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create mode 100755 tools/moltemplate/moltemplate/renumber_DATA_first_column.py create mode 100755 tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh create mode 100755 tools/moltemplate/moltemplate/scripts/emoltemplate.sh create mode 100755 tools/moltemplate/moltemplate/scripts/moltemplate.sh create mode 100755 tools/moltemplate/moltemplate/ttree.py create mode 100644 tools/moltemplate/moltemplate/ttree_lex.py create mode 100644 tools/moltemplate/moltemplate/ttree_matrix_stack.py create mode 100755 tools/moltemplate/moltemplate/ttree_render.py create mode 100644 tools/moltemplate/setup.cfg create mode 100644 tools/moltemplate/setup.py diff --git a/tools/moltemplate/LICENSE.md b/tools/moltemplate/LICENSE.md new file mode 100644 index 0000000000..d04220dc5f --- /dev/null +++ b/tools/moltemplate/LICENSE.md @@ -0,0 +1,29 @@ +Modified BSD License (BSD-3-Clause) +==================== + +_Copyright © `2012`, `University of California, Santa Barbara`_ +_All rights reserved._ + +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + +1. Redistributions of source code must retain the above copyright + notice, this list of conditions and the following disclaimer. +2. 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. +3. Neither the name of the copyright holders 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.md b/tools/moltemplate/README.md new file mode 100644 index 0000000000..dc63a6bf4a --- /dev/null +++ b/tools/moltemplate/README.md @@ -0,0 +1,100 @@ +Moltemplate +=========== + +## 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 + +## 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. See below.) + + +## INSTALLATION INSTRUCTIONS + +This directory should contain 3 folders: + + moltemplate/ <-- source code and force fields + doc/ <-- the moltemplate reference manual + examples/ <-- examples built with moltemplate + +There are two ways to install moltemplate: + +## Installation using pip +If you are familiar with pip, then run the following command from within the directory where this README file is located: + + pip install . + +If you receive an error regarding permissions, then run pip with the "--user" argument: + + pip install . --user + +Make sure that your default pip install bin directory is in your PATH. (This is usually something like ~/.local/bin/ or ~/anaconda3/bin/. If you have installed anaconda, this will be done for you automatically.) Later, you can uninstall moltemplate using: + + pip uninstall moltemplate + +If you continue to run into difficulty, try installing moltemplate into a temporary virtual environment by installing "virtualenv", downloading moltemplate (to "~/moltemplate" in the example below), and running these commands: + + cd ~/moltemplate + virtualenv venv + source venv/bin/activate + pip install . + #(now do something useful with moltemplate...) + +(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand every time you want to run moltemplate.) If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. + +## Manual installation: + +Alternatively, you can edit your $PATH environment variable manually to +include the subdirectory where the "moltemplate.sh" script is located, +as well as the subdirectory where most of the python scripts are located. +Suppose the directory with this README file is named "moltemplate" +and is located in your home directory: + +If you use the bash shell, typically you would edit your +`~/.profile`, `~/.bash_profile` or `~/.bashrc` files +to contain the following lines: + + export PATH="$PATH:$HOME/moltemplate/moltemplate" + export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts" + +If you use the tcsh shell, typically you would edit your +`~/.login`, `~/.cshrc`, or `~/.tcshrc` files to contain the following lines: + + setenv PATH "$PATH:$HOME/moltemplate/moltemplate" + setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts" + +After making these changes, you may need to start a new terminal (shell) for the changes to take effect. If you do not know what a `PATH` environment variable is and are curious, read: + http://www.linfo.org/path_env_var.html +(I receive this question often.) + + +### WINDOWS installation suggestions + +You can install both moltemplate and LAMMPS in windows, but you will first need to install the BASH shell environment on your computer. If you are using Windows 10 or later, try installing the "Windows Subsystem for Linux (WSL)" + +https://solarianprogrammer.com/2017/04/15/install-wsl-windows-subsystem-for-linux/ +https://msdn.microsoft.com/en-us/commandline/wsl/faq + +If you are using an older version of windows, try following the tutorial written by Yanqing Fu instead: + +https://sourceforge.net/p/lammps/mailman/message/32599824/ + +To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: **nano**, **ne**, **emacs**, **vim**, and **jove**. (Unfortunately, as of 2017-5-17, [graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now.](https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/)) + +## License + +Moltemplate is available under the terms of the open-source 3-clause BSD +license. 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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/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt new file mode 100644 index 0000000000..ef431f8d75 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3group.lt @@ -0,0 +1,65 @@ +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 $atom:H3 + } + +} # CH3 + + +# Optional: Shift all the coordinates in the +Y direction by 0.4431163. +# This way, the carbon atom is no longer located at 0,0,0, but the +# axis of an alkane chain containing this monomer is at 0,0,0. +# (This makes it more convenient to construct a polymer later. +# If this is confusing, then simply add 0.4431163 to the Y +# coordinates in the "Data Atoms" section above.) + +CH3.move(0,0.4431163,0) + + + + +######### (scratchwork calculations for the atomic coordinates) ######### +# Lcc = 1.5350 # length of the C-C bond (Sp3) +# Lch = 1.0930 # length of the C-H bond +# theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) +# DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 +# DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 +# # 0.5*DeltaYc = 0.4431163316030377 +# DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 +# DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 + diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt new file mode 100644 index 0000000000..d28502f486 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt @@ -0,0 +1,89 @@ +# This example looks complicated because I split the +# hexadecane molecule into individual CH2 and CH3 monomers. +# +# I defined it this way so that you can easily modify +# it to change the length of the alkane chain. + + +import "gaff.lt" # load the "GAFF" force-field information +import "ch2group.lt" # load the definition of the "CH2" object +import "ch3group.lt" # load the definition of the "CH3" object + + + +Hexadecane inherits GAFF { + + + create_var {$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/force_field_AMBER/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt new file mode 100644 index 0000000000..4e0cfaec69 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt @@ -0,0 +1,18 @@ +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/force_field_AMBER/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt new file mode 100644 index 0000000000..a1b9345229 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt @@ -0,0 +1,86 @@ +# 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/force_field_AMBER/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt new file mode 100644 index 0000000000..0bb7699896 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt @@ -0,0 +1,43 @@ +# 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/force_field_AMBER/waterTIP3P+isobutane/README.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt new file mode 100644 index 0000000000..605ea7d6a1 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.txt @@ -0,0 +1,37 @@ +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 the + "force_fields/tip3p_2004.lt" file distributed with moltemplate.) + +WARNING: THIS EXAMPLE HAS NOT BEEN CAREFULLY TESTED. + PLEASE REPORT BUGS AND/OR SEND CORRECTIONS. -A 2016-12-16 + +----------------- 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: --------- + + 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 + +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/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..67528d426e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_remove_irrelevant_info.sh @@ -0,0 +1,8 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in AMGER/GAFF ("gaff.lt") 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, run this script: + +cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh new file mode 100755 index 0000000000..ac39fa950c --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh @@ -0,0 +1,39 @@ +# --- 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/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh new file mode 100755 index 0000000000..eb9df9e448 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh @@ -0,0 +1,29 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + # Moltemplate generates 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 OPLSAA 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, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg b/tools/moltemplate/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/images/isobutane.jpg new file mode 100644 index 0000000000000000000000000000000000000000..8c548fba84514481bf2b0764122b452af8473274 GIT 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called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then 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/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/ch2_ry90.jpg new file mode 100644 index 0000000000000000000000000000000000000000..39a88795579f33345539451daac4815f999961a6 GIT 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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/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg new file mode 100644 index 0000000000000000000000000000000000000000..356c78425644264fd39fa94cbe21122942871f7c GIT binary 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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/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt new file mode 100644 index 0000000000..626c731b02 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/ethylene.lt @@ -0,0 +1,43 @@ +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/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt new file mode 100644 index 0000000000..49458a5b42 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt @@ -0,0 +1,28 @@ +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/force_field_OPLSAA/ethylene+benzene/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt new file mode 100644 index 0000000000..527599ba88 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt @@ -0,0 +1,58 @@ +# 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/force_field_OPLSAA/ethylene+benzene/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt new file mode 100644 index 0000000000..2f3b81c186 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt @@ -0,0 +1,51 @@ +# 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/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt new file mode 100644 index 0000000000..1ba9acc219 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.txt @@ -0,0 +1,23 @@ + +This is an example of how to use the OPLSAA force-field in LAMMPS + +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 2016-11-21, 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/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..5957289da9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_remove_irrelevant_info.sh @@ -0,0 +1,8 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA 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, run this script: + +cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh new file mode 100755 index 0000000000..c27520076e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# 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/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh new file mode 100755 index 0000000000..c4550c60d2 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh @@ -0,0 +1,43 @@ + +# 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 + + # run moltemplate + + moltemplate.sh -xyz system.xyz system.lt + + # Optional: + # To check for missing angle,dihedral params run moltemplate this way instead: + # moltemplate.sh -xyz system.xyz -checkff 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 OPLSAA 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, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg new file mode 100644 index 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b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/benzene.lt @@ -0,0 +1,51 @@ +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/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt new file mode 100644 index 0000000000..45adb1faef --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/ethylene.lt @@ -0,0 +1,40 @@ +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/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt new file mode 100644 index 0000000000..fae58d65c9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/system.lt @@ -0,0 +1,21 @@ +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/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt new file mode 100644 index 0000000000..f0e39ec90a --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/README.txt @@ -0,0 +1,5 @@ +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/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz new file mode 100644 index 0000000000..1a727ff40c --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/benzene.xyz @@ -0,0 +1,14 @@ +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/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz new file mode 100644 index 0000000000..35326fe81f --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/ethylene.xyz @@ -0,0 +1,8 @@ +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/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp new file mode 100644 index 0000000000..76202ebf30 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/mix_ethylene+benzene.inp @@ -0,0 +1,31 @@ +# +# 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/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt new file mode 100644 index 0000000000..1066f810d7 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt @@ -0,0 +1,58 @@ +# 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/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt new file mode 100644 index 0000000000..2f3b81c186 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt @@ -0,0 +1,51 @@ +# 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/force_field_OPLSAA/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt new file mode 100644 index 0000000000..1450f1dd59 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README.txt @@ -0,0 +1,43 @@ +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 example uses the OPLSAA force-field + However, moltemplate is not limited to OPLSAA. + +1) Create the "system.data", "system.in.init", and "system.in.settings" +files which LAMMPS will read by running: + +moltemplate.sh system.lt + + +2) Run LAMMPS in this order: + +lmp_mpi -i run.in.min # minimize the energy (to avoid atom overlap) before... +lmp_mpi -i run.in.npt # running the simulation at constant pressure +lmp_mpi -i run.in.nvt # running the simulation at constant temperature + +(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) + +---- 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 "loplsaa.lt" file created by step 3) above. The "ch2group.lt", +"ch3group.lt", and "hexadecane.lt" files all refer to "loplsaa.lt", +(as well as the "OPLSAA" force-field object which it defines). Excerpt: + +import "loplsaa.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 examples which come with moltemplate do this.) + + diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..5957289da9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh @@ -0,0 +1,8 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA 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, run this script: + +cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh new file mode 100755 index 0000000000..4871a06495 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh @@ -0,0 +1,21 @@ +# --- Running LAMMPS --- +# +# 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/force_field_OPLSAA/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh new file mode 100755 index 0000000000..15a3a963c8 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh @@ -0,0 +1,34 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + # Optional: + # To check for missing angle,dihedral params run moltemplate this way instead: + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates 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 OPLSAA 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, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_OPLSAA/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt new file mode 100644 index 0000000000..e06bf0caa1 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt @@ -0,0 +1,15 @@ +# -------- WARNING: -------- + +This software is experimental, and the force-fields and equilbration protocols +have not been tested carefully by me. 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molecular subunit. + +# First, load the OPLS force field parameters we will need. +# These 2 files are located in the "force_fields" subdirectory +# of the moltemplate distribution. + +import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field +import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from + # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 + # To use the ordinary OPLSAA force field parameters, + # (instead of the Sui et al. parameters), change the + # atom types below from "@atom:81L","@atom:85LCH2" to + # "@atom:81" and "@atom:85" (defined in "oplsaa.lt") + + + +# Then define "CH2": + + +CH2 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:C $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431 + } + + write('Data Bond List') { + $bond:CH1 $atom:C $atom:H1 + $bond:CH2 $atom:C $atom:H2 + } + + # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt": + # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" + # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" + # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" + # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. + # The "..." in "$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. + +} # 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 = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt new file mode 100644 index 0000000000..95d48d8530 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3group.lt @@ -0,0 +1,84 @@ +# This file contains a definition for the "CH3" molecular subunit. + +# First, load the OPLS force field parameters we will need. +# These 2 files are located in the "force_fields" subdirectory +# of the moltemplate distribution. + +import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field +import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from + # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 + # To use the ordinary OPLSAA force field parameters, + # (instead of the Sui et al. parameters), change the + # atom types below from "@atom:80L","@atom:85LCH3" to + # "@atom:80" and "@atom:85" (defined in "oplsaa.lt") + + + +# Then define "CH3": + + +CH3 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:C $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431 + $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431 -0.631044 0.000000 + } + + write('Data Bond List') { + $bond:CH1 $atom:C $atom:H1 + $bond:CH2 $atom:C $atom:H2 + $bond:CH3 $atom:C $atom:H3 + } + + # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt", + # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" + # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" + # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" + # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. + # The "..." in "$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. + +} # 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 = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt new file mode 100644 index 0000000000..96e9e6b4bf --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt @@ -0,0 +1,79 @@ +# 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/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt