how to combine totally different kinds of coarse-grained molecules (with different kinds of force-fields) together in the same simulation in LAMMPS. Tuning the force-field parameters to get realistic results was not the goal. - - One day I might tinker with the shape of the protein and the force-field parameters to try and avoid this unsightly outcome. (Probably shortening the length of the helices would help.) Either way, I doubt it would make the simulations any more accurate. - - I apologize that the simulations no longer produce the same pretty images shown on the web page. - -Andrew 2015-8-02 diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_run.sh deleted file mode 100755 index ab62f6fb59..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - -lmp_mpi -i run.in.min # Minimize the system (important, and very slow) - -lmp_mpi -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_mpi -i run.in.min -#or -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh deleted file mode 100755 index 37c4e88f13..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_setup.sh +++ /dev/null @@ -1,51 +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 - mv -f 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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt deleted file mode 100644 index d2aa805a5b..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt deleted file mode 100644 index e6e6bced70..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt deleted file mode 100644 index 2388f3afd9..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt +++ /dev/null @@ -1,195 +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" - } - - - 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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh deleted file mode 100755 index df70396a78..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py deleted file mode 100755 index 0d09e4d02e..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py deleted file mode 100755 index 32147e444a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt deleted file mode 100644 index a470e1bf89..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt +++ /dev/null @@ -1,191 +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 12700 DPPC lipids to the outer monolayer -# b) then we add 12700 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 [12700] -# Step 3b) -dlpc_out = new DLPC [12700] - - - -# ------------------ 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" -} - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat deleted file mode 100644 index b0d651d67f..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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 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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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DLPC.xyz deleted file mode 100644 index 8ebfd8ef07..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/DPPC.xyz deleted file mode 100644 index c25a2dbd1a..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh deleted file mode 100755 index 8df6285caf..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/protein.xyz deleted file mode 100644 index 75557e6ffb..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp deleted file mode 100644 index abb48db7d6..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp deleted file mode 100644 index 7564f116ca..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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. 292.0 - 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. 272.0 - end atoms - atoms 4 - outside sphere 0. 0. 0. 294.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp deleted file mode 100644 index 52d27d5a80..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp +++ /dev/null @@ -1,73 +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 -# Give it this name instead: - -output system.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. 315.0 - 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. 318.0 - end atoms - atoms 1 - outside sphere 0. 0. 0. 332.0 - end atoms -end structure - diff --git a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min deleted file mode 100644 index 25ed25ad77..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.min +++ /dev/null @@ -1,50 +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 250 traj_min.lammpstrj id mol type x y z ix iy iz - -# minimize - -#balance 1.3 rcb - -min_style quickmin -min_modify dmax 0.1 -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/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained_examples/vesicle_Brannigan2005+Bellesia2010/run.in.nvt deleted file mode 100644 index 253c042670..0000000000 --- a/tools/moltemplate/examples/coarse_grained_examples/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/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT deleted file mode 100644 index d69f1d6ffa..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.TXT +++ /dev/null @@ -1,83 +0,0 @@ -########################################################### -# Interaction of a carbon nanotube with a pair of "mystery -# molecules" (extracted from the cnat-cnt.data/in files). -########################################################### -# Author: Aysun Itai and Andrew Jewett - -This example uses "ltemplify.py" to create molecule templates out -of two different molecules in a pre-existing LAMMPS IN/DATA file. -Then I show how to use "moltemplate.sh" to make copies of these -molecules and to move and rotate them (creating new LAMMPS IN/DATA files). - - Disclaimer: -The molecules in this example are not physically realistic. -The purpose of this example is to demonstrate ltemplify usage. - - REQUIRED INPUT FILES - -cnad-cnt.data cnad-cnt.in system.lt - - cnad-cnt.data - This is a LAMMPS data file containing the coordinates and the topology - for a system combining the two molecules together. ltemplify will extract - molecules from this file, one at a time. - - cnad-cnt.in - This file contains force-field parameters and old run settings for the system. - (We ignore the run settings in this file.) The force-field parameters in - the "cnad-cnt.in" file are only necessary because we are going to build - a completely new set of simulation input files. (We are not only going to - rotate them and duplicate the molecules.) ltemplify.py will extract the - force field parameters from this file. This approach allows us to combine - these molecules with other types of molecules later on.) - - system.lt - The "system.lt" contains the instructions what we will do with these molecules - after ltemplify.py has converted them into .LT format. In this example - it contains instructions for rotating and copying the two molecules, - (It also defines the periodic boundary conditions.) - - OUTPUT FILES - -cnad.lt -cnt.lt - -These files are referenced in system.lt. -Running moltemplate.sh on system.lt (using "moltemplate.sh system.lt") -creates new LAMMPS data and input files: -system.data, system.in, system.in.init, system.in.settings -(These files are referenced in run.in.nvt.) - -You can run a simulation from the files created by moltemplate using - -lmp_linux -i run.in.nvt - -NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY - ALTERED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY WHEN SIMULATED. - (This was done to protect the original source of the files.) - The goal of this example is only to demonstrate how to use - "ltemplify.py" to convert lammps input and data files into - LT format and back again.) - - ----------- - -Instructions: -Run the commands (follow the instructions) in these files: - -step 1) -README_step1_run_ltemplify.sh - -and then - -step 2) -README_step2_run_moltemplate.sh - -step 3) OPTIONAL - -To run a short LAMMPS simulation, you can use the "in.nvt" file, for example: - -$LAMMPS_BINARY -i run.in.nvt - -where "$LAMMPS_BINARY" is the name of the command you use to invoke lammps -(such as lmp_linux, lmp_g++, lmp_mac, lmp_ubuntu, lmp_cygwin, etc...). - ----------- diff --git a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh deleted file mode 100755 index 4bb42d7ea6..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh +++ /dev/null @@ -1,13 +0,0 @@ -#!/bin/sh - -# Aysun Itai's LAMMPS files contain two molecules: - -# The CNAD molecule has molecule-id 1 - -ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > 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/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh deleted file mode 100755 index c99d4b9729..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh deleted file mode 100755 index ab9a7dc6e8..0000000000 --- a/tools/moltemplate/examples/file_conversion_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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps this way: - -lmp_mpi -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/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt deleted file mode 100644 index 3b9be3e9c3..