new file mode 100644 index 0000000000..4e0cfaec69 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt @@ -0,0 +1,18 @@ +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/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt new file mode 100644 index 0000000000..1b1a28fabc --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt @@ -0,0 +1,87 @@ +# 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/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt new file mode 100644 index 0000000000..38815745c5 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt @@ -0,0 +1,44 @@ +# 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/force_field_OPLSAA/methane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt new file mode 100644 index 0000000000..9114c637a8 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README.txt @@ -0,0 +1,24 @@ +This example demonstrates how to build a simulation containing a box of methane. +(Not a very interesting example.) + +---- Details ---- + +The methane molecules in this example use the OPLSAA force-field. +This means that the database of force-field parameters in "oplsaa.lt" +will be used to generate angles, dihedrals, and impropers. +The "moltemplate_files/methane.lt" file +contains these lines which refer to OPLSAA: + +import "oplsaa.lt" +Methane inherits 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/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..5957289da9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_remove_irrelevant_info.sh @@ -0,0 +1,8 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA 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, run this script: + +cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh new file mode 100755 index 0000000000..c27520076e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# 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/force_field_OPLSAA/methane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh new file mode 100755 index 0000000000..5cd2142a41 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_setup.sh @@ -0,0 +1,34 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + # Optional: + # To check for missing angle,dihedral params run moltemplate this way instead: + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates 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 OPLSAA 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, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_OPLSAA/methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt new file mode 100644 index 0000000000..bb8f0469cf --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/methane.lt @@ -0,0 +1,32 @@ +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/force_field_OPLSAA/methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt new file mode 100644 index 0000000000..7c846cd937 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/moltemplate_files/system.lt @@ -0,0 +1,15 @@ +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/force_field_OPLSAA/methane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt new file mode 100644 index 0000000000..208d4b681f --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.npt @@ -0,0 +1,51 @@ +# 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/force_field_OPLSAA/methane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt new file mode 100644 index 0000000000..a4f382118f --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/methane/run.in.nvt @@ -0,0 +1,42 @@ +# 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/force_field_OPLSAA/waterSPCE+methane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt new file mode 100644 index 0000000000..9c318e6654 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.txt @@ -0,0 +1,30 @@ +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 the database of force-field parameters in "oplsaa.lt" +will be used to generate angles, dihedrals, and impropers. +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/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..5957289da9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_remove_irrelevant_info.sh @@ -0,0 +1,8 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA 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, run this script: + +cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh new file mode 100755 index 0000000000..c27520076e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# 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/force_field_OPLSAA/waterSPCE+methane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh new file mode 100755 index 0000000000..4fc8dda6d5 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh @@ -0,0 +1,29 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + # Moltemplate generates 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 OPLSAA 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, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt new file mode 100644 index 0000000000..bb8f0469cf --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/methane.lt @@ -0,0 +1,32 @@ +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/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt new file mode 100644 index 0000000000..fdf6172a4b --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/spce.lt @@ -0,0 +1,52 @@ +# 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/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt new file mode 100644 index 0000000000..3957d08eb7 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/system.lt @@ -0,0 +1,26 @@ +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/force_field_OPLSAA/waterSPCE+methane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt new file mode 100644 index 0000000000..df9c1f95f2 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt @@ -0,0 +1,52 @@ +# 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/force_field_OPLSAA/waterSPCE+methane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt new file mode 100644 index 0000000000..9652779bb0 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt @@ -0,0 +1,42 @@ +# 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/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt new file mode 100644 index 0000000000..8c00fe07fb --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README.txt @@ -0,0 +1,18 @@ +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/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..049a1eac48 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_remove_irrelevant_info.sh @@ -0,0 +1,9 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA 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, run this script: + +cleanup_moltemplate.sh + diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh new file mode 100755 index 0000000000..1c46d9d416 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_run.sh @@ -0,0 +1,20 @@ +# --- Running LAMMPS --- +# 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/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh new file mode 100755 index 0000000000..ed4ac6f041 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_setup.sh @@ -0,0 +1,34 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + # Optional: + # To check for missing angle,dihedral params run moltemplate this way instead: + # moltemplate.sh -checkff 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 OPLSAA 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, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt new file mode 100644 index 0000000000..9dc50b389e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/TEST_density_estimate.txt @@ -0,0 +1,20 @@ +This system contains 1728 water molecules +(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/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt new file mode 100644 index 0000000000..e7f3d6d843 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/spc.lt @@ -0,0 +1,86 @@ +# 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/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt new file mode 100644 index 0000000000..5dd56c116f --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/moltemplate_files/system.lt @@ -0,0 +1,16 @@ +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/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt new file mode 100644 index 0000000000..642880af2d --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.npt @@ -0,0 +1,52 @@ +# 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/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt new file mode 100644 index 0000000000..9652779bb0 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/waterSPC_using_OPLSAA/run.in.nvt @@ -0,0 +1,42 @@ +# 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/force_field_OPLSUA_united_atom/propane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt new file mode 100644 index 0000000000..f3ccf3b084 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README.txt @@ -0,0 +1,21 @@ +This example was contributed by Yue Chun Chiu (Chinese University of Hong Kong) +(Thanks!) + +This is a simulation of propane using the OPLSUA force-field. +(It uses the OPLSUA force field even though the file names begin with "oplsaa") + +IMPORTANT: This is NOT an all-atom simulation. + OPLSUA is a united-atom force-field. + Hydrogen atoms are not represented explicitly. + The force-field has been adjusted accordingly. + +-------- 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/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..5957289da9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_remove_irrelevant_info.sh @@ -0,0 +1,8 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA 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, run this script: + +cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh new file mode 100755 index 0000000000..c27520076e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# 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/force_field_OPLSUA_united_atom/propane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh new file mode 100755 index 0000000000..38a79dbf19 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_setup.sh @@ -0,0 +1,47 @@ +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + ######################### WEIRD LAMMPS QUIRK:############################### + # The default pair_style used with the OPLSAA forcefield requires that SOME + # atoms have non-zero charge. Unfortunately, in this example none of them do. + # (This does not happen very often.) + # Since you don't need long-range coulombics in this example, LAMMPS will + # print out an error message and tell you to use a more efficient pair_style. + # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the + # shell: + + echo "pair_style hybrid lj/cut 10.0" >> system.in.init + sed 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings > system.in.settings_ + sed 's/kspace_style/#kspace_style/g' system.in.init > system.in.init_ + mv system.in.settings_ system.in.settings + mv system.in.init_ system.in.init + + # This will override the pair_style and pair_coeff commands in the + # system.in.init and system.in.settings files (created by moltemplate): + + # Moltemplate generates 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 OPLSAA 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, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt new file mode 100644 index 0000000000..d147a6d4c4 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/propane.lt @@ -0,0 +1,31 @@ +import "oplsaa.lt" + + +Propane inherits OPLSAA { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:CH3a $mol:. @atom:10 0.0 -0.748 -0.015 0.024 + $atom:CH2 $mol:. @atom:13 0.0 0.558 0.420 -0.278 + $atom:CH3b $mol:. @atom:10 0.0 0.716 1.404 0.137 + } + + write('Data Bond List') { + $bond:CC1 $atom:CH3a $atom:CH2 + $bond:CC2 $atom:CH2 $atom:CH3b + } + + # These atom types are defined in the "oplsaa.lt" file (usually located + # in the "force_fields" subdirectory of the moltemplate distribution). + # @atom:10 "N-Alkane CH3- (UA)" + # @atom:13 "Alkanes -CH2- (UA)" + # + # NOTE: UA means united atom (no explicit hydrogens). + # The first 56 atoms in the "oplsaa.lt" file are united atoms + # + # NOTE: Charges will be assigned by OPLSAA, so we leave them 0.0 here. + # + # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. + # The "." simply means this molecule is not a part of a larger molecule.) + +} diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt new file mode 100644 index 0000000000..6f266aac3d --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/moltemplate_files/system.lt @@ -0,0 +1,37 @@ +import "propane.lt" + +# Periodic boundary conditions: +write_once("Data Boundary") { + 0.0 36.0 xlo xhi + 0.0 36.0 ylo yhi + 0.0 36.0 zlo zhi +} + +# Now add methane molecules: + +propanes = new Propane [6].move(0, 0, 6) + [6].move(0, 6, 0) + [6].move(6, 0, 0) + +propanes[*][*][*].move(2.0, 2.0, 2.0) + + + + + + + +######################### WEIRD LAMMPS QUIRK:############################### +# The default pair_style used with the OPLSAA forcefield requires that SOME +# atoms have non-zero charge. Unfortunately, in this example none of them do. +# (This does not happen very often.) +# Since you don't need long-range coulombics in this example, LAMMPS will +# terminate with an error message and ask you to use a more efficient pair_style +# To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the shell +# +# echo "pair_style hybrid lj/cut 10.0" >> system.in.init +# sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings +# sed -i 's/kspace_style/#kspace_style/g' system.in.init +# +# This will override the pair_style and pair_coeff commands in the +# system.in.init and system.in.settings files (created by moltemplate): diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt new file mode 100644 index 0000000000..c1115f67bb --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.npt @@ -0,0 +1,43 @@ +# 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 -- + +thermo 500 +thermo_style custom step temp etotal press vol +minimize 6.0e-5 1.0e-6 500 400000 + +write_data system_after_min.data + +# -- simulation protocol -- + +reset_timestep 0 +timestep 1.0 +dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz element +velocity all create 200.0 4928459 rot yes mom yes dist gaussian +fix fxnpt all npt temp 200.0 200.0 100.0 iso 1.0 1.0 1000.0 +neigh_modify delay 5 every 1 check yes + +run 100000 + +write_data system_after_npt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt new file mode 100644 index 0000000000..115bfe527f --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSUA_united_atom/propane/run.in.nvt @@ -0,0 +1,39 @@ +# 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" +read_data "system_after_npt.data" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" +include "system.in.charges" + +# ------------------------------- Run Section ------------------------------- + + +# -- simulation protocol -- + +reset_timestep 0 +timestep 2.0 +thermo 500 +thermo_style custom step temp etotal press +dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz element type +dump_modify 1 element "C" "C" +velocity all create 200.0 4928459 rot yes mom yes dist gaussian +fix fxnvt all nvt temp 200.0 200.0 100.0 +neigh_modify delay 5 every 1 check yes + +run 1000000 + +write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt new file mode 100644 index 0000000000..1303acbcac --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README.txt @@ -0,0 +1,54 @@ +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/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh new file mode 100755 index 0000000000..74e00f2510 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_setup.sh @@ -0,0 +1,29 @@ +# 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/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/AlCell_LR.jpg new file mode 100644 index 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zBSv|g(mW7P36m?z4M1Q0dy@6;22Yv3kq6MSjsXCn1iIyOX@iwD1rQhvlf*afIFJZ+ zn3?G;-$Wjpd0y?*5v0ov>GBFa5Ndo@>CN{Dtc8@qD*UQ1mIbM$Y_b?8*JAec_1hY?yY8iBgPM( zA#Fwc?Wiqzg)2=mtTTk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/images/ice_rect8_crystal_3x2x2_LR.jpg new 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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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/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt new file mode 100644 index 0000000000..e1bf2390a0 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt @@ -0,0 +1,52 @@ +# 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/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt new file mode 100644 index 0000000000..d7c610fc0c --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/system.lt @@ -0,0 +1,29 @@ +# 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 + -31.0 31.00 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/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt new file mode 100644 index 0000000000..c825276f5a --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/water_box.lt @@ -0,0 +1,20 @@ +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/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt new file mode 100644 index 0000000000..c7aaecebbc --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt @@ -0,0 +1,54 @@ +# 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/force_field_explicit_parameters/nanotube+water/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt new file mode 100644 index 0000000000..2728a1f5ac --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt @@ -0,0 +1,147 @@ +# 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.) +# +# 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. +# THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED. This simulation may fail. +# (However the "run.in.nvt" example in this directory should work.) +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + +read_data system.data + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings + +# Use "neigh_modify" to turn off calculation of interactions between immobilized +# atoms. (Note: group "cGraphene" was defined in the file "system.insettings") +neigh_modify exclude group Cgraphene Cgraphene + +# ------------------------------- 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 fast +# 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) ---------" + +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 200 # time interval for printing out "thermo" data + + + + + +# ------------------------- NPT --------------------------- + + +# ------ QUESTIONABLE (see below): ------ + +fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off + +# Comment: +# The use of "fix rigid" to immobilize an object is somewhat controversial. +# Feel free to omit it. +# (Neither Trung or Steve Plimpton use fix rigid 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.) + + + +# Thermostat+Barostat +# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction + +fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0 + +# ---------------------------------------- + +# The next two lines recalculate the temperature using +# only the mobile degrees of freedom (ie. water atom velocities): + +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 + +reset_timestep 0 + +timestep 0.25 + +run 100000 + +timestep 0.5 + +run 200000 + +# Hopefully the barostat is no longer oscillating. Increase the timestep and +# also get get rid of "drag 2.0". (A non-zero drag parameter will result in +# unrealistic fluctuations of volume under NPT conditions.) +# drag 2.0 <-- commenting out +# +# Set temp=300K, pressure=0bar, and equilibrate volume only in the z direction +unfix fxMoveStuff +fix fxMoveStuff mobile npt temp 300 300 100 z 0 0 1000.0 dilate mobile +fix_modify fxMoveStuff temp tempMobile + +timestep 0.5 + +run 1000000 + +write_data system_after_npt.data + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also.) + + + + + + + +# ----- Comment: Avoid using fix rigid/npt on large single rigid objects ----- +# +# Use of the following is not recommended: +# +# fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile +# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction) +# +# In my experience, the system becomes unstable when applying "fix rigid/npt" +# to the immobile atoms, while also applying "fix npt" on the solvent atoms. +# (It is probably a bad idea to use two barostats simultaneously.) +# ---------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt new file mode 100644 index 0000000000..86253c45b9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt @@ -0,0 +1,78 @@ +# 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 + +# Use "neigh_modify" to turn off calculation of interactions between immobilized +# atoms. (Note: group "cGraphene" was defined in the file "system.insettings") +neigh_modify exclude group Cgraphene Cgraphene + +# ----------------------------- 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 fast +# 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) ---------" + +dump 1 all custom 1000 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 + + +timestep 2.0 +run 5000000 + +write_data system_after_nvt.data + diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh new file mode 100755 index 0000000000..6f66c68f1a --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh @@ -0,0 +1,33 @@ +# --- 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/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh new file mode 100755 index 0000000000..68cad16a79 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh @@ -0,0 +1,23 @@ +# 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/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg new file mode 100644 index 0000000000000000000000000000000000000000..5261bedc2ce1b6d41ea202b21a1dbd921e2ee6a6 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b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt new file mode 100644 index 0000000000..8d36341253 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt @@ -0,0 +1,67 @@ +# 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/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt new file mode 100644 index 0000000000..019911c19b --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt @@ -0,0 +1,52 @@ +# 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/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt new file mode 100644 index 0000000000..af38795022 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt @@ -0,0 +1,50 @@ +import "spce.lt" # <- This defines the SPCE water molecule. This file is + # located in the "force_fields" subdirectory + # distributed with moltemplate + +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/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt new file mode 100644 index 0000000000..9bd2f15f46 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt @@ -0,0 +1,48 @@ +# 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/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt new file mode 100644 index 0000000000..fb0642332f --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt @@ -0,0 +1,58 @@ +# 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/3bodyWater+hydrocarbons_MW+TraPPE/README.txt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README.txt new file mode 100644 index 0000000000..6b8cc5a172 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README.txt @@ -0,0 +1,30 @@ +This example was intended to demonstrate the flexibility of LAMMPS and +moltemplate. + +This is a relatively complex example containing two different types of +coarse-grained (united-atom) molecules. This simulation uses the 3-body +(non-pairwise-additive) coarse-grained "mW" water model: +Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016 +Simulations using the "mW" water model can be several orders of magnitude +faster than simulations using simple all-atom models such as SPCE or TIP3P. + +The united-atom TraPPE force field was used for the cyclododecane molecules. + +Any force-field available in LAMMPS can be used with moltemplate. New force-fields are added by end users regularly. For a current list, see: +http://lammps.sandia.gov/doc/Section_commands.html#pair-style-potentials + +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 + + +-------- REQUIREMENTS: --------- + This example requires the "MANYBODY" package. + 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 diff --git a/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh new file mode 100755 index 0000000000..c2e6bae3ba --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_run.sh @@ -0,0 +1,31 @@ +# --- 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/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh new file mode 100755 index 0000000000..55d633894e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_setup.sh @@ -0,0 +1,30 @@ + + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh -a "@atom:WatMW/mW 1" system.lt + + # Each atom type (eg "mW") must be assigned to an integer (because LAMMPS + # does not understand descriptive names). Normally LAMMPS does not care what + # these numbers are, however many-body force-fields (used in this example) + # are an exception. Here we just want to make sure that the "mW" atom + # type is assigned to number "1" so we use -a "@atom:WatMW/mW 1" + # (The full-name of the atom is "WatMW/mW", not "mW", because it is part + # of the "WatMW" molecule-object. See "watmw.lt" for details.) + + + # 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/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/3bodyWater+hydrocarbons_MW+TraPPE/images/cyclododecane+watMW_t=0ps_LR.jpg new 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/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt new file mode 100644 index 0000000000..00a4ed7e7c --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/DOPC.lt @@ -0,0 +1,39 @@ +import "martini.lt" #(This file is located in moltemplate/force_fields/) + +DOPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.596 0.518 2.453 + $atom:PO4 $mol:. @atom:Qa -1.0 0.413 0.591 2.167 + $atom:GL1 $mol:. @atom:Na 0.0 0.525 0.626 1.829 + $atom:GL2 $mol:. @atom:Na 0.0 0.749 0.434 1.795 + $atom:C1A $mol:. @atom:C1 0.0 0.428 0.686 1.448 + $atom:D2A $mol:. @atom:C3 0.0 0.395 0.491 1.197 + $atom:C3A $mol:. @atom:C1 0.0 0.389 0.575 0.899 + $atom:C4A $mol:. @atom:C1 0.0 0.423 0.497 0.555 + $atom:C1B $mol:. @atom:C1 0.0 0.944 0.505 1.503 + $atom:D2B $mol:. @atom:C3 0.0 0.906 0.476 1.192 + $atom:C3B $mol:. @atom:C1 0.0 0.899 0.567 0.905 + $atom:C4B $mol:. @atom:C1 0.0 0.921 0.637 0.557 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:D2B + $bond:b12 $atom:D2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } +} +DOPC.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DOPC.move(-6.32333,-5.5025,-3.2) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt new file mode 100644 index 0000000000..4e16407821 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/system.lt @@ -0,0 +1,21 @@ +import "martini.lt" #(This file is located in moltemplate/force_fields/) +import "water.lt" +import "DOPC.lt" + +lipids = new DOPC [12].move(8.333, 0, 0) + [12].move(0, 8.333, 0) + [2].rot(180, 1, 0, 0) + +waters = new MW [24].move(4.1667, 0, 0) + [24].move(0, 4.1667, 0) + [10].move(0, 0, 4.54) + +# Move the waters upwards so that they don't overlap with the lipids. + +waters[*][*][*].move(0, 0, 28.5) + +write_once("Data Boundary") { + 0.0 100 xlo xhi + 0.0 100 ylo yhi + -50 50 zlo zhi +} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt new file mode 100644 index 0000000000..6513d83413 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/moltemplate_files/water.lt @@ -0,0 +1,10 @@ +import "martini.lt" + +#water molecules in MARTINI contain only one particle + +MW inherits MARTINI { + #AtomID MolID AtomType Charge x y z + write("Data Atoms") { + $atom $mol @atom:P4 0 0 0 0 + } +} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min new file mode 100644 index 0000000000..360ded2373 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.min @@ -0,0 +1,30 @@ +# 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 ------------------------------- + +# -- simulation protocol -- + +thermo 5 +thermo_style custom step temp pe etotal epair ebond eangle +dump 1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz +min_style sd +min_modify dmax 0.1 +minimize 1.0e-4 1.0e-6 100000 400000 + +write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt new file mode 100644 index 0000000000..0967272ffe --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.npt @@ -0,0 +1,80 @@ +# 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 minimize the coordinates using by running lammps witn +# run.in.min +# + +# ------------------------------- Initialization 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 ------------------------------- + +# -- simulation protocol -- + +print "---------------------------------------------------------------------------" +print "I often use Langevin dynamics initially at high temperatures and small" +print "timesteps to relax the system. It seems more stable than Nose-Hoover." +print "(This is probably not necessary.)" +print "---------------------------------------------------------------------------" + +#(first, a short run at NVT conditions, to randomize the waters) + +fix fxlan all langevin 450.0 450.0 100 12345 # temp: 450 K +fix fxnve all nve +thermo 100 +thermo_style custom step temp pe press vol etotal epair ebond eangle +dump dmNPTall all custom 5000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz + +timestep 1.0 # (safer to use a small timestep initially) +run 1000 +timestep 3.0 +run 1000 +timestep 10.0 +run 1000 +timestep 30.0 # (40.0 should be possible for lipid systems) +run 20000 + +unfix fxnve +fix fxnph all nph aniso 200.0 200.0 1000.0 couple xy drag 1.0 #pressure:200barr +timestep 1.0 # (safer to use a small timestep initially) +run 1000 +timestep 3.0 +run 1000 +timestep 10.0 +run 1000 +timestep 30.0 # (40.0 should be possible for lipid systems) +run 100000 + +unfix fxlan +unfix fxnph +undump dmNPTall + +print "---------------------------------------------------------------------------" +print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" +print "---------------------------------------------------------------------------" + +velocity all zero linear # <- eliminate drift due to non-zero total momentum + #fix 1 all momentum 1000 linear 1 1 1 # also works + +# temperature: 300 K, pressure: 1 barr +fix fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy +thermo 100 +#thermo_modify flush yes +dump dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz + +run 100000 + +write_data system_after_npt.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt new file mode 100644 index 0000000000..4653fefe67 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/run.in.nvt @@ -0,0 +1,48 @@ +# 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 minimize the coordinates using by running lammps witn +# run.in.min +# 3) 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 simulation + +#read_data "system.data" +#read_data "system_after_min.data" +read_data "system_after_npt.data" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + +velocity all zero linear # <- eliminate drift due to non-zero total momentum + #fix 1 all momentum 1000 linear 1 1 1 # also works + +timestep 30.0 # (40.0 should be possible for lipid systems) +dump 1 all custom 20000 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 100 +thermo_style custom step temp pe etotal epair ebond eangle +#thermo_modify flush yes + +run 10000000 + +write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt new file mode 100644 index 0000000000..46e8bd572e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLA.lt @@ -0,0 +1,67 @@ +import "martini.lt" + +BOLA inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + # (guessing the coordinates, and scaling them manually) + write('Data Atoms') { + $atom:NC1 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 + $atom:PO1 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 + $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 + $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 + $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 + $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 + $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 + $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 + $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 + $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 + $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 + $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 + $atom:NC2 $mol:. @atom:Q0 1.0 1.000000 0.000000 6.000000 + $atom:PO2 $mol:. @atom:Qa -1.0 1.000000 0.000000 5.000000 + $atom:GL3 $mol:. @atom:Na 0.0 1.000000 0.000000 4.000000 + $atom:GL4 $mol:. @atom:Na 0.0 1.000000 1.000000 4.000000 + $atom:C1C $mol:. @atom:C1 0.0 1.000000 -1.000000 4.000000 + $atom:C2C $mol:. @atom:C1 0.0 1.000000 -1.000000 3.000000 + $atom:C3C $mol:. @atom:C1 0.0 1.000000 -1.000000 2.000000 + $atom:C4C $mol:. @atom:C1 0.0 1.000000 -1.000000 1.000000 + $atom:C1D $mol:. @atom:C1 0.0 1.000000 1.000000 3.000000 + $atom:C2D $mol:. @atom:C1 0.0 1.000000 1.000000 2.000000 + $atom:C3D $mol:. @atom:C1 0.0 1.000000 1.000000 1.000000 + $atom:C4D $mol:. @atom:C1 0.0 1.000000 1.000000 0.000000 + + } + + write('Data Bond List') { + $bond:b1 $atom:NC1 $atom:PO1 + $bond:b2 $atom:PO1 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b7 $atom:C3A $atom:C4A + $bond:b8 $atom:GL2 $atom:C1B + $bond:b9 $atom:C1B $atom:C2B + $bond:b10 $atom:C2B $atom:C3B + $bond:b11 $atom:C3B $atom:C4B + $bond:b12 $atom:NC2 $atom:PO2 + $bond:b13 $atom:PO2 $atom:GL3 + $bond:b14 $atom:GL3 $atom:GL4 + $bond:b15 $atom:GL3 $atom:C1C + $bond:b16 $atom:C1C $atom:C2C + $bond:b17 $atom:C2C $atom:C3C + $bond:b18 $atom:C3C $atom:C4C + $bond:b19 $atom:GL4 $atom:C1D + $bond:b20 $atom:C1D $atom:C2D + $bond:b21 $atom:C2D $atom:C3D + $bond:b22 $atom:C3D $atom:C4D + $bond:b23 $atom:C4A $atom:C4C + $bond:b24 $atom:C4B $atom:C4D + } + +} +BOLA.scale(4.7) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +BOLA.move(-5,-0.833333,2.35).rot(-45.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt new file mode 100644 index 0000000000..8d4fbc3ac7 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/BOLB.lt @@ -0,0 +1,66 @@ +import "martini.lt" + +BOLB inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + # (guessing the coordinates, and scaling them manually) + write('Data Atoms') { + $atom:NC1 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 + $atom:PO1 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 + $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 + $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 + $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 + $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 + $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 + $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 + $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 + $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 + $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 + $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 + $atom:NC2 $mol:. @atom:Q0 1.0 1.000000 0.000000 6.000000 + $atom:PO2 $mol:. @atom:Qa -1.0 1.000000 0.000000 5.000000 + $atom:GL3 $mol:. @atom:Na 0.0 1.000000 0.000000 4.000000 + $atom:GL4 $mol:. @atom:Na 0.0 1.000000 1.000000 4.000000 + $atom:C1C $mol:. @atom:C1 0.0 1.000000 -1.000000 4.000000 + $atom:C2C $mol:. @atom:C1 0.0 1.000000 -1.000000 3.000000 + $atom:C3C $mol:. @atom:C1 0.0 1.000000 -1.000000 2.000000 + $atom:C4C $mol:. @atom:C1 0.0 1.000000 -1.000000 1.000000 + $atom:C1D $mol:. @atom:C1 0.0 1.000000 1.000000 3.000000 + $atom:C2D $mol:. @atom:C1 0.0 1.000000 1.000000 2.000000 + $atom:C3D $mol:. @atom:C1 0.0 1.000000 1.000000 1.000000 + $atom:C4D $mol:. @atom:C1 0.0 1.000000 1.000000 0.000000 + + } + + write('Data Bond List') { + $bond:b1 $atom:NC1 $atom:PO1 + $bond:b2 $atom:PO1 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b7 $atom:C3A $atom:C4A + $bond:b8 $atom:GL2 $atom:C1B + $bond:b9 $atom:C1B $atom:C2B + $bond:b10 $atom:C2B $atom:C3B + $bond:b11 $atom:C3B $atom:C4B + $bond:b12 $atom:NC2 $atom:PO2 + $bond:b13 $atom:PO2 $atom:GL3 + $bond:b14 $atom:GL3 $atom:GL4 + $bond:b15 $atom:GL3 $atom:C1C + $bond:b16 $atom:C1C $atom:C2C + $bond:b17 $atom:C2C $atom:C3C + $bond:b18 $atom:C3C $atom:C4C + $bond:b19 $atom:GL4 $atom:C1D + $bond:b20 $atom:C1D $atom:C2D + $bond:b21 $atom:C2D $atom:C3D + $bond:b22 $atom:C3D $atom:C4D + $bond:b23 $atom:C4A $atom:C4C + } + +} +BOLB.scale(4.7) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +BOLB.move(-2.35,-0.391667,2.35).rot(-45.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt new file mode 100644 index 0000000000..d5f7370756 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DAPC.lt @@ -0,0 +1,44 @@ +import "martini.lt" + +DAPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.566 0.559 2.614 + $atom:PO4 $mol:. @atom:Qa -1.0 0.464 0.444 2.297 + $atom:GL1 $mol:. @atom:Na 0.0 0.486 0.539 1.967 + $atom:GL2 $mol:. @atom:Na 0.0 0.766 0.678 1.938 + $atom:D1A $mol:. @atom:C4 0.0 0.360 0.508 1.627 + $atom:D2A $mol:. @atom:C4 0.0 0.446 0.509 1.339 + $atom:D3A $mol:. @atom:C4 0.0 0.422 0.485 1.047 + $atom:D4A $mol:. @atom:C4 0.0 0.474 0.570 0.752 + $atom:C5A $mol:. @atom:C1 0.0 0.390 0.478 0.404 + $atom:D1B $mol:. @atom:C4 0.0 0.917 0.470 1.666 + $atom:D2B $mol:. @atom:C4 0.0 0.937 0.498 1.346 + $atom:D3B $mol:. @atom:C4 0.0 0.920 0.584 1.055 + $atom:D4B $mol:. @atom:C4 0.0 0.975 0.647 0.749 + $atom:C5B $mol:. @atom:C1 0.0 0.898 0.557 0.399 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:D1A + $bond:b5 $atom:D1A $atom:D2A + $bond:b6 $atom:D2A $atom:D3A + $bond:b7 $atom:D3A $atom:D4A + $bond:b8 $atom:D4A $atom:C5A + $bond:b9 $atom:GL2 $atom:D1B + $bond:b10 $atom:D1B $atom:D2B + $bond:b11 $atom:D2B $atom:D3B + $bond:b12 $atom:D3B $atom:D4B + $bond:b13 $atom:D4B $atom:C5B + } + +} +DAPC.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DAPC.move(-6.44357,-5.37571,-1.64) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt new file mode 100644 index 0000000000..75b77b17e8 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPC.lt @@ -0,0 +1,32 @@ +import "martini.lt" + +DHPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 + $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 + $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 + $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 + $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 + $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 + $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 + $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:GL2 $atom:C1B + $bond:b7 $atom:C1B $atom:C2B + } + +} +DHPC.scale(4.7) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DHPC.move(-0,-0.5875,-7.65).rot(-30.0,0,0,1) \ No newline at end of file diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt new file mode 100644 index 0000000000..a27af13a44 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DHPE.lt @@ -0,0 +1,33 @@ +import "martini.lt" + +DHPE inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + # (guessing the coordinates, and scaling them manually) + write('Data Atoms') { + $atom:NH3 $mol:. @atom:Qd 1.0 0.000000 0.000000 6.000000 + $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 + $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 + $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 + $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 + $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 + $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 + $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 + } + + write('Data Bond List') { + $bond:b1 $atom:NH3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:GL2 $atom:C1B + $bond:b7 $atom:C1B $atom:C2B + } + +} +DHPE.scale(4.7) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DHPE.move(-0,-0.5875,-7.15).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt new file mode 100644 index 0000000000..be3f261416 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPC.lt @@ -0,0 +1,36 @@ +import "martini.lt" + +DLPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.556 0.486 2.340 + $atom:PO4 $mol:. @atom:Qa -1.0 0.522 0.626 2.022 + $atom:GL1 $mol:. @atom:Na 0.0 0.484 0.520 1.678 + $atom:GL2 $mol:. @atom:Na 0.0 0.793 0.572 1.640 + $atom:C1A $mol:. @atom:C1 0.0 0.415 0.488 1.322 + $atom:C2A $mol:. @atom:C1 0.0 0.388 0.510 1.025 + $atom:C3A $mol:. @atom:C1 0.0 0.395 0.529 0.684 + $atom:C1B $mol:. @atom:C1 0.0 0.959 0.570 1.354 + $atom:C2B $mol:. @atom:C1 0.0 0.885 0.638 1.043 + $atom:C3B $mol:. @atom:C1 0.0 0.911 0.531 0.691 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b9 $atom:GL2 $atom:C1B + $bond:b10 $atom:C1B $atom:C2B + $bond:b11 $atom:C2B $atom:C3B + } + +} +DLPC.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DLPC.move(-6.308,-5.47,-4.49) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt new file mode 100644 index 0000000000..08ce4b1d64 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DLPE.lt @@ -0,0 +1,36 @@ +import "martini.lt" + +DLPE inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NH3 $mol:. @atom:Qd 1.0 0.523 0.508 2.312 + $atom:PO4 $mol:. @atom:Qa -1.0 0.457 0.463 2.011 + $atom:GL1 $mol:. @atom:Na 0.0 0.535 0.471 1.678 + $atom:GL2 $mol:. @atom:Na 0.0 0.755 0.669 1.650 + $atom:C1A $mol:. @atom:C1 0.0 0.393 0.605 1.310 + $atom:C2A $mol:. @atom:C1 0.0 0.413 0.565 1.032 + $atom:C3A $mol:. @atom:C1 0.0 0.436 0.548 0.704 + $atom:C1B $mol:. @atom:C1 0.0 0.933 0.534 1.346 + $atom:C2B $mol:. @atom:C1 0.0 0.917 0.629 1.043 + $atom:C3B $mol:. @atom:C1 0.0 0.945 0.494 0.714 + } + + write('Data Bond List') { + $bond:b1 $atom:NH3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b9 $atom:GL2 $atom:C1B + $bond:b10 $atom:C1B $atom:C2B + $bond:b11 $atom:C2B $atom:C3B + } + +} +DLPE.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DLPE.move(-6.307,-5.486,-4.69) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt new file mode 100644 index 0000000000..fdc5af63c1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPC.lt @@ -0,0 +1,39 @@ +import "martini.lt" + +DOPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.596 0.518 2.453 + $atom:PO4 $mol:. @atom:Qa -1.0 0.413 0.591 2.167 + $atom:GL1 $mol:. @atom:Na 0.0 0.525 0.626 1.829 + $atom:GL2 $mol:. @atom:Na 0.0 0.749 0.434 1.795 + $atom:C1A $mol:. @atom:C1 0.0 0.428 0.686 1.448 + $atom:D2A $mol:. @atom:C3 0.0 0.395 0.491 1.197 + $atom:C3A $mol:. @atom:C1 0.0 0.389 0.575 0.899 + $atom:C4A $mol:. @atom:C1 0.0 0.423 0.497 0.555 + $atom:C1B $mol:. @atom:C1 0.0 0.944 0.505 1.503 + $atom:D2B $mol:. @atom:C3 0.0 0.906 0.476 1.192 + $atom:C3B $mol:. @atom:C1 0.0 0.899 0.567 0.905 + $atom:C4B $mol:. @atom:C1 0.0 0.921 0.637 0.557 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:D2B + $bond:b12 $atom:D2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } +} +DOPC.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DOPC.move(-6.32333,-5.5025,-3.2) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt new file mode 100644 index 0000000000..1c30e3271c --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPE.lt @@ -0,0 +1,36 @@ +import "martini.lt" + +DOPE inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NH3 $mol:. @atom:Qd 1.0 0.551 0.470 2.458 + $atom:PO4 $mol:. @atom:Qa -1.0 0.546 0.626 2.182 + $atom:GL1 $mol:. @atom:Na 0.0 0.528 0.592 1.831 + $atom:GL2 $mol:. @atom:Na 0.0 0.808 0.524 1.774 + $atom:C1A $mol:. @atom:C1 0.0 0.397 0.568 1.465 + $atom:D2A $mol:. @atom:C3 0.0 0.436 0.417 1.187 + $atom:C3A $mol:. @atom:C1 0.0 0.438 0.544 0.903 + $atom:C4A $mol:. @atom:C1 0.0 0.452 0.543 0.554 + $atom:C1B $mol:. @atom:C1 0.0 0.955 0.563 1.486 + $atom:D2B $mol:. @atom:C3 0.0 0.889 0.663 1.193 + $atom:C3B $mol:. @atom:C1 0.0 0.951 0.528 0.911 + $atom:C4B $mol:. @atom:C1 0.0 0.963 0.530 0.556 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:D2B + $bond:b12 $atom:D2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +DOPE.scale(10) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt new file mode 100644 index 0000000000..bee0ae972b --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPG.lt @@ -0,0 +1,40 @@ +import "martini.lt" + +DOPG inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:GL0 $mol:. @atom:P4 0.0 0.510 0.547 2.484 + $atom:PO4 $mol:. @atom:Qa -1.0 0.557 0.450 2.156 + $atom:GL1 $mol:. @atom:Na 0.0 0.475 0.603 1.834 + $atom:GL2 $mol:. @atom:Na 0.0 0.774 0.662 1.768 + $atom:C1A $mol:. @atom:C1 0.0 0.337 0.509 1.478 + $atom:D2A $mol:. @atom:C3 0.0 0.482 0.634 1.190 + $atom:C3A $mol:. @atom:C1 0.0 0.401 0.486 0.902 + $atom:C4A $mol:. @atom:C1 0.0 0.468 0.569 0.543 + $atom:C1B $mol:. @atom:C1 0.0 0.893 0.507 1.499 + $atom:D2B $mol:. @atom:C3 0.0 0.985 0.539 1.202 + $atom:C3B $mol:. @atom:C1 0.0 0.905 0.527 0.896 + $atom:C4B $mol:. @atom:C1 0.0 0.980 0.627 0.549 + } + + write('Data Bond List') { + $bond:b1 $atom:GL0 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:D2B + $bond:b12 $atom:D2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +DOPG.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DOPG.move(-6.4725,-5.55,-3.08) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt new file mode 100644 index 0000000000..9230037369 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DOPS.lt @@ -0,0 +1,40 @@ +import "martini.lt" + +DOPS inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:CNO $mol:. @atom:P5 0.0 0.529 0.555 2.503 + $atom:PO4 $mol:. @atom:Qa -1.0 0.488 0.431 2.145 + $atom:GL1 $mol:. @atom:Na 0.0 0.540 0.568 1.828 + $atom:GL2 $mol:. @atom:Na 0.0 0.855 0.628 1.813 + $atom:C1A $mol:. @atom:C1 0.0 0.411 0.565 1.495 + $atom:D2A $mol:. @atom:C3 0.0 0.370 0.690 1.155 + $atom:C3A $mol:. @atom:C1 0.0 0.451 0.410 0.923 + $atom:C4A $mol:. @atom:C1 0.0 0.477 0.460 0.523 + $atom:C1B $mol:. @atom:C1 0.0 0.951 0.445 1.499 + $atom:D2B $mol:. @atom:C3 0.0 0.858 0.501 1.182 + $atom:C3B $mol:. @atom:C1 0.0 0.905 0.701 0.911 + $atom:C4B $mol:. @atom:C1 0.0 0.960 0.639 0.524 + } + + write('Data Bond List') { + $bond:b1 $atom:CNO $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:D2B + $bond:b12 $atom:D2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +DOPS.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DOPS.move(-6.49583,-5.49417,-2.88) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt new file mode 100644 index 0000000000..0f7641dd5e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPC.lt @@ -0,0 +1,40 @@ +import "martini.lt" + +DPPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.485 0.515 2.472 + $atom:PO4 $mol:. @atom:Qa -1.0 0.589 0.568 2.201 + $atom:GL1 $mol:. @atom:Na 0.0 0.509 0.536 1.838 + $atom:GL2 $mol:. @atom:Na 0.0 0.772 0.531 1.760 + $atom:C1A $mol:. @atom:C1 0.0 0.396 0.476 1.453 + $atom:C2A $mol:. @atom:C1 0.0 0.446 0.522 1.174 + $atom:C3A $mol:. @atom:C1 0.0 0.421 0.596 0.897 + $atom:C4A $mol:. @atom:C1 0.0 0.434 0.607 0.553 + $atom:C1B $mol:. @atom:C1 0.0 0.922 0.644 1.490 + $atom:C2B $mol:. @atom:C1 0.0 0.943 0.481 1.201 + $atom:C3B $mol:. @atom:C1 0.0 0.926 0.607 0.904 + $atom:C4B $mol:. @atom:C1 0.0 0.936 0.514 0.557 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:C2B + $bond:b12 $atom:C2B $atom:C3B + $bond:b12 $atom:C3B $atom:C4B + } + +} +DPPC.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DPPC.move(-6.4825,-5.4975,-3.18) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt new file mode 100644 index 0000000000..ee31133566 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DPPE.lt @@ -0,0 +1,40 @@ +import "martini.lt" + +DPPE inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NH3 $mol:. @atom:Qd 1.0 0.661 0.516 2.470 + $atom:PO4 $mol:. @atom:Qa -1.0 0.366 0.541 2.169 + $atom:GL1 $mol:. @atom:Na 0.0 0.474 0.578 1.822 + $atom:GL2 $mol:. @atom:Na 0.0 0.782 0.642 1.834 + $atom:C1A $mol:. @atom:C1 0.0 0.359 0.556 1.498 + $atom:C2A $mol:. @atom:C1 0.0 0.419 0.532 1.179 + $atom:C3A $mol:. @atom:C1 0.0 0.471 0.476 0.877 + $atom:C4A $mol:. @atom:C1 0.0 0.461 0.629 0.523 + $atom:C1B $mol:. @atom:C1 0.0 0.916 0.482 1.520 + $atom:C2B $mol:. @atom:C1 0.0 0.911 0.555 1.202 + $atom:C3B $mol:. @atom:C1 0.0 0.977 0.547 0.890 + $atom:C4B $mol:. @atom:C1 0.0 0.953 0.463 0.517 + } + + write('Data Bond List') { + $bond:b1 $atom:NH3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:C2B + $bond:b12 $atom:C2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +DPPE.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DPPE.move(-6.45833,-5.43083,-2.82) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt new file mode 100644 index 0000000000..d68a266506 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPC.lt @@ -0,0 +1,45 @@ +import "martini.lt" + +DSPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + # (guessing the coordinates, and scaling them manually) + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 + $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 + $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 + $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 + $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 + $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 + $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 + $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 + $atom:C5A $mol:. @atom:C1 0.0 0.000000 -1.000000 0.000000 + $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 + $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 + $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 + $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 + $atom:C5B $mol:. @atom:C1 0.0 0.000000 1.000000 -1.000000 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:C4A $atom:C5A + $bond:b11 $atom:GL2 $atom:C1B + $bond:b12 $atom:C1B $atom:C2B + $bond:b13 $atom:C2B $atom:C3B + $bond:b14 $atom:C3B $atom:C4B + $bond:b15 $atom:C4B $atom:C5B + } + +} +DSPC.scale(4.7) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DSPC.move(-0,-0.335714,7.05).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt new file mode 100644 index 0000000000..2e10ed6629 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DSPE.lt @@ -0,0 +1,40 @@ +import "martini.lt" + +DSPE inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NH3 $mol:. @atom:Qd 1.0 0.000000 0.000000 6.000000 + $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 + $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 + $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 + $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 + $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 + $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 + $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 + $atom:C5A $mol:. @atom:C1 0.0 0.000000 -1.000000 0.000000 + $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 + $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 + $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 + $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 + $atom:C5B $mol:. @atom:C1 0.0 0.000000 1.000000 -1.000000 + } + + write('Data Bond List') { + $bond:b1 $atom:NH3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:C4A $atom:C5A + $bond:b11 $atom:GL2 $atom:C1B + $bond:b12 $atom:C1B $atom:C2B + $bond:b13 $atom:C2B $atom:C3B + $bond:b14 $atom:C3B $atom:C4B + $bond:b15 $atom:C4B $atom:C5B + } + +} +DSPE.scale(4.7) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt new file mode 100644 index 0000000000..89144c3d23 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/DUPC.lt @@ -0,0 +1,41 @@ +import "martini.lt" + +DUPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + # (guessing the coordinates, and scaling them manually) + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 + $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 + $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 + $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 + $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 + $atom:E2A $mol:. @atom:C41 0.0 0.000000 -1.000000 3.000000 + $atom:D3A $mol:. @atom:C4 0.0 0.000000 -1.000000 2.000000 + $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 + $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 + $atom:F2B $mol:. @atom:C42 0.0 0.000000 1.000000 2.000000 + $atom:D3B $mol:. @atom:C4 0.0 0.000000 1.000000 1.000000 + $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:E2A + $bond:b6 $atom:E2A $atom:D3A + $bond:b9 $atom:D3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:F2B + $bond:b12 $atom:F2B $atom:D3B + $bond:b13 $atom:D3B $atom:C4B + } + +} +DUPC.scale(4.7) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +DUPC.move(-0,-0.391667,2.35) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt new file mode 100644 index 0000000000..2fef27f876 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPC.lt @@ -0,0 +1,40 @@ +import "martini.lt" + +POPC inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.561 0.534 2.457 + $atom:PO4 $mol:. @atom:Qa -1.0 0.435 0.553 2.166 + $atom:GL1 $mol:. @atom:Na 0.0 0.478 0.512 1.813 + $atom:GL2 $mol:. @atom:Na 0.0 0.778 0.470 1.805 + $atom:C1A $mol:. @atom:C1 0.0 0.415 0.469 1.422 + $atom:D2A $mol:. @atom:C3 0.0 0.451 0.703 1.201 + $atom:C3A $mol:. @atom:C1 0.0 0.412 0.577 0.903 + $atom:C4A $mol:. @atom:C1 0.0 0.415 0.606 0.559 + $atom:C1B $mol:. @atom:C1 0.0 0.938 0.611 1.512 + $atom:C2B $mol:. @atom:C1 0.0 0.919 0.457 1.196 + $atom:C3B $mol:. @atom:C1 0.0 0.924 0.591 0.907 + $atom:C4B $mol:. @atom:C1 0.0 0.927 0.557 0.559 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:C2B + $bond:b12 $atom:C2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +POPC.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +POPC.move(-6.3775,-5.53333,-3.24) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt new file mode 100644 index 0000000000..4781cbf04a --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPE.lt @@ -0,0 +1,36 @@ +import "martini.lt" + +POPE inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:NH3 $mol:. @atom:Qd 1.0 0.641 0.577 2.464 + $atom:PO4 $mol:. @atom:Qa -1.0 0.418 0.543 2.154 + $atom:GL1 $mol:. @atom:Na 0.0 0.500 0.593 1.818 + $atom:GL2 $mol:. @atom:Na 0.0 0.804 0.535 1.822 + $atom:C1A $mol:. @atom:C1 0.0 0.377 0.595 1.479 + $atom:D2A $mol:. @atom:C3 0.0 0.495 0.498 1.182 + $atom:C3A $mol:. @atom:C1 0.0 0.418 0.660 0.899 + $atom:C4A $mol:. @atom:C1 0.0 0.448 0.518 0.542 + $atom:C1B $mol:. @atom:C1 0.0 0.925 0.442 1.498 + $atom:C2B $mol:. @atom:C1 0.0 0.985 0.564 1.204 + $atom:C3B $mol:. @atom:C1 0.0 0.907 0.473 0.900 + $atom:C4B $mol:. @atom:C1 0.0 0.968 0.530 0.537 + } + + write('Data Bond List') { + $bond:b1 $atom:NH3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:C2B + $bond:b12 $atom:C2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +POPE.scale(10) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt new file mode 100644 index 0000000000..a6f47af165 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPG.lt @@ -0,0 +1,40 @@ +import "martini.lt" + +POPG inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:GL0 $mol:. @atom:P4 0.0 0.601 0.560 2.480 + $atom:PO4 $mol:. @atom:Qa -1.0 0.501 0.608 2.161 + $atom:GL1 $mol:. @atom:Na 0.0 0.534 0.516 1.827 + $atom:GL2 $mol:. @atom:Na 0.0 0.813 0.629 1.783 + $atom:C1A $mol:. @atom:C1 0.0 0.381 0.522 1.477 + $atom:D2A $mol:. @atom:C3 0.0 0.502 0.645 1.187 + $atom:C3A $mol:. @atom:C1 0.0 0.442 0.489 0.901 + $atom:C4A $mol:. @atom:C1 0.0 0.397 0.635 0.555 + $atom:C1B $mol:. @atom:C1 0.0 0.948 0.614 1.482 + $atom:C2B $mol:. @atom:C1 0.0 0.968 0.454 1.207 + $atom:C3B $mol:. @atom:C1 0.0 0.958 0.520 0.898 + $atom:C4B $mol:. @atom:C1 0.0 0.896 0.515 0.542 + } + + write('Data Bond List') { + $bond:b1 $atom:GL0 $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:C2B + $bond:b12 $atom:C2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +POPG.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +POPG.move(-6.6175,-5.58917,-3.07) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt new file mode 100644 index 0000000000..158f19db80 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/POPS.lt @@ -0,0 +1,40 @@ +import "martini.lt" + +POPS inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + write('Data Atoms') { + $atom:CNO $mol:. @atom:P5 0.0 0.612 0.590 2.506 + $atom:PO4 $mol:. @atom:Qa -1.0 0.497 0.582 2.177 + $atom:GL1 $mol:. @atom:Na 0.0 0.517 0.589 1.823 + $atom:GL2 $mol:. @atom:Na 0.0 0.843 0.573 1.782 + $atom:C1A $mol:. @atom:C1 0.0 0.383 0.633 1.484 + $atom:D2A $mol:. @atom:C3 0.0 0.419 0.429 1.206 + $atom:C3A $mol:. @atom:C1 0.0 0.440 0.530 0.892 + $atom:C4A $mol:. @atom:C1 0.0 0.441 0.611 0.527 + $atom:C1B $mol:. @atom:C1 0.0 0.937 0.511 1.490 + $atom:C2B $mol:. @atom:C1 0.0 0.917 0.474 1.186 + $atom:C3B $mol:. @atom:C1 0.0 0.938 0.627 0.897 + $atom:C4B $mol:. @atom:C1 0.0 0.947 0.502 0.530 + } + + write('Data Bond List') { + $bond:b1 $atom:CNO $atom:PO4 + $bond:b2 $atom:PO4 $atom:GL1 + $bond:b3 $atom:GL1 $atom:GL2 + $bond:b4 $atom:GL1 $atom:C1A + $bond:b5 $atom:C1A $atom:D2A + $bond:b6 $atom:D2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:GL2 $atom:C1B + $bond:b11 $atom:C1B $atom:C2B + $bond:b12 $atom:C2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +POPS.scale(10) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +POPS.move(-6.57583,-5.5425,-2.92) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt new file mode 100644 index 0000000000..09a5ff8781 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/PPCS.lt @@ -0,0 +1,41 @@ +import "martini.lt" + +PPCS inherits MARTINI { + + # atomID molID atomTyle charge X Y Z + # (guessing the coordinates, and scaling them manually) + write('Data Atoms') { + $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 + $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 + $atom:CNO $mol:. @atom:P5 0.0 0.000000 0.000000 4.000000 + $atom:CN1 $mol:. @atom:P1 0.0 0.000000 1.000000 4.000000 + $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 + $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 + $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 + $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 + $atom:D1B $mol:. @atom:C3 0.0 0.000000 1.000000 3.000000 + $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 + $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 + $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 + } + + write('Data Bond List') { + $bond:b1 $atom:NC3 $atom:PO4 + $bond:b2 $atom:PO4 $atom:CNO + $bond:b3 $atom:CNO $atom:CN1 + $bond:b4 $atom:CNO $atom:C1A + $bond:b5 $atom:C1A $atom:C2A + $bond:b6 $atom:C2A $atom:C3A + $bond:b9 $atom:C3A $atom:C4A + $bond:b10 $atom:CN1 $atom:D1B + $bond:b11 $atom:D1B $atom:C2B + $bond:b12 $atom:C2B $atom:C3B + $bond:b13 $atom:C3B $atom:C4B + } + +} +PPCS.scale(4.7) + +# Optional: Move the molecule to a convenient location for buildling a bilayer: +# Center the molecule in the X,Y directions and set the min Z value. +PPCS.move(-0,-0.391667,2.35).rot(-30.0,0,0,1) diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt new file mode 100644 index 0000000000..c498fbe4d5 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/README.txt @@ -0,0 +1,74 @@ +This directory contains many .LT files molecules +which have been parameterized with the MARTINI force field +and converted into moltemplate format. + +------- CITE ----------------------------- +NOTE: We extracted the parameters in the MARTINI force field from the files +distributed with the "EMC" tool. If you use these .lt files, please also cite: +P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. +--------------------------------------------- +THESE FILES HAVE NOT BEEN CAREFULLY TESTED. PLEASE REPORT BROKEN EXAMPLES TO: +jewett.aij -at- gmail.com, or report issues at github.com/jewettaij/moltemplate +--------------------------------------------- +PLEASE SHARE ANY NEW EXAMPLES YOU CREATE WITH THE COMMUNITY, either by emailing: +jewett.aij -at- gmail.com, or a pull request at github.com/jewettaij/moltemplate +--------------------------------------------- + +How to use these files: + +Look at the "DOPC_bilayer_preformed" example. +In particular, look at the "moltemplate_files/system.lt" file. + +This example contains only one kind of lipid, but you can create a mixture +by replacing the "lipids = new DPPC" command with a command like: +lipids = new random([DPPC, DSPC], [195,195], 1234) + +----- comments ----- + +Several of the examples in the "MARTINI_examples" directory are limited to +only one kind of lipid. In these examples, the force field parameters were +hard coded inside the definition of the lipid molecule +(specifically, the DPPC.lt file). +This makes the examples slightly easier to read and understand because +everything is contained in the same file, but not useful for general use. + +This directory, on the other hand, contains more general .LT files useful +for building multi-component membranes with multiple types of lipids and +sterols. Because most of these molecules share many of the the same atom +types and force field parameters, all of this information has been saved +in a separate file, "martini.lt", which is located in the +"moltemplate/force_fields" subdirectory (distributed with moltemplate). + +The conversion to MOLTEMPLATE (.LT) format was done by +David Stelter and Saeed Momeni Bashusqeh, converting the +EMC files distributed by Pieter J. in 't Veld. + +--- Generalizing to other Lipids --- + +More Lipids and Sterols can be downloaded at: +http://cgmartini.nl/index.php/force-field-parameters/lipids +(http://cgmartini.nl) +in gromacs .itp and .GRO formats and converted into moltemplate format. + +For inspiration how this should be done, download the DPPC molecule files from +http://cgmartini.nl/index.php/force-field-parameters/lipids2/351-lipid.html?dir=PC&lipid=DOPC +and compare these files with the DOPC.lt file in this directory. + +We copied the coordinates from the DOPC.gro file into the DOPC.lt file, +and (attempted to) make sure that the atom types matched the atom types +in the "martini.lt" file (which should also match the names in the .ITP files). + +--- Generalizing to other kinds of molecules (eg. amino acids --- + +The "martini.lt" file currently only contains the definitions of atoms +used to simulate lipids and sterols. +To simulate other molecules such as proteins using the MARTINI force field, +you will need to create a more comprehensive "martini.lt" file which includes +these new particle types. One way to do that is to download the .PRM files +(EMC format) for the molecule types you are interested in, and include them +in the list of .PRM files when you run the "emcprm2lt.py" conversion script. + +For more details how this can be done, go to the "force_field" subdirectory +and look for the "martini.lt" file. Additional .PRM files are located in +the "martini" subdirectory in that folder. + diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt new file mode 100644 index 0000000000..6513d83413 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/MARTINI_lipid_files/water.lt @@ -0,0 +1,10 @@ +import "martini.lt" + +#water molecules in MARTINI contain only one particle + +MW inherits MARTINI { + #AtomID MolID AtomType Charge x y z + write("Data Atoms") { + $atom $mol @atom:P4 0 0 0 0 + } +} diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt new file mode 100644 index 0000000000..f9a4fe3f68 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README.txt @@ -0,0 +1,15 @@ + +This example of the formation of a coarse-grained DPPC lipid-bilayer uses the +Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh. +In this example, the initial coordinates are generated by PACKMOL. +If you prefer, there is also an example of a Martini DPPC bilayer +which has been preassembled using moltemplate commands. +(That example does not require PACKMOL.) + +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/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh new file mode 100755 index 0000000000..905a9f7b0e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_run.sh @@ -0,0 +1,21 @@ +# --- Running LAMMPS --- +# -------- PREREQUISITES: -------- +# The 2 files "run.in.min", "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.min # minimization +lmp_mpi -i run.in.npt # 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/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh new file mode 100755 index 0000000000..964f151f4e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_setup.sh @@ -0,0 +1,28 @@ + +# Create the coordinates of the atoms using PACKMOL +cd packmol_files + + packmol < mix_lipids+water.inp + mv -f system.xyz ../moltemplate_files/ + +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. + # 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 ../ diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt new file mode 100644 index 0000000000..e8ad744015 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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 0.0 -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/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_formation_PACKMOL/images/DPPC_martini_LR.jpg new 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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/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/force_field_explicit/DPPC_bilayer_preformed/images/DPPC_martini_LR.jpg new file mode 100644 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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/abstract_2bead_heteropolymer/images/monomer_H.png b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/images/monomer_H.png new file mode 100644 index 0000000000000000000000000000000000000000..efd7022e7f9f416e9fdfb87d4ecabe7d9dd8d1df GIT binary patch literal 10217 zcmV?