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data deleted file mode 100644 index 1f18ff4aef..0000000000 --- a/tools/moltemplate/examples/file_conversion_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 - 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12.031 11.173 10.709 -28 2 1 0.000000 11.173 12.031 11.418 -29 2 1 0.000000 11.173 12.031 8.582 -30 2 1 0.000000 10.000 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 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100644 index 64eef828da..0000000000 --- a/tools/moltemplate/examples/file_conversion_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 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deleted file mode 100755 index 2944f68403..0000000000 --- a/tools/moltemplate/examples/file_conversion_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_mpi" is the name of the command you use to invoke lammps, -# then you would run lammps on these files this way: - - -lmp_mpi -i run.in.npt # minimization and simulation at constant pressure -lmp_mpi -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_mpi -i run.in.npt -#mpirun -np 4 lmp_mpi -i run.in.nvt -# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh deleted file mode 100755 index 5d2be21331..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt deleted file mode 100644 index 8063d535f8..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/.0 deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh deleted file mode 100755 index 4ebc7b17a3..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb deleted file mode 100644 index 0ed5103cbb..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt deleted file mode 100644 index 019911c19b..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt deleted file mode 100644 index 274d8aeb11..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt deleted file mode 100644 index 4d8af42b5d..0000000000 --- a/tools/moltemplate/examples/file_conversion_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/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt deleted file mode 100644 index d039a5370f..0000000000 --- a/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt +++ /dev/null @@ -1,61 +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 data file created by run.in.npt, -# 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/misc_examples/menger_sponge/README.TXT b/tools/moltemplate/examples/misc_examples/menger_sponge/README.TXT deleted file mode 100644 index 4d3a9d2f85..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/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_mpi -i run.in - - or (if you have mpi installed) - -mpirun -np 4 lmp_mpi -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/misc_examples/menger_sponge/README_setup.sh b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh deleted file mode 100755 index 2af3d7372c..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/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/misc_examples/menger_sponge/README_visualize.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt deleted file mode 100644 index 019afc1444..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/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/misc_examples/menger_sponge/images/AlCell_LR.jpg b/tools/moltemplate/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg deleted file mode 100644 index bf07914dac8fc5c9e0a6aa8f19befc1a24a3b2ca..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 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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/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/al_cell.lt deleted file mode 100644 index 3054a45e01..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/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/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_cubes.lt deleted file mode 100644 index afafd46e9f..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/menger_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. - -MengerCubeLvl1 { - 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][*] -} - -MengerCubeLvl2 { - cells = new MengerCubeLvl1 [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][*] -} - -MengerCubeLvl3 { - cells = new MengerCubeLvl2 [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/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt deleted file mode 100644 index 8da5f2d9c9..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/elegant_inefficient_version/system.lt +++ /dev/null @@ -1,34 +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 "menger_cubes.lt" - -cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) -cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) -cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) -cube_at_001 = new MengerCubeLvl3.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/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt deleted file mode 100644 index 0d2922d415..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt +++ /dev/null @@ -1,66 +0,0 @@ -import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell - -# A Menger cube is a fractal which resembles a 3x3x3 Rubik's-cube. It has a -# 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 MengerCube. -# To build a MengerCube, 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/menger_cubes.lt") - - - -MengerCubeLvl1 { - # Again, a Menger-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 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) - - # 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) -} - - - -MengerCubeLvl2 { - # Identical arrangement to MengerCube1 (with 3x larger length scales) - cells_z = new MengerCubeLvl1 [2].move(24.3, 0.00, 0.00) - [2].move(0.00, 24.3, 0.00) - [3].move(0.00, 0.00, 12.15) - cells_xz= new MengerCubeLvl1.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 MengerCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 ) - [2].move(0.0, 0.0, 24.3) -} - - - -MengerCubeLvl3 { - # Identical arrangement to MengerCube2 (with 3x larger length scales) - cells_z = new MengerCubeLvl2 [2].move(72.9, 0.00, 0.00) - [2].move(0.00, 72.9, 0.00) - [3].move(0.00, 0.00, 36.45) - cells_xz= new MengerCubeLvl2.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 MengerCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 ) - [2].move(0.0, 0.0, 72.9) -} - diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt deleted file mode 100644 index 8da5f2d9c9..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt +++ /dev/null @@ -1,34 +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 "menger_cubes.lt" - -cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) -cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) -cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) -cube_at_001 = new MengerCubeLvl3.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/misc_examples/menger_sponge/run.in b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in deleted file mode 100644 index 6b9ad17e6e..0000000000 --- a/tools/moltemplate/examples/misc_examples/menger_sponge/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 custom step ke pe press -dump dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz - -run 20000 - -# Run for at least 10 picosecond (assuming 1 fs timestep) -run 10000 - - -###################################### -# SIMULATION DONE -print "All done" diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT deleted file mode 100644 index 3e985be859..0000000000 --- a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README.TXT +++ /dev/null @@ -1,23 +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, I'm guessing - the particle heights should eventually approach the Boltzmann distribution - for some temperature consistent with the initial potential energy of the - system.) diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_VMD_graphene.txt deleted file mode 100644 index 096674f7ff..0000000000 --- a/tools/moltemplate/examples/misc_examples/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/misc_examples/pyramids_vs_gravity/README_setup.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_setup.sh deleted file mode 100755 index acc5fbbaad..0000000000 --- a/tools/moltemplate/examples/misc_examples/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/misc_examples/pyramids_vs_gravity/README_visualize.