^Ol37)6 z>E#JwEIH 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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/abstract_translocation/images/polymer_LR.jpg b/tools/moltemplate/examples/coarse_grained/abstract_translocation/images/polymer_LR.jpg new file mode 100644 index 0000000000000000000000000000000000000000..5529fc74b9006e8f3e1e896a64f671c2ff902f40 GIT binary patch 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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/abstract_translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt new file mode 100644 index 0000000000..31a36d07ce --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt @@ -0,0 +1,32 @@ +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/abstract_translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent.lt new file mode 100644 index 0000000000..1073a58a14 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent.lt @@ -0,0 +1,23 @@ +###################### 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/abstract_translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent_single.lt new file mode 100644 index 0000000000..8057e3c6fc --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/solvent_single.lt @@ -0,0 +1,22 @@ +# 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/abstract_translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/system.lt new file mode 100644 index 0000000000..0ed2727108 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/system.lt @@ -0,0 +1,57 @@ + +# 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 + -18.0 18.0 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/abstract_translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/wall_single.lt new file mode 100644 index 0000000000..79275a06b4 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/wall_single.lt @@ -0,0 +1,21 @@ +# 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/abstract_translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/walls.lt new file mode 100644 index 0000000000..dcccac941e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/walls.lt @@ -0,0 +1,23 @@ +####################### 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/abstract_translocation/run.in.npt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.npt new file mode 100644 index 0000000000..0b58a8e1b0 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.npt @@ -0,0 +1,120 @@ +# 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 groupB atoms are immobile. +group mobile subtract all groupB + +# Unfortunately you can not use the LAMMPS "minimize" command on this system +# because there is no way to immobilize the wall atoms during minimization. +# Instead, we can use langevin dynamics with a fast +# 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) ---------" + +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 200 # time interval for printing out "thermo" data + + +# ------------------------- NPT --------------------------- + + +# ------ QUESTIONABLE (see below): ------ + +fix Ffreezestuff groupB rigid single force * off off off torque * off off off + +# Comment: +# The use of "fix rigid" to immobilize an object is somewhat controversial. +# Feel free to omit it. +# (Neither Trung or Steve Plimpton use fix rigid 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.) + + + +# Thermostat+Barostat +# Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction + +fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0 + +# ---------------------------------------- + +# The next two lines recalculate the temperature using +# only the mobile degrees of freedom (ie. water atom velocities): + +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 + +reset_timestep 0 + +timestep 0.5 + +run 100000 + +timestep 1.0 + +run 100000 + + +write_data system_after_npt.data + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also.) + + + + + + + +# ----- Comment: Avoid using fix rigid/npt on large single rigid objects ----- +# +# Use of the following is not recommended: +# +# fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile +# (temp=300K, pressure=200bar, and equilibrate volume only in the z direction) +# +# In my experience, the system becomes unstable when applying "fix rigid/npt" +# to the immobile atoms, while also applying "fix npt" on the solvent atoms. +# (It is probably a bad idea to use two barostats simultaneously.) +# ---------------------------------------------------------------------------- diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt new file mode 100644 index 0000000000..c483d0b9ab --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/run.in.nvt @@ -0,0 +1,53 @@ +# 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 + +# Use "neigh_modify" to turn off calculation of interactions between immobilized +# atoms. (Note: The "groupB" group was defined in the file "system.insettings") +neigh_modify exclude group groupB groupB + +# -- 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/chromosome_metaphase_Naumova2013/README_FIRST.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_FIRST.txt new file mode 100644 index 0000000000..5420d95da3 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_FIRST.txt @@ -0,0 +1,48 @@ +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/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt new file mode 100644 index 0000000000..38ad9c1c06 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt @@ -0,0 +1,29 @@ +--------------- +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/chromosome_metaphase_Naumova2013/README_run.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_run.sh new file mode 100755 index 0000000000..19674c88bd --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_run.sh @@ -0,0 +1,7 @@ +# 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/chromosome_metaphase_Naumova2013/README_setup.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_setup.sh new file mode 100755 index 0000000000..3f261528b4 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_setup.sh @@ -0,0 +1,58 @@ +# 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/chromosome_metaphase_Naumova2013/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt new file mode 100644 index 0000000000..31abe1e1ec --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/README_visualize.txt @@ -0,0 +1,131 @@ +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/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/images/stage2_interior.jpg new file mode 100644 index 0000000000000000000000000000000000000000..8765cec85eef46e965adfeecadef653fe18458c4 GIT binary patch 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/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt new file mode 100644 index 0000000000..f2cd91c0b4 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/README_length_flexibility_details.txt @@ -0,0 +1,57 @@ +---- 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/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh new file mode 100755 index 0000000000..aed66719f0 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/calc_table.sh @@ -0,0 +1,8 @@ + + +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/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt new file mode 100644 index 0000000000..f8dfea089b --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/condensin.lt @@ -0,0 +1,47 @@ +# 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/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw new file mode 100644 index 0000000000..9137c70616 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/coords_orig.raw @@ -0,0 +1,32768 @@ +-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 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mode 100755 index 0000000000..21f263d382 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/generate_system_lt.py @@ -0,0 +1,301 @@ +#!/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] = list(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 floor + +# 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(list(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/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt new file mode 100644 index 0000000000..9ef2b03984 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/monomer.lt @@ -0,0 +1,84 @@ +# 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/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat new file mode 100644 index 0000000000..1bfb911c09 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/moltemplate_files/table_bonds_stage2.dat @@ -0,0 +1,4011 @@ +# 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 2.25 0 0 +47 2.30 0 0 +48 2.35 0 0 +49 2.40 0 0 +50 2.45 0 0 +51 2.50 0 0 +52 2.55 0 0 +53 2.60 0 0 +54 2.65 0 0 +55 2.70 0 0 +56 2.75 0 0 +57 2.80 0 0 +58 2.85 0 0 +59 2.90 0 0 +60 2.95 0 0 +61 3.0 0 -5 +62 3.05 .5 -10 +63 3.10 1.0 -10 +64 3.15 1.5 -10 +65 3.20 2.0 -10 +66 3.25 2.5 -10 +67 3.30 3.0 -10 +68 3.35 3.5 -10 +69 3.40 4.0 -10 +70 3.45 4.5 -10 +71 3.50 5.0 -10 +72 3.55 5.5 -10 +73 3.60 6.0 -10 +74 3.65 6.5 -10 +75 3.70 7.0 -10 +76 3.75 7.5 -10 +77 3.80 8.0 -10 +78 3.85 8.5 -10 +79 3.90 9.0 -10 +80 3.95 9.5 -10 +81 4.00 10.0 -10 +82 4.05 10.5 -10 +83 4.10 11.0 -10 +84 4.15 11.5 -10 +85 4.20 12.0 -10 +86 4.25 12.5 -10 +87 4.30 13.0 -10 +88 4.35 13.5 -10 +89 4.40 14.0 -10 +90 4.45 14.5 -10 +91 4.50 15.0 -10 +92 4.55 15.5 -10 +93 4.60 16.0 -10 +94 4.65 16.5 -10 +95 4.70 17.0 -10 +96 4.75 17.5 -10 +97 4.80 18.0 -10 +98 4.85 18.5 -10 +99 4.90 19.0 -10 +100 4.95 19.5 -10 +101 5.00 20.0 -10 +102 5.05 20.5 -10 +103 5.10 21.0 -10 +104 5.15 21.5 -10 +105 5.20 22.0 -10 +106 5.25 22.5 -10 +107 5.30 23.0 -10 +108 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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/chromosome_metaphase_Naumova2013/run.in.stage1 b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 new file mode 100644 index 0000000000..bf129df04f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage1 @@ -0,0 +1,110 @@ +# 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/chromosome_metaphase_Naumova2013/run.in.stage2 b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 new file mode 100644 index 0000000000..e429fc8825 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/chromosome_metaphase_Naumova2013/run.in.stage2 @@ -0,0 +1,90 @@ +# 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/membrane+protein/README.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README.txt new file mode 100644 index 0000000000..a2b9dc91eb --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/README.txt @@ -0,0 +1,70 @@ + 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/membrane+protein/README_WARNING.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_WARNING.txt new file mode 100644 index 0000000000..f4b6763524 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_WARNING.txt @@ -0,0 +1,10 @@ +WARNING: + + This is not a realistic simulation of proteins in a lipid membrane. This +example was only intented to be a technical demonstration to show 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. I did +not take the extra time to do this. If you have suggestions for changes, +please email me (jewett.aij at gmail dot com). + diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh new file mode 100755 index 0000000000..29958f73a3 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_run.sh @@ -0,0 +1,33 @@ +# --- 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/membrane+protein/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_setup.sh new file mode 100755 index 0000000000..ee7d9efdd7 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_setup.sh @@ -0,0 +1,28 @@ +# 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/membrane+protein/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/coarse_grained/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg new file mode 100644 index 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b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010.lt @@ -0,0 +1,233 @@ +# 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=4.8 Angstroms. 4.8/6 = 0.8) + + 4HelixInsideOut.scale(0.8) + + # 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 4.8 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 4.8 1 -1 + pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 + pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 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 4.8 + } + + + # 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/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt new file mode 100644 index 0000000000..38b1b48f88 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt @@ -0,0 +1,225 @@ +### 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=4.8 Angstroms. 4.8/6.0 = 0.8) + + 4SheetBarrel.scale(0.8) + 4HelixBundle.scale(0.8) + 4HelixBundleLoose.scale(0.8) + 4HelixInsideOutLoose.scale(0.8) + 4HelixPlanar.scale(0.8) + + # 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/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt new file mode 100644 index 0000000000..24be50aced --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/CGLipidBr2005.lt @@ -0,0 +1,196 @@ +# 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/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py new file mode 100755 index 0000000000..1158a9cf75 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py @@ -0,0 +1,29 @@ +#!/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/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py new file mode 100755 index 0000000000..e7f0fe462e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py @@ -0,0 +1,70 @@ +#!/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/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt new file mode 100644 index 0000000000..3e521b0f90 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/system.lt @@ -0,0 +1,178 @@ +# 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). Lorentz-Berthelot 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 7.5 1 -1 + pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + + # We want the interactions between hydrophobic residues and atoms in + # the interior of the lipid 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 7.5 1 -1 + + # All other interactions between proteins and lipids are steric. + pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + + + # 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. This might not be 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 + + # 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 6.0 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/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat new file mode 100644 index 0000000000..b0d651d67f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/moltemplate_files/table_int.dat @@ -0,0 +1,1139 @@ +# 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 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(Use "make yes-USER-MISC") +# http://lammps.sandia.gov/doc/Section_start.html#start_3 +# 2) It also may require additional features and bug fixes for LAMMPS. +# So, after typing "make yes-user-misc" in to the shell, ... +# be sure to download and copy the "additional_lammps_code" from +# http://moltemplate.org (upper-left corner menu) +# 3) Unpack it +# 4) copy the .cpp and .h files to the src folding of your lammps installation. +# 5) Compile LAMMPS. +# +# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" +# then you made a mistake in the instructions above. + + + +# -- Init section -- + +include system.in.init + +# -- Atom definition section -- + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run section -- + +dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz + +minimize 1.0e-5 1.0e-7 500 2000 + +write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt new file mode 100644 index 0000000000..cbf76ac2db --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.npt @@ -0,0 +1,66 @@ +# 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 +read_data system_after_min.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/membrane+protein/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt new file mode 100644 index 0000000000..05f533339f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane+protein/run.in.nvt @@ -0,0 +1,71 @@ +# 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 50000000 + + +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/membrane_BranniganPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt new file mode 100644 index 0000000000..f8f542e77e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README.txt @@ -0,0 +1,33 @@ +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/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh new file mode 100755 index 0000000000..29958f73a3 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_run.sh @@ -0,0 +1,33 @@ +# --- 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/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh new file mode 100755 index 0000000000..ee7d9efdd7 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_setup.sh @@ -0,0 +1,28 @@ +# 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/membrane_BranniganPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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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@@ +# 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 # <- 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 + + ## Alternately, to stiffen the bond-angles, try this: + ##angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps + ## harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 + ##angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps + } + # Note: You may want to use a stiffer bond-angle than the original + # Brannigan&Brown 2005 paper if you want to mix two different lipids together. + # (The mixture of lipids introduces a great deal of disorder into the bilayer + # which would not be present in a DPPC bilayer. This caused pores to form + # in my simulations. But 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/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py new file mode 100755 index 0000000000..1158a9cf75 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/calc_table.py @@ -0,0 +1,29 @@ +#!