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/README_visualize.txt deleted file mode 100644 index 10198fc92f..0000000000 --- a/tools/moltemplate/examples/misc_examples/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/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene.lt deleted file mode 100644 index 3b3e21333f..0000000000 --- a/tools/moltemplate/examples/misc_examples/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/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/graphene_wall.lt deleted file mode 100644 index 759f0f5d06..0000000000 --- a/tools/moltemplate/examples/misc_examples/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/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/pyramids.lt deleted file mode 100644 index 84c2b6f6d1..0000000000 --- a/tools/moltemplate/examples/misc_examples/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/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/moltemplate_files/system.lt deleted file mode 100644 index 0c9c50ae9b..0000000000 --- a/tools/moltemplate/examples/misc_examples/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/misc_examples/pyramids_vs_gravity/run.in b/tools/moltemplate/examples/misc_examples/pyramids_vs_gravity/run.in deleted file mode 100644 index 27b1e21aff..0000000000 --- a/tools/moltemplate/examples/misc_examples/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 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zM_fau3Ysl%roOaKV$bAzLDDJ?*-l>PzVk>77q9l(@0;;G!-C|TMLtdZbF4-Fq_T9C z zEjN_)8U)8{Fa|Y;YRlifY(EqO^`M`}ph-0*H3@(6l-Q_4DXHF{G4G}xfPq)jc&R7tOHuPO|99k9?P%sFkdM(GbJ^-_((`+)znTKR#eGR`TI7f z#>4W%A02Cc%d59Nv$F}AJ-_^{SL%Ot1^6|)e7|{QI@`N%!;fzg7Er6ycztHwPEviB z5k8k$Rs5W{d08q7<#2YDA=S@5%(JLTmkwc{rQ_c*;Q63E>^bs8LzBR;A=e+bU}?Yi zHK**XkZ??}rjj95Zu$g*tPFj?qZ6ztV3?lo9h;v186i?uBE*r*^IBIDrLF5Y;84|5Bl$NIIr44* diff --git a/tools/moltemplate/src/bonds_by_type.py b/tools/moltemplate/src/bonds_by_type.py deleted file mode 100755 index b19335c943..0000000000 --- a/tools/moltemplate/src/bonds_by_type.py +++ /dev/null @@ -1,380 +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+')\n' - ' 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/docs_useful_scripts/docs_dump2data.txt b/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt deleted file mode 100644 index 2a29ba38d1..0000000000 --- a/tools/moltemplate/src/docs_useful_scripts/docs_dump2data.txt +++ /dev/null @@ -1,121 +0,0 @@ - (Rough-draft documentation for dump2data.py and raw2data.py) - - ---- Description ---- - -"dump2data.py" was originally designed to convert dump files into LAMMPS DATA format (for restarting a simulation from where it left off). However it also reads and writes .XYZ and .RAW (simple 3-column text format) files also. - - Comparison with pizza.py: -This script duplicates some of the tools in pizza.py, but you don't have to learn python to use it. If you are willing to learn a little python, pizza.py, can handle more general dump files which might cause dump2data.py to crash (eg "atom_style tri"). Unlike "dump2data.py", pizza.py is maintained by the lammps team: -http://pizza.sandia.gov/doc/Manual.html - - ----- General Usage ----- - -General usage: - -dump2data.py [old_data_file -xyz -raw -last -t time -tstart ta -tstop tb -interval n -multi -center -scale x -atomstyle style] < DUMP_FILE > OUTPUT_FILE - - ----- examples ----- - - If your LAMMPS dump file is named "traj.lammpstrj", you can -extract the coordinates this way: - -dump2data.py -xyz < traj.lammpstrj > traj.xyz - -This generates a 3-column text file containing the xyz coordinates on each line of each atom (sorted by atomid). If there are multiple frames in the trajectory file, it will concatenate them together this way: - -8192 -LAMMPS data from timestep 50000 -1 -122.28 -19.2293 -7.93705 -2 -121.89 -19.2417 -8.85591 -3 -121.6 -19.2954 -7.20586 -: : : : -8192 -LAMMPS data from timestep 100000 -1 -121.59 -20.3273 -2.0079 -2 -122.2 -19.8527 -2.64669 -3 -120.83 -19.7342 -2.2393 - -(When using the "-raw" argument to create simple 3-column .RAW files, blank lines are used to delimit different frames in the trajectory.) - ----- optional command line arguments --- - -If you want to select a particular frame from the trajectory, use: - -dump2data.py -xyz -t 10000 < traj.lammpstrj > coords.xyz - -To select the most recent (complete) frame, use: - -dump2data.py -xyz -last < traj.lammpstrj > coords.xyz - -(If the last frame is incomplete, this script will attempt to use the previous frame.) - -If you want to select multiple frames, but there are too many frames in your trajectory, you can run dump2data.py this way... - -dump2data.py -xyz -interval 10000 < traj.lammpstrj > traj.xyz - -...to indicate the desired interval between frames (it must be a multiple of -the save interval). You can also use "-tstart 500000 and "-tstop 1000000" arguments to limit the output to a particular range of time. (500000-1000000 in this example). - ---- creating DATA files --- - -"dump2data.py" can also create lammps DATA files. You must supply it with an existing DATA file containing the correct number of atoms and topology information. - -If your coordinates are stored in a DUMP file (eg "traj.lammpstrj"), you can create a new data file this way: - -dump2data.py -t 10000 data_file < traj.lammpstrj > new_file - -Again, in this example, "10000" is the timestep for the frame you have selected. You can use "-last" to select the last frame. If you do not specify the frame you want, multiple data files may be created... - -Creating multiple data files: -The "-multi" command line argument tells "dump2data.py" to generate a new data file for each frame in the trajectory/dump-file. Those files will have names ending in ".1", ".2", ".3", ... (If you use the "-interval" argument, frames in the trajectory whose timestep is not a multiple of the interval will be discarded.) I can't remember if this behavior is switched on by default. - -Reading simple 3-column coordinate files: -If you have a file containing only the coordinates of the atoms (in sorted order), you can use "raw2data.py" to create a data file with those atoms coordinates. - -raw2data.py -atomstyle ATOMSTYLE data_file < coords.raw > new_data_file - -(where ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" discussed earlier. Warning: "raw2data.py" is not a stand-alone script. Make sure raw2data.py is located in the same directory with dump2data.py.) - ---- scaling and centering coordinates --- - --center - This will center the coordinates around the geometric center, so that the average position of the atoms in each frame is located at the origin. (This script attempts to pay attention to the periodic image flags. As such, I think this script works with triclinic cells, but I have not tested that feature carefully.) - --scale 1.6 - This will multiply the coordinates by a constant (eg "1.6") (Please email me if this fails with periodic image flags.) - ----- limitations ---- - -Speed. -The program is somewhat slow, although it should be able to handle big trajectories. If speed is important to you, you probably should write your own custom script or use pizza.py which might be faster. - -triclinic cells - Support for triclinic cells has been added, but not tested. - -exotic atom_styles - - This script was designed to work with point-like atoms, and it extracts the x,y,z (and if present vx,vy,vz velocity) degrees of freedom and (by default) copies it to the new data being created by this script. - -By default, this script assumes you are using "atom_style full". -If you are using some other atom style (eg "hybrid bond dipole"), then you can try to run it this way: - -dump2data.py -t 10000 \ - -atomstyle "hybrid bond dipole" \ - old_data_file < traj.lammpstrj > new_data_file - -In general, the -atomstyle argument can be any of the atom styles listed in the -table at: -http://lammps.sandia.gov/doc/atom_style.html -...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid", or any hybrid combination of these styles. (When using hybrid atom styles, you must enclose the argument in quotes, for example: "hybrid sphere dipole") -Warning: I have not tested using dump2data.py with exotic (non-point-like) atom -styles. (I suspect that the script will not crash, but the dipole orientations -will not be updated.) - -You can also customize the order columns you want to appear in that file using -atomstyle â€molid x y z atomid atomtype mux muy muzâ€, but again, I don't think the mux, muy, muz information in the new data file will be accurate. - -I also strongly suspect that "dump2data.py" does not currently work with the "tri", "ellipsoid", and new "body" styles. - -Again, try using pizza.py if you are simulating systems with exotic data types. -http://pizza.sandia.gov/doc/Manual.html - -I hope this is useful to someone. diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_extract_lammps_data.txt b/tools/moltemplate/src/docs_useful_scripts/docs_extract_lammps_data.txt deleted file mode 100644 index 2b591d0fa3..0000000000 --- a/tools/moltemplate/src/docs_useful_scripts/docs_extract_lammps_data.txt +++ /dev/null @@ -1,60 +0,0 @@ -extract_lammps_data.py is a simple script which extracts sections of text from -a LAMMPS data file. (Of coarse, you can accomplish the same thing with a text -editor, but this script performs the task automatically.) - - -Typical usage: - -extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT - -This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT. - -More general usage: - -extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT - -The SECTION_LIST is a list of sections you want in your output file -(eg "EXCERPT.TXT"). Each section must be a quoted-string, and spaces -(not commas) should separate each section name. - -The optional "-n" flag negates the selection. (Selecting instead, everything -except the sections you listed.) - -Examples: - -extract_lammps_data.py "Atoms" < FILE.DATA > Atoms.txt -extract_lammps_data.py "Header" < FILE.DATA > Header.txt -extract_lammps_data.py -n "Header" < FILE.DATA > everything_except_Header.txt - -extract_lammps_data.py "Bonds" "Angles" "Dihedrals" "Impropers" \ - < FILE.DATA > topology.txt - -extract_lammps_data.py "Pair Coeffs" "Bond Coeffs" "Angle Coeffs" \ - "Dihedral Coeffs" "Improper Coeffs" \ - < FILE.DATA > force_field.txt - - -The following section names are allowed: - -"Header" # The header section at the beginning of the file. -"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" # moltemplate-specific. (not standard LAMMPS) -"Dihedrals By Type" # moltemplate-specific. (not standard LAMMPS) -"Angles By Type' # moltemplate-specific. (not standard LAMMPS) diff --git a/tools/moltemplate/src/docs_useful_scripts/docs_raw2data.txt b/tools/moltemplate/src/docs_useful_scripts/docs_raw2data.txt deleted file mode 100644 index 0bcb951c8d..0000000000 --- a/tools/moltemplate/src/docs_useful_scripts/docs_raw2data.txt +++ /dev/null @@ -1,56 +0,0 @@ -raw2data.py replaces the coordinates of a LAMMPS data file with new coordinates. - - -Typical usage: - -raw2data.py -atomstyle ATOMSTYLE FILE_OLD.data < COORDS.raw > FILE_NEW.data - - -This will create a new LAMMPS DATA file named "FILE_NEW.data" whose atom -coordinates are copied from the COORDS.raw file, but is otherwise identical -to the original DATA file (eg, "FILE_OLD.data"). The optional --atomstyle ATOMSTYLE argument tells raw2data.py about the format of the DATA -file. If not specified, the atom style is "full" by default. - - -Arguments: - -ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" indicating the format of the data file. It can be any of the atom styles listed in the table at: -http://lammps.sandia.gov/doc/atom_style.html -...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid" -or any hybrid combination of these styles. - -FILE_OLD.data -The second argument to raw2data.py is the name of a DATA file you want to read. -raw2data.py will replace the coordinates in the "Atoms" section of this file, -while preserving the rest of the data file. - -COORDS.raw is a simple 3-column ASCII file containing the coordinates of the -atoms in your system. It has a very simple format: --122.28 -19.2293 -7.93705 --121.89 -19.2417 -8.85591 --121.6 -19.2954 -7.20586 --121.59 -20.3273 -2.0079 --122.2 -19.8527 -2.64669 --120.83 -19.7342 -2.2393 - : : : - -The order of the atoms in this file should match the ATOM-ID number in the -first column of the "Atoms" section of the FILE_OLD.data file. -(...I THINK... - To be on the safe side, use a DATA file with the atoms in sorted order.) - -Exotic atom styles: - When using hybrid atom styles, you must enclose the argument in quotes, -for example: "hybrid sphere dipole" - - Warning 1: I have not tested using raw2data.py with exotic (non-point-like) -atom styles. (I suspect that the script will not crash, but dipole orientations -and other internal degrees of freedom will not be updated.) - - Warning 2: "raw2data.py" is not a stand-alone script. Make sure dump2data.py is located in the same directory with raw2data.py. - - Note: I have not tested it, but I suspect many of the other arguments that work with "dump2data.py", such as "-scale", and "-xyz" also work with raw2data.py. - -Try using pizza.py if you are simulating systems with exotic data types. -http://pizza.sandia.gov/doc/Manual.html diff --git a/tools/moltemplate/src/dump2data.py b/tools/moltemplate/src/dump2data.py deleted file mode 100755 index 553a164c38..0000000000 --- a/tools/moltemplate/src/dump2data.py +++ /dev/null @@ -1,1286 +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 -# License: New BSD License -# Copyright (c) 2014 -# 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, - atomtypes, - molids, - 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] - - # update the atomtype and molID - # (which may change during the simulation) - if atomtypes: - tokens[data_settings.i_atomtype] = atomtypes[atomid] - if molids and data_settings.i_molid: - tokens[data_settings.i_molid] = molids[atomid] - - 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 = '2014-12-19' - g_version_str = 'v0.50' - - ####### 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_atomtypes = defaultdict(list) - frame_molid = 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) - - x_already_unwrapped = False - y_already_unwrapped = False - z_already_unwrapped = False - - 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') - x_already_unwrapped = True - 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') - x_already_unwrapped = True - 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') - y_already_unwrapped = True - 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') - y_already_unwrapped = True - 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') - z_already_unwrapped = True - 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') - z_already_unwrapped = True - 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_atomtypes = defaultdict(list) - frame_molids = 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] - atomtype = tokens[i_atomtype] - frame_atomtypes[atomid] = atomtype - if i_molid: - molid = tokens[i_molid] - frame_molids[atomid] = molid - - 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] - - 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) and (not x_already_unwrapped): - ix = int(tokens[i_ix]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', 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"] - frame_coords_ixiyiz[atomid][0] = str(ix) - - if (i_iy != -1) and (not y_already_unwrapped): - iy = int(tokens[i_iy]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', 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"] - frame_coords_ixiyiz[atomid][1] = str(iy) - - if (i_iz != -1) and (not z_already_unwrapped): - iz = int(tokens[i_iz]) - if (misc_settings.center_frame or - (misc_settings.output_format != 'data')): - #sys.stderr.write('atomid='+str(atomid)+', 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"] - 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_atomtypes, - frame_molids, - 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 97ee00e9f7..0000000000 --- a/tools/moltemplate/src/ltemplify.py +++ /dev/null @@ -1,3347 +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 IsNumber(s): - try: - float(s) - return True - except ValueError, TypeError: - return False - -def StringToInterval(sel_str, slice_delim='*'): - # Split a string into 1-3 tokens using the slice_delim and convert to int. - # What a mess. I should rewrite this function - - i_slice = sel_str.find(slice_delim) - - if i_slice == -1: - a = sel_str - b = sel_str - c = '' - else: - a = sel_str[:i_slice] - bc = sel_str[i_slice+len(slice_delim):] - b = '' - c = '' - i_slice = bc.find(slice_delim) - if i_slice == -1: - b = bc - c = '' - else: - b = bc[:i_slice] - c = bc[i_slice+len(slice_delim):] - - if a == '': - a = None - elif a.isdigit(): - a = int(a) - else: - raise InputError('Error: invalid selection string \"'+ - sel_str+'\"\n') - - if b == '': - b = None - elif b.isdigit(): - b = int(b) - else: - raise InputError('Error: invalid selection string \"'+ - sel_str+'\"\n') - - if c == '': - c = None - elif c.isdigit(): - c = int(c) - else: - raise InputError('Error: invalid selection string \"'+ - sel_str+'\"\n') - - if c == None: - return (a,b) - else: - return (a,b,c) - - - -# 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 50*70*10" into - a list of tuples, for example: [(1,4), (6,6), (9,12), (50,50), (60,60), (70,70)] - 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() - interval = StringToInterval(token, slice_delim) - - if len(interval)==2: - # Normally, "interval" should be a tuple containing 2 entries - selection_list.append(interval) - else: - assert(len(interval)==3) - # Handle 1000:2000:10 notation - # (corresponding to 1000, 1010, 1020, 1030, ..., 1990, 2000) - a=interval[0] - b=interval[1] - incr=interval[2] - i=a - while i<=b: - selection_list.append((i,i)) - i += incr - - 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 MergeIntervals(interval_list): - """ - A crude simple function that merges consecutive intervals in the list - whenever they overlap. (This function does not bother to compare - non-consecutive entries in the interval_list.) - - """ - i = 1 - while i < len(interval_list): - if ((interval_list[i-1][1] == None) or - (interval_list[i-1][1]+1 >= interval_list[i][0])): - interval_list[i-1] = (interval_list[i-1][0], interval_list[i][1]) - del interval_list[i] - else: - i += 1 - - -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 = '0.48' - g_date_str = '2015-8-02' - 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_molids = 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 - - min_needed_atomid = None - max_needed_atomid = None - min_needed_molid = None - max_needed_molid = None - min_needed_bondid = None - max_needed_bondid = None - min_needed_angleid = None - max_needed_angleid = None - min_needed_dihedralid = None - max_needed_dihedralid = None - min_needed_improperid = None - max_needed_improperid = 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 - i_x = None - i_y = None - i_z = 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_in_group = [] - l_in_fix_shake = [] - l_in_fix_rigid = [] - l_in_fix_poems = [] - l_in_fix_qeq = [] - l_in_fix_qmmm = [] - 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_pairij_coeffs = [] - l_data_atoms = [] - l_data_velocities = [] - l_data_bonds = [] - l_data_angles = [] - l_data_dihedrals = [] - l_data_impropers = [] - - # class2 force fields - #l_in_bondbond_coeffs = [] <--not needed, included in l_in_angle_coeff - #l_in_bondangle_coeffs = [] <--not needed, included in l_in_angle_coeff - #l_in_middlebondtorsion_coeffs = [] not needed, included in l_in_dihedral_coeff - #l_in_endbondtorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff - #l_in_angletorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff - #l_in_angleangletorsion_coeffs = [] not needed, included in l_in_dihedral_coeff - #l_in_bondbond13_coeffs = [] <--not needed, included in l_in_dihedral_coeff - #l_in_angleangle_coeffs = [] <--not needed, included in l_in_improper_coeff - 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 - remove_coeffs_from_data_file = True - - 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) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - 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 - - # We might need to parse the simulation boundary-box. - # If so, use these variables. (None means uninitialized.) - boundary_xlo = None - boundary_xhi = None - boundary_ylo = None - boundary_yhi = None - boundary_zlo = None - boundary_zhi = None - boundary_xy = None - boundary_yz = None - boundary_xz = None - - # 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) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - #--------------------------------------------------------- - #-- 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) - # Which columns contain the coordinates? - ii_coords = ColNames2Coords(column_names) - assert(len(ii_coords) == 1) - i_x = ii_coords[0][0] - i_y = ii_coords[0][1] - i_z = ii_coords[0][2] - - 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', - 'improper_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 - - # Before attempting to read atomic coordinates, first find - # the lattice vectors of the simulation's boundary box: - # Why do we care about the Simulation Boundary? - # Some LAMMPS data files store atomic coordinates in a - # complex format with 6 numbers, 3 floats, and 3 integers. - # The 3 floats are x,y,z coordinates. Any additional numbers - # following these are integers which tell LAMMPS which cell - # the particle belongs to, (in case it has wandered out of - # the original periodic boundary box). In order to find - # the true location of the particle, we need to offset that - # particle's position with the unit-cell lattice vectors: - # avec, bvec, cvec (or multiples thereof) - # avec, bvec, cvec are the axis of the parallelepiped which - # define the simulation's boundary. They are described here: - #http://lammps.sandia.gov/doc/Section_howto.html#howto-12 - if ((not boundary_xlo) or (not boundary_xhi) or - (not boundary_ylo) or (not boundary_yhi) or - (not boundary_zlo) or (not boundary_zhi)): - raise InputError('Error: The DATA file lacks a boundary-box header. You must specify:\n' - ' xlo xhi ylo yhi zlo zhi (and xy xz yz if triclinic)\n' - ' These numbers should appear before the \"Atoms\" section.\n' - ' Use this format (example):\n' - ' -100.0 100.0 xhi xlo\n' - ' 0.0 200.0 yhi ylo\n' - ' -25.0 50.0 zhi zlo\n' - '\n' - 'For details, see http://lammps.sandia.gov/doc/read_data.html\n' - '\n' - ' (NOTE: If the atom coordinates are NOT followed by integers, then\n' - ' these numbers are all ignored, however you must still specify\n' - ' xlo, xhi, ylo, yhi, zlo, zhi. You can set them all to 0.0.)\n') - - if not (boundary_xy and boundary_yz and boundary_xz): - # Then use a simple rectangular boundary box: - avec = (boundary_xhi-boundary_xlo, 0.0, 0.0) - bvec = (0.0, boundary_yhi-boundary_ylo, 0.0) - cvec = (0.0, 0.0, boundary_zhi-boundary_zlo) - else: - # Triclinic geometry in LAMMPS is explained here: - # http://lammps.sandia.gov/doc/Section_howto.html#howto-12 - # http://lammps.sandia.gov/doc/read_data.html - avec = (boundary_xhi-boundary_xlo, 0.0, 0.0) - bvec = (boundary_xy, boundary_yhi-boundary_ylo, 0.0) - cvec = (boundary_xz, boundary_yz, boundary_zhi-boundary_zlo) - - - 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 - (len(tokens) != len(column_names)+3) 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] = '$atom:'+atomids_int2name[atomid] - # fill atomtype_int2str[] with a default name (change later): - #tokens[i_atomtype] = '@atom:type'+tokens[i_atomtype] - atomtype_name = 'type'+tokens[i_atomtype] - atomtypes_int2name[atomtype] = atomtype_name - tokens[i_atomtype] = '@atom:'+atomtype_name - - # Interpreting unit-cell counters - # If present, then unit-cell "flags" must be - # added to the x,y,z coordinates. - # - # For more details on unit-cell "flags", see: - # http://lammps.sandia.gov/doc/read_data.html - # "In the data file, atom lines (all lines or - # none of them) can optionally list 3 trailing - # integer values (nx,ny,nz), which are used to - # initialize the atom’s image flags. - # If nx,ny,nz values are not listed in the - # data file, LAMMPS initializes them to 0. - # Note that the image flags are immediately - # updated if an atom’s coordinates need to - # wrapped back into the simulation box." - - if (len(tokens) == len(column_names)+3): - nx = int(tokens[-3]) - ny = int(tokens[-2]) - nz = int(tokens[-1]) - x = float(tokens[i_x]) + nx*avec[0]+ny*bvec[0]+nz*cvec[0] - y = float(tokens[i_y]) + nx*avec[1]+ny*bvec[1]+nz*cvec[1] - z = float(tokens[i_z]) + nx*avec[2]+ny*bvec[2]+nz*cvec[2] - tokens[i_x] = str(x) - tokens[i_y] = str(y) - tokens[i_z] = str(z) - # Now get rid of them: - del tokens[-3:] - - - - # I can't use atomids_int2name or atomtypes_int2name yet - # because they probably have not been defined yet. - # (Instead assign these names in a later pass.) - - if i_molid: - tokens[i_molid] = '$mol:id'+tokens[i_molid] - l_data_atoms.append((' '*indent)+(' '.join(tokens)+'\n')) - needed_atomids.add(atomid) - needed_atomtypes.add(atomtype) - needed_molids.add(molid) - - for atomtype in needed_atomtypes: - assert(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 - - for atomid in needed_atomids: - assert(type(atomid) is int) - if ((min_needed_atomid == None) or - (min_needed_atomid > atomid)): - min_needed_atomid = atomid - if ((max_needed_atomid == None) or - (max_needed_atomid < atomid)): - max_needed_atomid = atomid - - for molid in needed_molids: - assert(type(molid) is int) - if ((min_needed_molid == None) or - (min_needed_molid > molid)): - min_needed_molid = molid - if ((max_needed_molid == None) or - (max_needed_molid < molid)): - max_needed_molid = molid - - 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] - #NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - 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] - #NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - 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] - #NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - 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] - #NOTE:I can't use "atomids_int2name" yet because - # they probably have not been defined yet. - # (Instead assign these names in a later pass.) - 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 2015-8, 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 (line.strip() == 'PairIJ 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] - atomtype_j_str = tokens[1] - if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): - raise InputError('PROBLEM near or before '+ErrorLeader(infile, lineno)+'\n' - ' As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n' - ' character in the \"PairIJ Coeffs\" section.