/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/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py new file mode 100755 index 0000000000..e7f0fe462e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py @@ -0,0 +1,70 @@ +#!/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/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt new file mode 100644 index 0000000000..c556233c0d --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/system.lt @@ -0,0 +1,94 @@ +# 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/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat new file mode 100644 index 0000000000..b0d651d67f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/moltemplate_files/table_int.dat @@ -0,0 +1,1139 @@ +# 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 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b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.min @@ -0,0 +1,28 @@ +# -- 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/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt new file mode 100644 index 0000000000..ab37d34b39 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.npt @@ -0,0 +1,57 @@ +# -------- 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/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt new file mode 100644 index 0000000000..63d4cde4a1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_BranniganPRE2005/run.in.nvt @@ -0,0 +1,45 @@ +# ------------------------------- 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/membrane_Cooke_Kremer_DesernoPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt new file mode 100644 index 0000000000..c0fc605b6f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README.txt @@ -0,0 +1,16 @@ +----- Description -------- + +This example contains an implementation of the DPPC lipid bilayer described in: +"Tunable generic model for fluid bilayer membranes" +Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 + +------------- + +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/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh new file mode 100755 index 0000000000..940205ff47 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_run.sh @@ -0,0 +1,27 @@ +# --- 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) + +# and, after that: + +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 +#mpiexec -np 4 lmp_mpi -i run.in.npt +#or +#mpiexec -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh new file mode 100755 index 0000000000..0d1c3fd00e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_setup.sh @@ -0,0 +1,28 @@ +# 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 tabulated_potential.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/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt new file mode 100644 index 0000000000..f70bc3b753 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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 0.0 0.0} + pbc box -shiftcenterrel {0.0 0.0 0.0} -width 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/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/images/CDlipid.jpg new file mode 100644 index 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b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/calc_table/gen_potential-cooke.py @@ -0,0 +1,144 @@ +#!/usr/bin/python2.7 + +import os,sys +from fractions import Fraction +from numpy import * + +### PARAMETERS ### +sigma = 1.00 +epsilon = 1.00 + +b_hh = 0.95 * sigma +b_ht = 0.95 * sigma +b_tt = 1.00 * sigma + +r_init = 0.000001 +r_max = sigma * 3. +r_space = 0.01 +################## + +### INPUTS ### +if len(sys.argv) == 2: + w_cut = float(sys.argv[1]) +else: + w_cut = 1.6 +# 1.6 seems to be 'good' for vesicles, bilayers 1.4 +############## + +def WCA_energy(b, r): +# Calculate WCA energy + E_pot = 0 + val1 = math.pow((b / r), 12) + val2 = -math.pow((b / r), 6) + E_pot = 4 * epsilon * (val1 + val2 + 0.25) + return E_pot + +def WCA_forces(b, r): +# Calculate WCA forces + Force = 0 + val1 = 24 * math.pow(b, 6) / math.pow(r, 7) + val2 = -48 * math.pow(b, 12) / math.pow(r, 13) + Force = -(val1 + val2) + return Force + +def Tail_energy(b, r, r_cut): +# Calculate extra Tail energy + E_pot = 0 + if (r < r_cut): + E_pot = -1 * epsilon + else: + val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) + E_pot = -1 * epsilon * math.pow(val1, 2) + return E_pot + +def Tail_forces(b, r, r_cut): + Force = 0 + if (r < r_cut): + Force = 0; + else: + val1 = math.sin((math.pi * (r - r_cut)) / w_cut) + Force = -math.pi * val1 / (2 * w_cut) + return Force + + +############## +ofile = open('tabulated_potential.dat', 'w') +tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) +tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) +tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) + +# Setup up formatting & distances in all arrays +for i in range(int(r_max / r_space)+1): + tot_potential_hh[:,0][i] = i+1 + tot_potential_ht[:,0][i] = i+1 + tot_potential_tt[:,0][i] = i+1 +for i in range(1, int(r_max / r_space)+1): + tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space + tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space + tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space +tot_potential_hh[:,1][0] = r_init +tot_potential_ht[:,1][0] = r_init +tot_potential_tt[:,1][0] = r_init + + + +ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) +num = len(tot_potential_hh[:,0]) + +### Calcaulte first potential, H-H +ofile.write("HEAD_HEAD\n") +r_cut = 2**Fraction('1/6') * b_hh +rmax = int(r_cut / r_space) +ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) +ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) + +for i in range(1, rmax+1): + tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) + tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) + +for i in range(1, int(r_max / r_space)+1): + ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) +ofile.write("\n") + + + +### Calcaulte second potential, H-T +ofile.write("HEAD_TAIL\n") +r_cut = 2**Fraction('1/6') * b_ht +rmax = int(r_cut / r_space) +ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) +ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) + +for i in range(1, rmax+1): + tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) + tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) + +for i in range(1, int(r_max / r_space)+1): + ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) +ofile.write("\n") + + + +### Calcaulte third potential, T-T +# Also include extra tail-tail attraction term +ofile.write("TAIL_TAIL\n") +r_cut = 2**Fraction('1/6') * b_tt +rmax = int(r_cut / r_space) +ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) +ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) + +for i in range(1, rmax+1): + tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) + tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) + +max2 = int( (r_cut + w_cut) / r_space) +for i in range(1, max2+1): + tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) + tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) + +for i in range(1, int(r_max / r_space)+1): + ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) +ofile.write("\n") + + +sys.exit() diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt new file mode 100644 index 0000000000..64ea1785f3 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/cooke_deserno_lipid.lt @@ -0,0 +1,46 @@ +# CDlipid is a lipid model from: +# "Tunable generic model for fluid bilayer membranes" +# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 +# (Author: David Stelter, BU) + +CDlipid { + # 3-bead model of COOKE, KREMER, DESERNO + write_once("In Init") { + units lj + atom_style full + + bond_style hybrid fene + angle_style hybrid harmonic + pair_style hybrid table linear 600 + pair_modify shift yes + special_bonds lj 0.0 1.0 1.0 + + neigh_modify every 1 delay 1 + neighbor 0.3 bin + } + write_once("In Settings") { + pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD + pair_coeff @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL + # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) + pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 + bond_coeff @bond:B fene 30.0 1.5 1.0 1.0 + angle_coeff @angle:An harmonic 10.0 180 + } + write("Data Atoms") { + $atom:1 $mol:. @atom:H 0.0 0.00 0.00 2.46 + $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.51 + $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.56 + } + write("Data Bonds") { + $bond:b1 @bond:B $atom:1 $atom:2 + $bond:b2 @bond:B $atom:2 $atom:3 + } + write("Data Angles") { + $angle:a1 @angle:An $atom:1 $atom:2 $atom:3 + } + write_once("Data Masses") { + @atom:H 1.0 ## Head Bead + @atom:T 1.0 ## Tail Bead + } +} # CDlipid + diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt new file mode 100644 index 0000000000..59e08aeb2b --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/system.lt @@ -0,0 +1,74 @@ +# Description: + +# This constructs a bilayer constructed from coarse-grained lipids +# (implicit solvent). "Tunable generic model for fluid bilayer membranes" +# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 + + + +import "cooke_deserno_lipid.lt" + +lipids = new CDlipid [32].move(1.178585, 0, 0) + [37].move(0.589293, 1.02068, 0) + [2].rot(180, 1, 0, 0) + + +# Move the lipds up to the center of the box +lipids[*][*][*].move(0,0,10.0) + + +# 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: 37.71472 = 32 * 1.05 * 2^(1/6) +# height: 37.76516 = 37 * 1.05 * 2^(1/6) * sqrt(3)/2 + +write_once("Data Boundary") { + 0 37.71472 xlo xhi + 0 37.76516 ylo yhi + 0 20.0 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) +# When wrapped onto a rectangular box, the dimensions of the system are: +# 32 * 2^(1/6) σ units in the X direction +# 37 * 2^(1/6) * sqrt(3)/2 σ units 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 lipids, +# without specifying the location of each lipid, you could use this syntax: +# lipids = new CDlipid [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 CDlipid [2368] # 1-D array. Note: 2368 = 32x37x2 +# 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 as above. +# +# 2) If you want to create a bilayer from a mixture of two lipids (named +# "lipidA", "lipidB"), you must replace "CDlipid" in the command above with +# random([lipidA,lipidB],[710,1658],12345) +# Here "710,1658" are the number of each molecule type (must sum to 32*37*2), +# and "12345" is an optional random seed: +# lipids = new random([lipidA,lipidB], [710,1658], 12345) +# [32].move(1.178585, 0, 0) +# [37].move(0.589293, 1.02068, 0) +# [2].rot(180, 1, 0, 0) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat new file mode 100644 index 0000000000..cd8dd4db7d --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files/tabulated_potential.dat @@ -0,0 +1,4589 @@ +# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc + +HEAD_HEAD +N 301 R 0.000001 3.000000 + +1 0.000001 0.000000 0.000000 +2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 +3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 +4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 +5 0.040000 128831883585858496.000000 38649565183436988416.000000 +6 0.050000 8853259488081101.000000 2124782299721489152.000000 +7 0.060000 992951926207085.500000 198590391543644928.000000 +8 0.070000 156158887055179.062500 26770097065977256.000000 +9 0.080000 31453085537227.195312 4717963671829832.000000 +10 0.090000 7653019634383.599609 1020402986772367.875000 +11 0.100000 2161437410283.985352 259372665656012.125000 +12 0.110000 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2.970000 0.000000 0.000000 +299 2.980000 0.000000 0.000000 +300 2.990000 0.000000 0.000000 +301 3.000000 0.000000 0.000000 + diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min new file mode 100644 index 0000000000..712eca1a76 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.min @@ -0,0 +1,25 @@ +# -- 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 +thermo_style custom step pe etotal vol epair ebond eangle +thermo 20 # time interval for printing out "thermo" data + +#min_style quickmin +#min_modify dmax 0.03 +#min_style hftn +#min_modify dmax 0.05 +minimize 1.0e-7 1.0e-9 100000 300000 + +write_data system_after_min.data diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt new file mode 100644 index 0000000000..e9294a96d8 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.npt @@ -0,0 +1,58 @@ +# -------- 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 0.01 +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 200 # time interval for printing out "thermo" data + +velocity all create 1.1 12345 + +fix fxlan all langevin 1.1 1.1 50.0 48279 +fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy + +# Note: The temperature is 1.1*ε +# (ε = "epsilon" used by the coarse-grained lipid) +# Note: The langevin damping parameter is now "50.0" in units of time +# (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" +# This is grossly underdamped compared to the real system, +# but it leads to more efficient sampling.) +# 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 1000000 + +write_data system_after_npt.data + diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt new file mode 100644 index 0000000000..85c16a0b73 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/run.in.nvt @@ -0,0 +1,49 @@ +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + + +# To run this simulation, you should first 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 + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings + +# ------------------------------- Run Section ------------------------------- + + +timestep 0.01 +dump 1 all custom 50000 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 + +velocity all create 1.1 12345 + +fix fxlan all langevin 1.1 1.1 500.0 48279 +fix fxnve all nve + +# Note: The temperature is 1.1*ε +# (ε = "epsilon" used by the coarse-grained lipid) +# Note: The langevin damping parameter is "500.0" in units of time +# (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" +# This is grossly underdamped compared to the real system, +# but it leads to more efficient sampling.) + + +# optional (not sure if this helps): +# balance x uniform y uniform + + +run 20000000 + +write_data system_after_nvt.data + diff --git a/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat new file mode 100644 index 0000000000..cd8dd4db7d --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_Cooke_Kremer_DesernoPRE2005/tabulated_potential.dat @@ -0,0 +1,4589 @@ +# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc + +HEAD_HEAD +N 301 R 0.000001 3.000000 + +1 0.000001 0.000000 0.000000 +2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 +3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 +4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 +5 0.040000 128831883585858496.000000 38649565183436988416.000000 +6 0.050000 8853259488081101.000000 2124782299721489152.000000 +7 0.060000 992951926207085.500000 198590391543644928.000000 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2.890000 -0.000802 -0.049416 +291 2.900000 -0.000384 -0.034203 +292 2.910000 -0.000118 -0.018979 +293 2.920000 -0.000005 -0.003750 +294 2.930000 0.000000 0.000000 +295 2.940000 0.000000 0.000000 +296 2.950000 0.000000 0.000000 +297 2.960000 0.000000 0.000000 +298 2.970000 0.000000 0.000000 +299 2.980000 0.000000 0.000000 +300 2.990000 0.000000 0.000000 +301 3.000000 0.000000 0.000000 + diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt new file mode 100644 index 0000000000..c0fc605b6f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README.txt @@ -0,0 +1,16 @@ +----- Description -------- + +This example contains an implementation of the DPPC lipid bilayer described in: +"Tunable generic model for fluid bilayer membranes" +Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 + +------------- + +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/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh new file mode 100755 index 0000000000..eb3fe7089a --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_run.sh @@ -0,0 +1,21 @@ +# --- 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) + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpiexec -np 4 lmp_mpi -i run.in.npt +#or +#mpiexec -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh new file mode 100755 index 0000000000..0d1c3fd00e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_setup.sh @@ -0,0 +1,28 @@ +# 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 tabulated_potential.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/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt new file mode 100644 index 0000000000..f70bc3b753 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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 0.0 0.0} + pbc box -shiftcenterrel {0.0 0.0 0.0} -width 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/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg b/tools/moltemplate/examples/coarse_grained/membrane_mixture_Cooke_Kremer_DesernoPRE2005/images/CDlipid_A.jpg new file mode 100644 index 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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/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/misfolded+chaperonin_t=0tau_LR.jpg new file 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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/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/protein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg 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a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt new file mode 100644 index 0000000000..e43026ba9f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated.lt @@ -0,0 +1,216 @@ +# 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/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt new file mode 100644 index 0000000000..54e2de4376 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt @@ -0,0 +1,85 @@ +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/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py new file mode 100755 index 0000000000..4c787de565 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py @@ -0,0 +1,87 @@ +#!/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/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py new file mode 100755 index 0000000000..907732fa19 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py @@ -0,0 +1,67 @@ +#!/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/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt new file mode 100644 index 0000000000..1d37823b7a --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt @@ -0,0 +1,41 @@ +# 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/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt new file mode 100644 index 0000000000..8f8c37d08b --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt @@ -0,0 +1,72 @@ +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/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat new file mode 100644 index 0000000000..d660fee308 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat @@ -0,0 +1,735 @@ +# 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 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-1.85985831882 0.0672956071568 +350 349.0 -1.92773877092 0.0684595158069 +351 350.0 -1.99676540616 0.0695875914917 +352 351.0 -2.06690124527 0.0706775413231 +353 352.0 -2.13810701636 0.0717270740805 +354 353.0 -2.21034115987 0.0727339066469 +355 354.0 -2.28355983986 0.0736957705223 +356 355.0 -2.35771696194 0.0746104183955 +357 356.0 -2.43276419776 0.0754756307561 +358 357.0 -2.50865101613 0.0762892225281 +359 358.0 -2.58532472075 0.0770490497051 +360 359.0 -2.66273049463 0.0777530159679 + +# Table of the potential and its negative derivative for frustrated beta sheet +# (Note: Derivatives are in units of energy/radians, not energy/degrees.) +# ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 + +FRUSTRATED_BETA +N 360 DEGREES + +1 0.0 -2.55809068762 0.0731724739818 +2 1.0 -2.63154144494 0.0737195744566 +3 2.0 -2.70551060968 0.0742089966437 +4 3.0 -2.77993963883 0.074639023134 +5 4.0 -2.85476830901 0.0750080115297 +6 5.0 -2.92993479441 0.0753144003899 +7 6.0 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a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat new file mode 100644 index 0000000000..d2b1ed3aaf --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat @@ -0,0 +1,988 @@ +# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6) +# Generated using: +# generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True + +CH_H0.6 +N 981 R 3.1 8.0 + +1 3.1 24321971157.7 2.4400451019e+12 +2 3.105 14907528428.0 1.42456746092e+12 +3 3.11 9347010266.92 8.52735030437e+11 +4 3.115 5983057175.03 5.22187648991e+11 +5 3.12 3902942155.05 3.26496996649e+11 +6 3.125 2590648415.38 2.0808159227e+11 +7 3.13 1747350825.1 1.34970444886e+11 +8 3.135 1196139798.89 88984974583.5 +9 3.14 830130182.341 59559787515.6 +10 3.145 583518174.975 40428507749.3 +11 3.15 415078797.287 27803974550.9 +12 3.155 298562827.719 19356989964.4 +13 3.16 217001769.743 13631486848.5 +14 3.165 159270305.159 9703243449.66 +15 3.17 117976881.962 6977184032.49 +16 3.175 88149161.6455 5064988683.98 +17 3.18 66402860.1298 3710042118.5 +18 3.185 50409022.6215 2740737360.59 +19 3.19 38548170.6708 2041021063.98 +20 3.195 29683036.1074 1531572773.33 +21 3.2 23007502.8905 1157631256.92 +22 3.205 17945109.6836 881028781.898 +23 3.21 14080149.2893 674921399.554 +24 3.215 11110438.2418 520266326.167 +25 3.22 8814639.75879 403443800.764 +26 3.225 7029455.47123 314636408.027 +27 3.23 5633571.16439 246714657.082 +28 3.235 4536265.59262 194464091.949 +29 3.24 3669265.83647 154044868.616 +30 3.245 2980881.1453 122610915.077 +31 3.25 2431748.15466 98039536.8272 +32 3.255 1991724.07297 78738058.3506 +33 3.26 1637603.46485 63504600.2322 +34 3.265 1351429.90872 51427172.534 +35 3.27 1119240.11293 41810074.9071 +36 3.275 930124.378436 34119886.2947 +37 3.28 775519.857832 27945597.578 +38 3.285 648676.115123 22969017.4933 +39 3.29 544248.919174 18942684.9889 +40 3.295 457989.984944 15673297.5619 +41 3.3 386508.875651 13009215.1485 +42 3.305 327089.446276 10830991.226 +43 3.31 277547.709074 9044163.93118 +44 3.315 236121.303553 7573742.76366 +45 3.32 201383.18845 6359973.47163 +46 3.325 172173.978278 5355070.91875 +47 3.33 147548.691578 4520688.28477 +48 3.335 126734.684289 3825948.80978 +49 3.34 109098.298235 3245909.11014 +50 3.345 94118.3261235 2760354.93052 +51 3.35 81364.827777 2352853.97713 +52 3.355 70482.1624146 2010008.31682 +53 3.36 61175.3541703 1720862.26897 +54 3.365 53199.1018261 1476431.88582 +55 3.37 46348.8930587 1269329.84244 +56 3.375 40453.7990113 1093465.44786 +57 3.38 35370.6146686 943803.998782 +58 3.385 30979.0803706 816173.162054 +59 3.39 27177.9744013 707106.743488 +60 3.395 23881.9094124 613718.268337 +61 3.4 21018.6991377 533598.403624 +62 3.405 18527.1884441 464731.50307 +63 3.41 16355.4608211 405427.532611 +64 3.415 14459.3541284 354266.400629 +65 3.42 12801.228731 310052.319542 +66 3.425 11348.9427887 271776.300627 +67 3.43 10074.9979765 238585.259865 +68 3.435 8955.82575185 209756.510836 +69 3.44 7971.18978782 184676.657916 +70 3.445 7103.68463562 162824.092297 +71 3.45 6338.31427303 143754.444665 +72 3.455 5662.13711315 127088.469763 +73 3.46 5063.9664184 112501.9356 +74 3.465 4534.11699728 99717.1686967 +75 3.47 4064.19064042 88495.970274 +76 3.475 3646.89404446 78633.6696895 +77 3.48 3275.88403311 69954.1231906 +78 3.485 2945.63575657 62305.4999784 +79 3.49 2651.33026883 55556.7252625 +80 3.495 2388.75847582 49594.4725913 +81 3.5 2154.23893796 44320.6162531 +82 3.505 1944.54741747 39650.0697323 +83 3.51 1756.8563988 35508.9486835 +84 3.515 1588.68309151 31833.0071751 +85 3.52 1437.84465949 28566.3044359 +86 3.525 1302.41961585 25660.0663588 +87 3.53 1180.71448694 23071.7118275 +88 3.535 1071.23498579 20764.0187577 +89 3.54 972.661050857 18704.4087568 +90 3.545 883.825202407 16864.3326446 +91 3.55 803.693750954 15218.7418698 +92 3.555 731.350460573 13745.6331832 +93 3.56 665.982328363 12425.6558809 +94 3.565 606.867190408 11241.7725673 +95 3.57 553.362906393 10178.9657593 +96 3.575 504.897910387 9223.98381086 +97 3.58 460.962945446 8365.12060921 +98 3.585 421.103825306 7592.02431669 +99 3.59 384.915088285 6895.53112553 +100 3.595 352.034427161 6267.5205811 +101 3.6 322.137794751 5700.78952663 +102 3.605 294.935098544 5188.94214534 +103 3.61 270.166409464 4726.29393494 +104 3.615 247.598619855 4307.78775517 +105 3.62 227.022494431 3928.92034957 +106 3.625 208.250065337 3585.67796495 +107 3.63 191.112328875 3274.47988201 +108 3.635 175.457206974 2992.12883298 +109 3.64 161.147741205 2735.76742147 +110 3.645 148.060491326 2502.83977901 +111 3.65 136.084113848 2291.05779528 +112 3.655 125.118099223 2098.37134728 +113 3.66 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-3.09346599767e-05 -0.00207982254527 +979 7.99 -2.05648617073e-05 -0.00206810960966 +980 7.995 -1.0253435891e-05 -0.00205647346771 +981 8.0 0.0 0.0 diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat new file mode 100644 index 0000000000..82eaa7e158 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat @@ -0,0 +1,989 @@ +# 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 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b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min new file mode 100644 index 0000000000..0cde82b1f5 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min @@ -0,0 +1,24 @@ +# -- 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/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt new file mode 100644 index 0000000000..d28f48dd88 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt @@ -0,0 +1,46 @@ +# -- 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/protein_folding_examples/1bead+chaperone/frustrated/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README.txt new file mode 100644 index 0000000000..7b02e02a32 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README.txt @@ -0,0 +1,29 @@ +# 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/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh new file mode 100755 index 0000000000..6c5417239b --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_run.sh @@ -0,0 +1,21 @@ +# 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/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh new file mode 100755 index 0000000000..042f73a287 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh @@ -0,0 +1,24 @@ +# 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/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/images/initial_conformation_t=0tau.jpg new file mode 100644 index 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+# 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/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt new file mode 100644 index 0000000000..54e2de4376 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt @@ -0,0 +1,85 @@ +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/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py new file mode 100755 index 0000000000..907732fa19 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py @@ -0,0 +1,67 @@ +#!/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/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt new file mode 100644 index 0000000000..a27595559e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt @@ -0,0 +1,20 @@ +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/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat new file mode 100644 index 0000000000..d660fee308 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat @@ -0,0 +1,735 @@ +# Table of the potential and its negative derivative for frustrated alpha helix +# (Note: Derivatives are in units of energy/radians, not energy/degrees.) +# ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 + +FRUSTRATED_ALPHA +N 360 DEGREES + +1 0.0 -2.74081145103 0.0783990792662 +2 1.0 -2.81950869101 0.0789852583442 +3 2.0 -2.89876136749 0.0795096391909 +4 3.0 -2.97850675562 0.0799703813963 +5 4.0 -3.05868032959 0.0803657243943 +6 5.0 -3.13921584545 0.0806939935737 +7 6.0 -3.22004543014 0.0809536062381 +8 7.0 -3.30109967628 0.0811430773977 +9 8.0 -3.38230774267 0.0812610253741 +10 9.0 -3.46359746038 0.0813061772009 +11 10.0 -3.54489544401 0.0812773738039 +12 11.0 -3.62612720812 0.0811735749433 +13 12.0 -3.70721728841 0.0809938639029 +14 13.0 -3.78808936748 0.080737451911 +15 14.0 -3.86866640485 0.0804036822781 +16 15.0 -3.94887077101 0.0799920342374 +17 16.0 -4.02862438516 0.0795021264757 +18 17.0 -4.10784885622 0.0789337203415 +19 18.0 -4.18646562704 0.0782867227197 +20 19.0 -4.26439612115 0.0775611885609 +21 20.0 -4.34156189202 0.0767573230567 +22 21.0 -4.41788477419 0.0758754834523 +23 22.0 -4.49328703609 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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/protein_folding_examples/1bead+chaperone/frustrated/run.in.min new file mode 100644 index 0000000000..8eb3a03cbb --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run.in.min @@ -0,0 +1,19 @@ +# -- 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/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt new file mode 100644 index 0000000000..185d03cf15 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt @@ -0,0 +1,50 @@ +# -- 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/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt new file mode 100644 index 0000000000..fd7c2ba7d1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.txt @@ -0,0 +1,32 @@ +# 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/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh new file mode 100755 index 0000000000..45bd2d451d --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh @@ -0,0 +1,31 @@ +# 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/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh new file mode 100755 index 0000000000..042f73a287 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh @@ -0,0 +1,24 @@ +# 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/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/unfrustrated+chaperonin_t=0tau_LR.jpg 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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/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/images/unfrustrated_t=0tau_LR.jpg new file mode 100644 index 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Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) +# (http://www.pnas.org/content/101/36/13192) + + +1beadUnfrustrated { + + # Note: the "unfrustrated" model is kind of funny looking. (My apologies.) + + # There are 3 atom types (referred to above as B, L, and N) + # Define their masses: + + write_once("Data Masses") { + @atom:B 1.0 + @atom:L 1.0 + @atom:N 1.0 + } + + # AtomID MoleculeID AtomType Charge X Y Z + + write("Data Atoms") { + $atom:a1 $mol @atom:L 0.0 -1.3969548 1.7525716 -0.28565118 + $atom:a2 $mol @atom:B 0.0 -0.66847917 1.0738923 -0.39651074 + $atom:a3 $mol @atom:L 0.0 -0.16610379 1.0893417 0.44519456 + $atom:a4 $mol @atom:B 0.0 0.42244126 0.35006314 0.15979926 + $atom:a5 $mol @atom:L 0.0 1.2844393 0.55103218 0.64505356 + $atom:a6 $mol @atom:N 0.0 1.9703715 0.37775946 -0.05267634 + $atom:a7 $mol @atom:N 0.0 2.574926 -0.30399114 0.34330503 + $atom:a8 $mol @atom:N 0.0 2.029546 -1.1256647 0.19829852 + $atom:a9 $mol @atom:B 0.0 1.0936146 -0.76054936 0.1043528 + $atom:a10 $mol @atom:L 0.0 0.74888247 -0.81165991 1.0334863 + $atom:a11 $mol @atom:B 0.0 -0.069536333 -0.26815389 0.94356636 + $atom:a12 $mol @atom:L 0.0 -0.65671052 -0.522532 1.7113065 + $atom:a13 $mol @atom:N 0.0 -1.5278507 -0.10774689 1.4611921 + $atom:a14 $mol @atom:L 0.0 -2.1958878 -0.8403146 1.5521738 + $atom:a15 $mol @atom:N 0.0 -2.6058074 -0.86553455 0.64397232 + $atom:a16 $mol @atom:N 0.0 -1.8447588 -1.1286421 0.042924693 + $atom:a17 $mol @atom:N 0.0 -1.5328721 -0.28576244 -0.40564841 + $atom:a18 $mol @atom:B 0.0 -0.69593879 0.027664412 0.064884008 + $atom:a19 $mol @atom:B 0.0 0.0026517494 -0.66355162 -0.11470678 + $atom:a20 $mol @atom:L 0.0 -0.35479285 -1.2282381 -0.86455878 + $atom:a21 $mol @atom:L 0.0 -0.60202976 -0.47829758 -1.4411001 + $atom:a22 $mol @atom:B 0.0 -0.14616501 0.20157397 -0.87098365 + $atom:a23 $mol @atom:B 0.0 0.7755198 -0.14153019 -0.76838748 + $atom:a24 $mol @atom:L 0.0 1.2465693 0.19738595 -1.5794731 + $atom:a25 $mol @atom:L 0.0 0.77604792 1.0612244 -1.637442 + $atom:a26 $mol @atom:B 0.0 0.44801303 1.1110219 -0.6900789 + $atom:a27 $mol @atom:L 0.0 1.0908651 1.7386382 -0.24229241 + } + + # bond-ID bond-Type atom-ID atom-ID + + write("Data Bonds") { + $bond:b1 @bond:backbone $atom:a1 $atom:a2 + $bond:b2 @bond:backbone $atom:a2 $atom:a3 + $bond:b3 @bond:backbone $atom:a3 $atom:a4 + $bond:b4 @bond:backbone $atom:a4 $atom:a5 + $bond:b5 @bond:backbone $atom:a5 $atom:a6 + $bond:b6 @bond:backbone $atom:a6 $atom:a7 + $bond:b7 @bond:backbone $atom:a7 $atom:a8 + $bond:b8 @bond:backbone $atom:a8 $atom:a9 + $bond:b9 @bond:backbone $atom:a9 $atom:a10 + $bond:b10 @bond:backbone $atom:a10 $atom:a11 + $bond:b11 @bond:backbone $atom:a11 $atom:a12 + $bond:b12 @bond:backbone $atom:a12 $atom:a13 + $bond:b13 @bond:backbone $atom:a13 $atom:a14 + $bond:b14 @bond:backbone $atom:a14 $atom:a15 + $bond:b15 @bond:backbone $atom:a15 $atom:a16 + $bond:b16 @bond:backbone $atom:a16 $atom:a17 + $bond:b17 @bond:backbone $atom:a17 $atom:a18 + $bond:b18 @bond:backbone $atom:a18 $atom:a19 + $bond:b19 @bond:backbone $atom:a19 $atom:a20 + $bond:b20 @bond:backbone $atom:a20 $atom:a21 + $bond:b21 @bond:backbone $atom:a21 $atom:a22 + $bond:b22 @bond:backbone $atom:a22 $atom:a23 + $bond:b23 @bond:backbone $atom:a23 $atom:a24 + $bond:b24 @bond:backbone $atom:a24 $atom:a25 + $bond:b25 @bond:backbone $atom:a25 $atom:a26 + $bond:b26 @bond:backbone $atom:a26 $atom:a27 + } + + # (3-body) Angles are specified below + + # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. + # (These interactions are not determined by atom type.) + # + # Note that some quartets of atoms are listed because their + # potentials contain multiple terms in the Fourier expansion. + # (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!) + # + # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID + + write("Data Dihedrals") { + $dihedral:d1a @dihedral:beta1 $atom:a1 $atom:a2 $atom:a3 $atom:a4 + $dihedral:d1b @dihedral:beta2 $atom:a1 $atom:a2 $atom:a3 $atom:a4 + $dihedral:d2a @dihedral:beta1 $atom:a2 $atom:a3 $atom:a4 $atom:a5 + $dihedral:d2b @dihedral:beta2 $atom:a2 $atom:a3 $atom:a4 $atom:a5 + $dihedral:d3a @dihedral:beta1 $atom:a3 $atom:a4 $atom:a5 $atom:a6 + $dihedral:d3b @dihedral:beta2 $atom:a3 $atom:a4 $atom:a5 $atom:a6 + $dihedral:d4a @dihedral:beta1 $atom:a4 $atom:a5 $atom:a6 $atom:a7 + $dihedral:d4b @dihedral:beta2 $atom:a4 $atom:a5 $atom:a6 $atom:a7 + $dihedral:d5 @dihedral:turn1 $atom:a5 $atom:a6 $atom:a7 $atom:a8 + $dihedral:d6 @dihedral:turn2 $atom:a6 $atom:a7 $atom:a8 $atom:a9 + $dihedral:d7 @dihedral:turn3 $atom:a7 $atom:a8 $atom:a9 $atom:a10 + $dihedral:d8a @dihedral:beta1 $atom:a8 $atom:a9 $atom:a10 $atom:a11 + $dihedral:d8b @dihedral:beta2 $atom:a8 $atom:a9 $atom:a10 $atom:a11 + $dihedral:d9a @dihedral:beta1 $atom:a9 $atom:a10 $atom:a11 $atom:a12 + $dihedral:d9b @dihedral:beta2 $atom:a9 $atom:a10 $atom:a11 $atom:a12 + $dihedral:d10a @dihedral:beta1 $atom:a10 $atom:a11 $atom:a12 $atom:a13 + $dihedral:d10b @dihedral:beta2 $atom:a10 $atom:a11 $atom:a12 $atom:a13 + $dihedral:d11a @dihedral:beta1 $atom:a11 $atom:a12 $atom:a13 $atom:a14 + $dihedral:d11b @dihedral:beta2 $atom:a11 $atom:a12 $atom:a13 $atom:a14 + $dihedral:d12a @dihedral:beta1 $atom:a12 $atom:a13 $atom:a14 $atom:a15 + $dihedral:d12b @dihedral:beta2 $atom:a12 $atom:a13 $atom:a14 $atom:a15 + $dihedral:d13 @dihedral:turn4 $atom:a13 $atom:a14 $atom:a15 $atom:a16 + $dihedral:d14 @dihedral:turn5 $atom:a14 $atom:a15 $atom:a16 $atom:a17 + $dihedral:d15a @dihedral:alpha1 $atom:a15 $atom:a16 $atom:a17 $atom:a18 + $dihedral:d15b @dihedral:alpha2 $atom:a15 $atom:a16 $atom:a17 $atom:a18 + $dihedral:d16a @dihedral:alpha1 $atom:a16 $atom:a17 $atom:a18 $atom:a19 + $dihedral:d16b @dihedral:alpha2 $atom:a16 $atom:a17 $atom:a18 $atom:a19 + $dihedral:d17a @dihedral:alpha1 $atom:a17 $atom:a18 $atom:a19 $atom:a20 + $dihedral:d17b @dihedral:alpha2 $atom:a17 $atom:a18 $atom:a19 $atom:a20 + $dihedral:d18a @dihedral:alpha1 $atom:a18 $atom:a19 $atom:a20 $atom:a21 + $dihedral:d18b @dihedral:alpha2 $atom:a18 $atom:a19 $atom:a20 $atom:a21 + $dihedral:d19a @dihedral:alpha1 $atom:a19 $atom:a20 $atom:a21 $atom:a22 + $dihedral:d19b @dihedral:alpha2 $atom:a19 $atom:a20 $atom:a21 $atom:a22 + $dihedral:d20a @dihedral:alpha1 $atom:a20 $atom:a21 $atom:a22 $atom:a23 + $dihedral:d20b @dihedral:alpha2 $atom:a20 $atom:a21 $atom:a22 $atom:a23 + $dihedral:d21a @dihedral:alpha1 $atom:a21 $atom:a22 $atom:a23 $atom:a24 + $dihedral:d21b @dihedral:alpha2 $atom:a21 $atom:a22 $atom:a23 $atom:a24 + $dihedral:d22a @dihedral:alpha1 $atom:a22 $atom:a23 $atom:a24 $atom:a25 + $dihedral:d22b @dihedral:alpha2 $atom:a22 $atom:a23 $atom:a24 $atom:a25 + $dihedral:d23a @dihedral:alpha1 $atom:a23 $atom:a24 $atom:a25 $atom:a26 + $dihedral:d23b @dihedral:alpha2 $atom:a23 $atom:a24 $atom:a25 $atom:a26 + $dihedral:d24a @dihedral:alpha1 $atom:a24 $atom:a25 $atom:a26 $atom:a27 + $dihedral:d24b @dihedral:alpha2 $atom:a24 $atom:a25 $atom:a26 $atom:a27 + } + + # All consecutively bonded triplets of atoms same 3-body bond-angle + # interaction parameters. Of coarse, we could specify them all explicitly + # (as we did for the dihedrals above), but I wanted to show how to specify + # angles by atom type instead. (You can do this for dihedrals & impropers + # also.) + + # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type + + write_once("Data Angles By Type") { + @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* + } + + # (The "*" is a wildcard character. I use "*" to denote any atom-type or + # bond-type which is defined within the current namespace: 1beadUnfrustrated) + + + # 2-body (non-bonded) interactions: + # + # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) + # + # i j pairstylename eps sig K L + # + write_once("In Settings") { + pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 + pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 + pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 + pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 + pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 + pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 + } + + + # 2-body (bonded) interactions: + # + # Ubond(r) = (k/2)*(r-0)^2 + # + # The corresponding command is: + # + # bond-Type bondstylename k r0 + + write_once("In Settings") { + bond_coeff @bond:backbone harmonic 100.0 1.0 + } + + # 3-body interactions in this example are listed by atomType and bondType + # The atomIDs involved are determined automatically. The forumula used is: + # + # Uangle(theta) = (k/2)*(theta-theta0)^2 + # (k in kcal/mol/rad^2, theta0 in degrees) + # + # angle-Type anglestylename k theta0 + + write_once("In Settings") { + angle_coeff @angle:backbone harmonic 13.3333333333 105.0 + } + + # 4-body interactions in this example are listed by atomType and bondType + # The atomIDs involved are determined automatically. The forumula used is: + # + # Udihedral(phi) = K * (1 + cos(n*phi - d)) + # + # The d parameter is in degrees, K is in kcal/mol/rad^2. + # + # The corresponding command is: + # + # dihedral_coeff dihedralType dihedralstylename K n d w + # ("w" is the weight for 1-4 pair interactions, which we set to 0) + + # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d + # parameters. I'm hoping this will be fixed eventually. + + write_once("In Settings") { + # Correct version: + #dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57.2957795 0.0 + # Replacing with + dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57 0.0 + # Correct version: + #dihedral_coeff @dihedral:alpha2 charmm 0.375 2 114.591559 0.0 + # Replacing with + dihedral_coeff @dihedral:alpha2 charmm 0.375 2 115 0.0 + dihedral_coeff @dihedral:beta1 charmm -1.5 1 180 0.0 + dihedral_coeff @dihedral:beta2 charmm 0.375 2 360 0.0 + dihedral_coeff @dihedral:turn1 charmm -3.0 1 90 0.0 + # Correct version: + # dihedral_coeff @dihedral:turn2 charmm -3.0 1 11.4591559 0.0 + # Replacing with + dihedral_coeff @dihedral:turn2 charmm -3.0 1 11 0.0 + dihedral_coeff @dihedral:turn3 charmm -3.0 1 -90 0.0 + dihedral_coeff @dihedral:turn4 charmm 0.0 1 0 0.0 + dihedral_coeff @dihedral:turn5 charmm 0.0 1 0 0.0 + } + + write_once("In Settings") { + # Optional: define the atoms in the "proteins" group + group proteins type @atom:B + group proteins type @atom:L + group proteins type @atom:N + } + + # LAMMPS has many available force field styles (and atom styles). + # Here, we pick the ones which work well for this molecular model: + + write_once("In Init") { + # --- Default options for the "1BeadUnfrustrated" protein model --- + # --- (These can be overridden later.) --- + units lj + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid charmm + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) + } + +} # 1beadUnfrustrated + diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt new file mode 100644 index 0000000000..cbc8fe217c --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt @@ -0,0 +1,45 @@ +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/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt new file mode 100644 index 0000000000..5ebe6efb88 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt @@ -0,0 +1,11 @@ +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/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min new file mode 100644 index 0000000000..8eb3a03cbb --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min @@ -0,0 +1,19 @@ +# -- 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/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt new file mode 100644 index 0000000000..e49206ee3a --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt @@ -0,0 +1,46 @@ +# -- 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/protein_folding_examples/1beadProtSci2010/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README.txt new file mode 100644 index 0000000000..03361928e1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README.txt @@ -0,0 +1,44 @@ +# -------- 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/protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_run.sh new file mode 100755 index 0000000000..4b0229453e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_run.sh @@ -0,0 +1,31 @@ +# 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/protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_setup.sh new file mode 100755 index 0000000000..886551ffb3 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_setup.sh @@ -0,0 +1,23 @@ +# 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/protein_folding_examples/1beadProtSci2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg new file mode 100644 index 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z)f*{8YTX`Pm?M%kUlZ>q@k?