\n') - else: - i = int(atomtype_i_str) - j = int(atomtype_j_str) - if (((not i) or BelongsToSel(i, atomtype_selection)) and - ((not j) or BelongsToSel(j, atomtype_selection))): - i_str = '@atom:type'+str(i) - j_str = '@atom:type'+str(j) - tokens[0] = i_str - tokens[1] = j_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')) - - - # Figure out the size of the simulation box boundary: - elif ((len(tokens)==4) and - (tokens[2] == 'xlo') and - (tokens[3] == 'xhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_xlo = float(tokens[0]) - boundary_xhi = float(tokens[1]) - - elif ((len(tokens)==4) and - (tokens[2] == 'ylo') and - (tokens[3] == 'yhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_ylo = float(tokens[0]) - boundary_yhi = float(tokens[1]) - - elif ((len(tokens)==4) and - (tokens[2] == 'zlo') and - (tokens[3] == 'zhi') and - IsNumber(tokens[0]) and - IsNumber(tokens[1])): - boundary_zlo = float(tokens[0]) - boundary_zhi = float(tokens[1]) - - elif ((len(tokens)==6) and - (tokens[3] == 'xy') and - (tokens[4] == 'xz') and - (tokens[5] == 'yz') and - IsNumber(tokens[0]) and - IsNumber(tokens[1]) and - IsNumber(tokens[2])): - boundary_xy = float(tokens[0]) - boundary_xz = float(tokens[1]) - boundary_yz = float(tokens[2]) - - elif (tokens[0] == 'group'): - if (len(tokens) < 3): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical group command:\n' - ' \"'+line.strip()+'\"\n') - l_in_group.append((' '*indent)+(' '.join(tokens)+'\n')) - - elif ((tokens[0] == 'fix') and (len(tokens) >= 4)): - if (tokens[3].find('rigid') == 0): - if (len(tokens) < 6): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_rigid.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('shake') == 0): - if (len(tokens) < 7): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_shake.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('poems') == 0): - if (len(tokens) < 4): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_poems.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('qeq') == 0): - if (len(tokens) < 8): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_qeq.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('qmmm') == 0): - if (len(tokens) < 8): - raise InputError('Error: near or before '+ErrorLeader(infile, lineno)+'\n' - ' Nonsensical '+tokens[0]+' '+tokens[3]+' command:\n' - ' \"'+line.strip()+'\"\n') - l_in_fix_qmmm.append((' '*indent)+(' '.join(tokens)+'\n')) - elif (tokens[3].find('restrain') == 0): - sys.stderr('WARNING: fix \"'+tokens[3]+'\" commands are NOT understood by '+g_program_name+'.\n' - ' If you need restraints, add them to your final .LT file (eg. \"system.lt\"),\n' - ' (And be sure to use unique (full, long) moltemplate names for each $atom:.)\n' - ' Ignoring line \"'+line.strip()+'\"\n') - - else: - sys.stderr.write(' Ignoring line \"'+line.strip()+'\"\n') - - sys.stderr.write('\n\n') - - sys.stderr.write(' processing \"Atoms\" section (') - - # post-processing: - - if len(l_data_masses) == 0: - infer_types_from_comments = False - - # Pass 1 through l_data_atoms: - # Now do a second-pass throught the "l_data_atoms" section, and - # finish dealing with "infer_types_from_comments". - # During this pass, peplace the atomtype names and atomid names with - # atom type names which were inferred from comments read earlier. - - sys.stderr.write('pass1') - for i in range(0, len(l_data_atoms)): - tokens = l_data_atoms[i].split() - atomid = tokens[i_atomid] - if atomid.find('$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 data_pairij_coeffs for atom types we don't care about anymore: - i_line = 0 - while i_line < len(l_data_pairij_coeffs): - line = l_data_pairij_coeffs[i_line] - tokens = line.strip().split() - assert(len(tokens) > 0) - split_colon_I = tokens[0].split(':') - assert(len(split_colon_I) == 2) - atomtype_I = Intify(split_colon_I[1]) - split_colon_J = tokens[1].split(':') - assert(len(split_colon_J) == 2) - atomtype_J = Intify(split_colon_J[1]) - if (((not (atomtype_I in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype_I, atomtype_selection)))) - or - ((not (atomtype_J in needed_atomtypes)) and - (not ((len(atomtype_selection) > 0) and - BelongsToSel(atomtype_J, atomtype_selection))))): - del l_data_pairij_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: - assert(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 - for bondid in needed_bondids: - assert(type(bondid) is int) - if ((min_needed_bondid == None) or - (min_needed_bondid > bondid)): - min_needed_bondid = bondid - if ((max_needed_bondid == None) or - (max_needed_bondid < bondid)): - max_needed_bondid = bondid - - - 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 - - # --- class2specific ---- - # Do the same for BondBond and BondAngle Coeffs: - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO bondbond_coeff commands, or bondangle_coeff commands, - # etc..., so we dont have to worry about l_in_bondbond_coeffs,... - # delete data_bondbond_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondbond_coeffs): - line = l_data_bondbond_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_bondbond_coeffs[i_line] - else: - tokens[0] = '@angle:type'+str(angletype) - l_data_bondbond_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_bondangle_coeffs for angletypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondangle_coeffs): - line = l_data_bondangle_coeffs[i_line] - tokens = line.strip().split() - angletype = Intify(tokens[0]) - if (not (angletype in needed_angletypes)): - del l_data_bondangle_coeffs[i_line] - else: - tokens[0] = '@angle:type'+str(angletype) - l_data_bondangle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # --- end of class2specific ---- - - - # delete in_angle_coeffs for angletypes we don't care about anymore: - for angletype in needed_angletypes: - assert(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 - for angleid in needed_angleids: - assert(type(angleid) is int) - if ((min_needed_angleid == None) or - (min_needed_angleid > angleid)): - min_needed_angleid = angleid - if ((max_needed_angleid == None) or - (max_needed_angleid < angleid)): - max_needed_angleid = angleid - - 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 - - # --- class2specific ---- - # Do the same for MiddleBondTorsion, EndBondTorsion, AngleTorsion, - # AngleAngleTorsion, and BondBond13 Coeffs - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO "middlebondtorsion_coeff" commands, etc...so we don't - # have to worry about dealing with "l_in_middlebondtorsion_coeffs",... - # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_middlebondtorsion_coeffs): - line = l_data_middlebondtorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_middlebondtorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_middlebondtorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_endbondtorsion_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_endbondtorsion_coeffs): - line = l_data_endbondtorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_endbondtorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_endbondtorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_angletorsion_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angletorsion_coeffs): - line = l_data_angletorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_angletorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_angletorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_angleangletorsion_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angleangletorsion_coeffs): - line = l_data_angleangletorsion_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_angleangletorsion_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_angleangletorsion_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # delete data_bondbond13_coeffs for dihedraltypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_bondbond13_coeffs): - line = l_data_bondbond13_coeffs[i_line] - tokens = line.strip().split() - dihedraltype = Intify(tokens[0]) - if (not (dihedraltype in needed_dihedraltypes)): - del l_data_bondbond13_coeffs[i_line] - else: - tokens[0] = '@dihedral:type'+str(dihedraltype) - l_data_bondbond13_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # --- end of class2specific ---- - - - # delete in_dihedral_coeffs for dihedraltypes we don't care about anymore: - for dihedraltype in needed_dihedraltypes: - assert(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 - for dihedralid in needed_dihedralids: - assert(type(dihedralid) is int) - if ((min_needed_dihedralid == None) or - (min_needed_dihedralid > dihedralid)): - min_needed_dihedralid = dihedralid - if ((max_needed_dihedralid == None) or - (max_needed_dihedralid < dihedralid)): - max_needed_dihedralid = dihedralid - - 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 dihedral_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 - - # --- class2specific ---- - # Do the same for AngleAngle Coeffs - # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: - # angle_coeff, dihedral_coeff, and improper_coeff commands. - # THERE ARE NO "angleangle_coeff" commands, etc...so we don't - # have to worry about dealing with "l_in_angleangle_coeffs",... - # delete data_middlebondtorsion_coeffs for dihedraltypes we don't care about anymore: - # delete data_angleangle_coeffs for impropertypes we don't care about anymore: - i_line = 0 - while i_line < len(l_data_angleangle_coeffs): - line = l_data_angleangle_coeffs[i_line] - tokens = line.strip().split() - impropertype = Intify(tokens[0]) - if (not (impropertype in needed_impropertypes)): - del l_data_angleangle_coeffs[i_line] - else: - tokens[0] = '@improper:type'+str(impropertype) - l_data_angleangle_coeffs[i_line] = (' '*indent)+(' '.join(tokens)+'\n') - i_line += 1 - # --- end of class2specific ---- - - - # delete in_improper_coeffs for impropertypes we don't care about anymore: - for impropertype in needed_impropertypes: - assert(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 - for improperid in needed_improperids: - assert(type(improperid) is int) - if ((min_needed_improperid == None) or - (min_needed_improperid > improperid)): - min_needed_improperid = improperid - if ((max_needed_improperid == None) or - (max_needed_improperid < improperid)): - max_needed_improperid = improperid - - 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 improper_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] - - # --- GROUPS --- - - # Now parse through all of the "group" commands and try and figure - # out if any of these groups contain any of the atoms we are keeping. - # If so, then save the group and write it out. - # (I hate trying to parse this kind of text.) - - #if len(l_in_group) > 0: - # sys.stderr.write('\n' - # ' --groups-- Attempting to parse \"group\" commands.\n' - # ' This may cause '+g_program_name+' to crash.\n' - # ' If so, comment out all group commands in your input script(s), and\n' - # ' try again. (And please report the error. -Andrew 2014-10-30)\n') - - i_line = 0 - groups_needed = set(['all']) - while i_line < len(l_in_group): - line = l_in_group[i_line] - tokens = line.strip().split() - delete_this_command = False - explicit_definition = False - if len(tokens) < 3: - delete_this_command = True - group_name = tokens[1] - specifier_style = tokens[2] - str_logical = '' - str_selection = '' - if specifier_style[0:4] == 'type': - str_logical+=specifier_style[4:] - explicit_definition = True - specifier_style = 'type' - elif specifier_style == 'id': - str_logical+=specifier_style[2:] - explicit_definition = True - specifier_style = 'id' - elif specifier_style == 'molecule': - str_logical+=specifier_style[8:] - specifier_style = 'molecule' - explicit_definition = True - - if explicit_definition: - i_token_sel_min = 3 - if len(tokens) <= i_token_sel_min: - sys.stderr.write('WARNING: possible syntax error on this line:\n' - +' '+l_in_group[i_line]+'\n') - delete_this_command = True - if str_logical == '': - str_logical = tokens[i_token_sel_min] - if not str_logical[0].isdigit(): - i_token_sel_min += 1 - if len(tokens) <= i_token_sel_min: - tokens.append('') - else: - tokens.insert(i_token_sel_min, str_logical) - - i_token_sel_max = len(tokens)-1 - - for i in range(i_token_sel_min, len(tokens)): - if tokens[i].isdigit(): - break - else: - i_token_sel_max = i - - assert(len(tokens) > i_token_sel_min) - - if str_logical[0:2] in ('<=','>=','==','!=','<>'): - tokens[i_token_sel_min] = str_logical[2:] + tokens[i_token_sel_min] - str_logical = str_logical[0:2] - if str_logical == '<=': - l_group_selection = [ (None,int(tokens[i_token_sel_min])) ] - elif str_logical == '>=': - l_group_selection = [ (int(tokens[i_token_sel_min]),None) ] - elif str_logical == '==': - l_group_selection = [ (int(tokens[i_token_sel_min]), - int(tokens[i_token_sel_min])) ] - elif str_logical == '!=': - l_group_selection = [ (None,int(tokens[i_token_sel_min])-1), - (int(tokens[i_token_sel_min])+1,None)] - elif str_logical == '<>': - l_group_selection = [ (int(tokens[i_token_sel_min]), - int(tokens[i_token_sel_max])) ] - - elif str_logical[0:1] in ('<','>'): - tokens[i_token_sel_min] = str_logical[1:] + tokens[i_token_sel_min] - str_logical = str_logical[0:1] - if str_logical == '<': - l_group_selection = [(None,int(tokens[i_token_sel_min])-1)] - elif str_logical == '>': - l_group_selection = [(int(tokens[i_token_sel_min])+1,None)] - else: - str_selection = ' '.join(tokens[i_token_sel_min:i_token_sel_max+1]) - l_group_selection = LammpsSelectToIntervals(str_selection, - slice_delim=':', - or_delim=' ') - - mn, mx = IntervalListToMinMax(l_group_selection) - if mn == None: - mn = 1 - filtered_selection=[] - if specifier_style == 'type': - if mx == None: - mx = max_needed_atomtype - for i in range(mn, mx+1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_atomtypes)): - filtered_selection.append((i,i)) - elif specifier_style == 'id': - if mx == None: - mx = max_needed_atomid - for i in range(mn, mx+1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_atomids)): - filtered_selection.append((i,i)) - elif specifier_style == 'molecule': - if mx == None: - mx = max_needed_molid - for i in range(mn, mx+1): - if (BelongsToSel(i, l_group_selection) - and (i in needed_molids)): - filtered_selection.append((i,i)) - - - MergeIntervals(filtered_selection) - - - if len(filtered_selection) > 0: - - tokens = ['group', group_name, specifier_style] - for interval in filtered_selection: - a = interval[0] - b = interval[1] - - if specifier_style == 'type': - if a == b: - tokens.append('@atom:type'+str(a)) - else: - tokens.append('@{atom:type'+str(a)+ - '}:@{atom:type'+str(b)+'}') - - if specifier_style == 'id': - if a == b: - tokens.append('$atom:id'+str(a)) - else: - tokens.append('${atom:id'+str(a) - +'}:${atom:id'+str(b)+'}') - - if specifier_style == 'molecule': - if a == b: - tokens.append('$mol:id'+str(a)) - else: - tokens.append('${mol:id'+str(a)+ - '}:${mol:id'+str(b)+'}') - - - # Commenting out next two lines. (This is handled later.) - #l_in_group[i_line] = ' '.join(tokens) - #groups_needed.add(group_name) - - else: - delete_this_command = True - - - else: - if len(tokens) > 3: - if tokens[2] == 'union': - i_token = 3 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - del tokens[i_token] - else: - i_token += 1 - # if none of the groups contain atoms we need, - # then delete the entire command - if len(tokens) <= 3: - delete_this_command = True - elif tokens[2] == 'intersect': - i_token = 3 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - # if any of the groups we need are empty - # then delete the command - delete_this_command = True - break - i_token += 1 - elif (tokens[2] == 'subtract') and (len(tokens) >= 5): - if not (tokens[3] in groups_needed): - delete_this_command = True - i_token = 4 - while i_token < len(tokens): - if not (tokens[i_token] in groups_needed): - del tokens[i_token] - else: - i_token += 1 - else: - # Otherwise I don't recongize the syntax of this - # group command. In that case, I just delete it. - delete_this_command = True - - elif tokens[2] == 'clear': - pass - elif tokens[2] == 'delete': - pass - else: - delete_this_command = True - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_group[i_line].rstrip()+'\"\n') - del l_in_group[i_line] - else: - groups_needed.add(group_name) - l_in_group[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - # --- fix rigid --- - - i_line = 0 - while i_line < len(l_in_fix_rigid): - line = l_in_fix_rigid[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('rigid') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_rigid[i_line].rstrip()+'\"\n') - del l_in_fix_rigid[i_line] - else: - l_in_fix_rigid[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - # --- fix shake --- - - i_line = 0 - while i_line < len(l_in_fix_shake): - line = l_in_fix_shake[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('shake') == 0) - - # parse the list of angle types - #i_token = tokens.index('a') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 'a': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete angle types from the list which - # do not belong to the selection - btype=int(tokens[i_token]) - if int(tokens[i_token]) in needed_angletypes: - tokens[i_token] = '@angle:type'+tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # parse the list of bond types - #i_token = tokens.index('b') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 'b': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete bond types from the list which - # do not belong to the selection - btype=int(tokens[i_token]) - if int(tokens[i_token]) in needed_bondtypes: - tokens[i_token] = '@bond:type'+tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - # parse the list of atom types - # i_token = tokens.index('t') - for i_token in range(0, len(tokens)): - if tokens[i_token] == 't': - break - if i_token != len(tokens): - i_token += 1 - while (i_token < len(tokens)) and tokens[i_token].isdigit(): - # delete atom types from the list which - # do not belong to the selection - btype=int(tokens[i_token]) - if int(tokens[i_token]) in needed_atomtypes: - tokens[i_token] = '@atom:type'+tokens[i_token] - i_token += 1 - delete_this_command = False - else: - del tokens[i_token] - - - # Selecting atoms by mass feature should still work, so we - # don't need to delete or ignore these kinds of commands. - #for i_token in range(0, len(tokens)): - # if tokens[i_token] == 'm': - # break - #if i_token != len(tokens): - # delete_this_command = True - - if 'mol' in tokens: - delete_this_command = True - - if not (group_name in groups_needed): - delete_this_command = True - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_shake[i_line].rstrip()+'\"\n') - del l_in_fix_shake[i_line] - else: - l_in_fix_shake[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - # --- fix poems --- - - i_line = 0 - while i_line < len(l_in_fix_poems): - line = l_in_fix_poems[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('poems') == 0) - if group_name in groups_needed: - delete_this_command = False - if tokens[4] != 'molecule': - delete_this_command = True - sys.stderr.write('WARNING: '+g_program_name+' ONLY supports \"fix poems\" commands\n' - ' which use the \"molecule\" keyword.\n') - if tokens[4] == 'file': - sys.stderr.write(' If you want use external files with fix poems, then you will have to\n' - ' generate the file yourself. You ask use moltemplate to generate\n' - ' this file for you, by manually adding a section at the end of your\n' - ' final .LT file (eg. \"system.lt\") which resembles the following:\n\n' - 'write(\"poems_file.txt\") {\n' - ' 1 1 $atom:idname1a $atom:idname2a $atom:idname3a ...\n' - ' 2 1 $atom:idname1b $atom:idname2b $atom:idname3b ...\n' - ' 3 1 $atom:idname1c $atom:idname2c $atom:idname3c ...\n' - ' : : etc...\n' - '}\n\n' - ' ...where $atom:idname1a, $atom:idname2a, ... are moltemplate-compatible\n' - ' unique (full,long) id-names for the atoms in each rigid body.\n' - ' This will insure the atom-id numbers in this file are correct.\n' - - ' See the documentation for fix poems for details.\n') - - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_poems[i_line].rstrip()+'\"\n') - del l_in_fix_poems[i_line] - else: - l_in_fix_poems[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - # --- fix qeq --- - - i_line = 0 - while i_line < len(l_in_fix_qeq): - line = l_in_fix_qeq[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('qeq') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_qeq[i_line].rstrip()+'\"\n') - del l_in_fix_qeq[i_line] - else: - l_in_fix_qeq[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - # --- fix qmmm --- - - i_line = 0 - while i_line < len(l_in_fix_qmmm): - line = l_in_fix_qmmm[i_line] - tokens = line.strip().split() - if len(tokens) < 4: - break - fixid = tokens[1] - group_name = tokens[2] - delete_this_command = True - assert(tokens[3].find('qmmm') == 0) - if group_name in groups_needed: - delete_this_command = False - - if delete_this_command: - sys.stderr.write('WARNING: Ignoring line \n\"'+l_in_fix_qmmm[i_line].rstrip()+'\"\n') - del l_in_fix_qmmm[i_line] - else: - l_in_fix_qmmm[i_line] = (' '*indent) + ' '.join(tokens) + '\n' - i_line += 1 - - - - - - - ######################################## - ### Now begin writing the template. ### - ######################################## - - 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 remove_coeffs_from_data_file: - if len(l_data_pair_coeffs) > 0: - for line in l_data_pair_coeffs: - tokens = line.strip().split() - atomtype_str = tokens[0] - l_in_pair_coeffs.append((' '*cindent)+' pair_coeff '+atomtype_str+' '+atomtype_str+' '+' '.join(tokens[1:])+'\n') - l_data_pair_coeffs = [] - if len(l_data_pairij_coeffs) > 0: - for line in l_data_pairij_coeffs: - l_in_pair_coeffs.append((' '*cindent)+' pair_coeff '+line.strip()+'\n') - l_data_pairij_coeffs = [] - 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 (remove_coeffs_from_data_file and (len(l_data_bond_coeffs) > 0)): - for line in l_data_bond_coeffs: - l_in_bond_coeffs.append((' '*cindent)+' bond_coeff '+line.strip()+'\n') - l_data_bond_coeffs = [] - 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 (remove_coeffs_from_data_file and (len(l_data_angle_coeffs) > 0)): - for line in l_data_angle_coeffs: - l_in_angle_coeffs.append((' '*cindent)+' angle_coeff '+line.strip()+'\n') - l_data_angle_coeffs = [] - for line in l_data_bondbond_coeffs: - tokens = line.strip().split() - l_in_angle_coeffs.append((' '*cindent)+' angle_coeff '+tokens[0]+' bb '+' '.join(tokens[1:])+'\n') - l_data_bondbond_coeffs = [] - for line in l_data_bondangle_coeffs: - tokens = line.strip().split() - l_in_angle_coeffs.append((' '*cindent)+' angle_coeff '+tokens[0]+' ba '+' '.join(tokens[1:])+'\n') - l_data_bondangle_coeffs = [] - 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 (remove_coeffs_from_data_file and (len(l_data_dihedral_coeffs) > 0)): - for line in l_data_dihedral_coeffs: - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+line.strip()+'\n') - l_data_dihedral_coeffs = [] - - for line in l_data_middlebondtorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' mbt '+' '.join(tokens[1:])+'\n') - l_data_middlebondtorsion_coeffs = [] - - for line in l_data_endbondtorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' ebt '+' '.join(tokens[1:])+'\n') - l_data_endbondtorsion_coeffs = [] - - for line in l_data_angletorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' at '+' '.join(tokens[1:])+'\n') - l_data_angletorsion_coeffs = [] - - for line in l_data_angleangletorsion_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' aat '+' '.join(tokens[1:])+'\n') - l_data_angleangletorsion_coeffs = [] - - for line in l_data_bondbond13_coeffs: - tokens = line.strip().split() - l_in_dihedral_coeffs.append((' '*cindent)+' dihedral_coeff '+tokens[0]+' bb13 '+' '.join(tokens[1:])+'\n') - l_data_bondbond13_coeffs = [] - - 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 (remove_coeffs_from_data_file and (len(l_data_improper_coeffs) > 0)): - for line in l_data_improper_coeffs: - l_in_improper_coeffs.append((' '*cindent)+' improper_coeff '+line.strip()+'\n') - l_data_improper_coeffs = [] - - for line in l_data_angleangle_coeffs: - tokens = line.strip().split() - l_in_improper_coeffs.append((' '*cindent)+' improper_coeff '+tokens[0]+' aa '+' '.join(tokens[1:])+'\n') - l_data_angleangle_coeffs = [] - - 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\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 - if len(l_data_pairij_coeffs) > 0: - l_data_pairij_coeffs.insert(0, (' '*cindent)+'write_once(\"'+data_pairij_coeffs+'\") {\n') - l_data_pairij_coeffs.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_data_pairij_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)) - - # DO NOT WRITE OUT VELOCITY DATA - # (Why: because it makes it difficult to combine this molecular template - # with molecule templates from other sources which lack velocity data. - # LAMMPS (and topotools) will crash if the number of entries in the - # Velocities section of a data file does not match the number of atoms.) - # COMMENTING OUT: - #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 len(l_in_group) > 0: - no_warnings = False - l_in_group.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_group.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_group)) - #sys.stderr.write('######################################################\n' - # 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n' - # ' Please check to make sure that the group(s) generated by\n' - # ' '+g_program_name+' contain the correct atoms. (-Andrew 2014-10-30)\n' - # '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_rigid) > 0: - no_warnings = False - l_in_fix_rigid.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_rigid.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_rigid)) - sys.stderr.write('WARNING: \"fix rigid\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_shake) > 0: - no_warnings = False - l_in_fix_shake.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_shake.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_shake)) - sys.stderr.write('WARNING: \"fix shake\" style command(s) applied to selected atoms.\n' - ' Please check to make sure that the fix group(s) are defined correctly,\n' - - ' and also check that the atom, bond, and angle types are correct.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_poems) > 0: - no_warnings = False - l_in_fix_poems.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_poems.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_poems)) - sys.stderr.write('WARNING: \"fix poems\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_qeq) > 0: - no_warnings = False - l_in_fix_qeq.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_qeq.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_qeq)) - sys.stderr.write('WARNING: \"fix qeq\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - if len(l_in_fix_qmmm) > 0: - no_warnings = False - l_in_fix_qmmm.insert(0, (' '*cindent)+'write(\"'+in_settings+'\") {\n') - l_in_fix_qmmm.append((' '*cindent)+'}\n') - sys.stdout.write('\n') - sys.stdout.write(''.join(l_in_fix_qmmm)) - sys.stderr.write('WARNING: \"fix qmmm\" style command(s) applied to selected atoms.\n' - ' Please make sure that the fix group(s) are defined correctly.\n' - '######################################################\n') - assert(non_empty_output) - - - - 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('WARNING: The '+g_program_name+' script has not been rigorously tested.\n' - ' Exotic (many-body) pair-styles and pair-styles with\n' - ' unusual syntax (such 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. (-Andrew Jewett 2015-8-02)\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 46a752ba29..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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