}^Tarzcw11S-FlpkFl}b~vKt1&9T;6vP9m-mV zL5gz-OxVL?;1-0=Y=CAGyC0POU{0-RrhPiZ(QAq$FGX&dAC!Zk0EWbT0H9@~b~GOy z1OyRj=giE!#3-te1Vd_g{-^w_;jDXlqU1<|=5W=P_;M`-#QrF)0|jm{V3R^HJ4ac_ zI*X~;dgFD?RMT@9nA>;{rD~a8ebj!v?0SS(xV8Wk!GNwQx_03u2~FmrR|*s(SQL6> zE$P|ps^?sF7*|@pBa4d@$cRkhe;Vlj^H3>H;xd#f93d3N9iuu~T#`i^Tb<^0llJ}P ze^{&xT6<~o&PxYX92@|xdov~VkGmFv+36}Zx#9x~&e6Fb4&Yag3CzZ<{b6Z})dfj$ zochXx^9JCbA)YBMF4J0jr;(9{>Q}=|w#KoOG`QU(Ra4d5jYG5-d~XC|9B!ngOWswahd95>w+99AE*X~vso zl)e_i65ql5Ry-teYRAE_x;K6Ria3=7%koh#DrXs}Ui<#E{B`1P#{6e+hj~pq1vtdZ zYD7cwQe}++BJj*L$N7viOZmO(=2Z3GJtXx)uduC7C%=kV=XXlqT8!h~pLOA*O5v%b z0%4%g3H|(uDs!BO8iztBy0Fikv3GNn+oLK=6Hs=_w>52xchOX%%|9+#&|2_s${`<=K zAL-Noti}I+8*1Hp=*!yj>QJFQA;O#`T~oW1N)2+yao96gK*A+OjPe43P8g+lz;$D^ ziAIZG_#x~gJd|J=;2}hUf` rQ-K(`lF|6BzHoh{rO~aj1Xq=?NCH(548%ELNIlvA2BYlzZ|?sAL1zu) literal 0 HcmV?d00001 diff --git a/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt new file mode 100644 index 0000000000..9b4ff25354 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt @@ -0,0 +1,274 @@ +# 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/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh new file mode 100755 index 0000000000..852b9b76f2 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh @@ -0,0 +1,13 @@ +# 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/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt new file mode 100644 index 0000000000..82bc8c5c43 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/README.txt @@ -0,0 +1,13 @@ +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/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt new file mode 100644 index 0000000000..d57186bee7 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm/1beadProtSci2010.lt @@ -0,0 +1,411 @@ +# 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/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt new file mode 100644 index 0000000000..a0e305f844 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2/1beadProtSci2010.lt @@ -0,0 +1,385 @@ +# 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/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt new file mode 100644 index 0000000000..6300c4ce3f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt @@ -0,0 +1,12 @@ +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/protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min new file mode 100644 index 0000000000..8eb3a03cbb --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min @@ -0,0 +1,19 @@ +# -- 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/protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt new file mode 100644 index 0000000000..a0f02dc738 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt @@ -0,0 +1,44 @@ +# -- 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/vesicle_Brannigan2005+Bellesia2010/README.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt new file mode 100644 index 0000000000..990c6f2f56 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README.txt @@ -0,0 +1,114 @@ + 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/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt new file mode 100644 index 0000000000..f1b1904a8d --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_WARNING.txt @@ -0,0 +1,20 @@ +WARNING: + + This is not a realistic simulation of proteins in a lipid membrane. This +example was only intented to be a technical demonstration to show 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. I did +not take the extra time to do this. If you have suggestions for changes, +please email me (jewett.aij at gmail dot com). + + In addition, I have noticed that newer versions of PACKMOL do not +always succeed at generating a spherical vesicle in a reasonable amount of time. +(You may have to play with the .inp files in the packmol_files directory + to get PACKMOL to produce any files at all. + +(NOTE: This example also demonstrantes how to use an external program + ("packmol") to generate the coordinates for the atoms in the system. + PLEASE USE "packmol", NOT "ppackmol". -the parallel version of "packmol". + This is because "ppackmol" is more likely to get caught in infinite loops.) + diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh new file mode 100755 index 0000000000..fcc87a6bf4 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_run.sh @@ -0,0 +1,24 @@ +# --- 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/vesicle_Brannigan2005+Bellesia2010/README_setup.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh new file mode 100755 index 0000000000..fa3986e737 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_setup.sh @@ -0,0 +1,69 @@ +# 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 can be a very slow process.) + +# check if packmol exists before running +if ! hash packmol 2>/dev/null; then + echo "packmol not found. This example cannot be run." + exit 1 +fi + +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 (an .xyz file) + # 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 + + + # NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the parallel + # version of packmol using OpemMP. This example has NOT been tested + # with "ppackmol". Our impression was that the "ppackmol" version + # is more likely to get stuck in an infinite loop. -Andrew 2015-8) + + + # Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates + # in all the atoms of all the molecules. Later we will run moltemplate.sh + # using the "-xyz ../system.xyz" command line argument. That will instruct + # moltemplate to look for a file named "system.xyz" in the parent directory. + # So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it + # to this directory so that later moltemplate.sh can find it. + + mv -f step3_outerlayer.xyz ../system.xyz +cd .. + + + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh -xyz ../system.xyz system.lt + + # This will generate various files with names ending in *.in* and *.data. + # These files are the input files directly read by LAMMPS. Move them to + # the parent directory (or wherever you plan to run the simulation). + + mv -f system.in* system.data ../ + + # The "table_int.dat" file contains tabular data for the lipid INT-INT atom + # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, + # so I might look for a way to get rid of it later.) + cp -f table_int.dat ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/images/vesicle_membrane+protein_L.jpg new 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 literal 0 HcmV?d00001 diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt new file mode 100644 index 0000000000..2e510ebd9e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010.lt @@ -0,0 +1,233 @@ +# 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=4.8 Angstroms. 4.8/6 = 0.8) + + 4HelixInsideOut.scale(0.8) + + # 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 4.8 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 4.8 1 -1 + pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 + pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 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 4.8 + } + + + # 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/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt new file mode 100644 index 0000000000..38b1b48f88 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/1beadProtSci2010_variations.lt @@ -0,0 +1,225 @@ +### 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=4.8 Angstroms. 4.8/6.0 = 0.8) + + 4SheetBarrel.scale(0.8) + 4HelixBundle.scale(0.8) + 4HelixBundleLoose.scale(0.8) + 4HelixInsideOutLoose.scale(0.8) + 4HelixPlanar.scale(0.8) + + # 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/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt new file mode 100644 index 0000000000..24be50aced --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/CGLipidBr2005.lt @@ -0,0 +1,196 @@ +# 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/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh new file mode 100755 index 0000000000..a5590ffa00 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/README.sh @@ -0,0 +1,22 @@ +# 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 system.lt -xyz ../system.xyz + diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py new file mode 100755 index 0000000000..1158a9cf75 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py @@ -0,0 +1,29 @@ +#!/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/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py new file mode 100755 index 0000000000..e7f0fe462e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py @@ -0,0 +1,70 @@ +#!/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/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt new file mode 100644 index 0000000000..f73c0d5f1d --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/system.lt @@ -0,0 +1,166 @@ +# Description: +# +# This example shows how to build a multicomponent spherical vesicle. +# The lipid bilayer is composed of two different lipids (DPPC and DLPC), +# The vesicle contains 120 trans-membrane protein inclusions. +# +# The DPPC lipid model is described here: +# G. Brannigan, P.F. Philips, and F.L.H. Brown, +# Physical Review E, Vol 72, 011915 (2005) +# The protein model is described here: +# G. Bellesia, AI Jewett, and J-E Shea, +# Protein Science, Vol19 141-154 (2010) +# The new DLPC model is a truncated version of DPPC, +# (Its behaviour has not been rigorously tested.) +# Note that 50%/50% mixtures of DPPC & DLPC are commonly used to +# build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 +# +# NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below) +# +# NOTE: +# This example may require additional features to be added to LAMMPS. +# If LAMMPS complains about an "Invalid pair_style", then copy the code +# in the "additional_lammps_code" directory into your LAMMPS "src" directory +# and recompile LAMMPS. + +# First, load the definitions of the molecules we will need: + +import "CGLipidBr2005.lt" +using namespace CGLipidBr2005 + +import "1beadProtSci2010.lt" +using namespace 1beadProtSci2010 + +# PREREQUISITES: +# Coordinates for the molecules in this example are loaded from an .XYZ file +# created by PACKMOL. This must be done in advance. (See ../packmol_files/) +# +# The XYZ file was created by PACKMOL in 3 steps: +# (Add the proteins, then pack lipids in the inner & outer layers around them.) +# +# step1) Creae 120 proteins. Distribute them on the surface of the sphere. +# +# step2) Keeping the coordinates from step1 fixed, +# a) first we add 9500 DPPC lipids to the inner monolayer +# b) then we add 9500 DLPC lipids to the inner monolayer +# +# step3) Keeping the coordinates from steps 1 and 2 fixed, +# a) first we add 12500 DPPC lipids to the outer monolayer +# b) then we add 12500 DLPC lipids to the outer monolayer +# +# The order that molecules are created in moltemplate should match the order +# they appear in the final XYZ file created by PACKMOL. (See above.) +# Consequently I instantiate the molecules in the same order here: + + +# Step 1) ---- protein inclusions ---- + +proteins = new 4HelixInsideOut [120] + +# Step 2a) ---- inner monolayer ---- +dppc_in = new DPPC [9500] +# Step 2b) +dlpc_in = new DLPC [9500] + +# Step 3a) ---- outer monolayer ---- +dppc_out = new DPPC [12500] +# Step 3b) +dlpc_out = new DLPC [12500] + + + +# ------------------ boundary conditions -------------------- + +write_once("Data Boundary") { + -500.0 500.0 xlo xhi + -500.0 500.0 ylo yhi + -500.0 500.0 zlo zhi +} + + +# -------- 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). Lorentz-Berthelot 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 7.5 1 -1 + pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + + # We want the interactions between hydrophobic residues and atoms in + # the interior of the lipid 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 7.5 1 -1 + + # All other interactions between proteins and lipids are steric. + pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 + + + # 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. This might not be 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 + + # 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 6.0 0.4 -1 + + # However these hydrophilic amino acids are not attracted 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/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat new file mode 100644 index 0000000000..b0d651d67f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/moltemplate_files/table_int.dat @@ -0,0 +1,1139 @@ +# 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 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b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/README.sh @@ -0,0 +1,33 @@ +# Here we generate the starting coordinates of the simulation +# using PACKMOL. + + + +# 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 (an .xyz file) +# 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 + + +# NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the +# parallel-version of packmol using OpemMP. This example has NOT been +# tested with "ppackmol". Our impression was that the "ppackmol" +# version is more likely to get stuck in an infinite loop. -Andrew 2015-8) + + +# Step3 creates a file named "step3_outerlayer.xyz" containing the coordinates +# in all the atoms of all the molecules. Later we will run moltemplate.sh +# using the "-xyz ../system.xyz" command line argument. That will instruct +# moltemplate to look for a file named "system.xyz" in the parent directory. +# So I rename the "step3_outerlayer.xyz" file to "system.xyz", and move it +# to this directory so that later moltemplate.sh can find it. + +mv -f step3_outerlayer.xyz ../system.xyz + diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp new file mode 100644 index 0000000000..abb48db7d6 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step1_proteins.inp @@ -0,0 +1,49 @@ +# 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/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp new file mode 100644 index 0000000000..9f61960f2e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step2_innerlayer.inp @@ -0,0 +1,70 @@ +# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE + +# Step 2: Pack the lipids in the inner monolayer around the proteins from step1. +# +# ----- Run using: ----- +# packmol < step2_innerlayer.inp +# (This takes about 90 minutes on an Intel i7 processor) + + +# ----- Settings: ----- + +# All the atoms from diferent molecules will be at least 5.5 Angstrons apart +tolerance 5.5 +# (Setting "discale" to 1.4 increases the typical separation +# distance to approximately 1.4*5.5 = 7.7 Angstroms.) +discale 1.4 +# The other parameters below are optional: +nloop 10000 +maxit 20 +seed 12345 +sidemax 3000.0 +# What fraction of the molecules are moved during "large moves"? (default 0.05) +movefrac 0.05 + + +# The output file name + +output step2_innerlayer.xyz + +# File types are in xyz format + +filetype xyz + + +# The proteins whose position we determined earlier in step 1 +# will be frozen in place during this step. + +structure step1_proteins.xyz + number 1 + fixed 0. 0. 0. 0. 0. 0. +end structure + + +# 9500 DPPC lipids will be put in a shell with their hydrophilic heads +# (atom 1) pointing inwards, and their tails (atom 5) pointing outwards. + + +structure DPPC.xyz + number 9500 + atoms 1 + inside sphere 0. 0. 0. 270.0 + end atoms + atoms 5 + outside sphere 0. 0. 0. 295.0 + end atoms +end structure + +# 9500 DLPC lipids will be put in a shell with their hydrophilic heads +# (atom 1) pointing inwards, and their tails (atom 4) pointing outwards. + +structure DLPC.xyz + number 9500 + atoms 1 + inside sphere 0. 0. 0. 273.0 + end atoms + atoms 4 + outside sphere 0. 0. 0. 295.0 + end atoms +end structure + diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp new file mode 100644 index 0000000000..bed1c04246 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/packmol_files/step3_outerlayer.inp @@ -0,0 +1,70 @@ +# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE + +# Step 3: Pack the lipids in the outer monolayer around the proteins from step1. +# +# ----- Run using: ----- +# packmol < step3_outerlayer.inp +# (This takes about 4 hours on an Intel i7 processor) + + +# ----- Settings: ----- + +# All the atoms from diferent molecules will be at least 5.5 Angstrons apart +tolerance 5.5 +# (Setting "discale" to 1.4 increases the typical separation +# distance to approximately 1.4*5.5 = 7.7 Angstroms.) +discale 1.4 +# The other parameters below are optional: +nloop 10000 +maxit 20 +seed 12345 +sidemax 3000.0 +# What fraction of the molecules are moved during "large moves"? (default 0.05) +movefrac 0.05 + + +# The output file name + +output step3_outerlayer.xyz + +# File types are in xyz format + +filetype xyz + + +# The proteins and lipids whose position we determined earlier in steps 1-2 +# will be frozen in place during this step. + +structure step2_innerlayer.xyz + number 1 + fixed 0. 0. 0. 0. 0. 0. +end structure + + +# 12500 DPPC lipids will be put in a shell with their hydrophilic heads +# (atom 1) pointing outwards, and their tails (atom 5) pointing inwards. + + +structure DPPC.xyz + number 12500 + atoms 5 + inside sphere 0. 0. 0. 310.0 + end atoms + atoms 1 + outside sphere 0. 0. 0. 336.0 + end atoms +end structure + +# 12500 DLPC lipids will be put in a shell with their hydrophilic heads +# (atom 1) pointing outwards, and their tails (atom 4) pointing inwards. + +structure DLPC.xyz + number 12500 + atoms 4 + inside sphere 0. 0. 0. 313.0 + end atoms + atoms 1 + outside sphere 0. 0. 0. 332.0 + end atoms +end structure + diff --git a/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min new file mode 100644 index 0000000000..25ed25ad77 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.min @@ -0,0 +1,50 @@ +# -------- 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/vesicle_Brannigan2005+Bellesia2010/run.in.nvt b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt new file mode 100644 index 0000000000..dee8526a01 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/vesicle_Brannigan2005+Bellesia2010/run.in.nvt @@ -0,0 +1,66 @@ +# -------- 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. +# 6) Minimize the system using: +# lmp_mpi -i run.in.npt +# (assuming "lmp_mpi" is the name of the lammps binary you created in step 5) +# +# 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 new file mode 100644 index 0000000000..83a733e1f9 --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_FIRST.txt @@ -0,0 +1,83 @@ +########################################################### +# 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 new file mode 100755 index 0000000000..4bb42d7ea6 --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step1_run_ltemplify.sh @@ -0,0 +1,13 @@ +#!/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 new file mode 100755 index 0000000000..c236489936 --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step2_run_moltemplate.sh @@ -0,0 +1,22 @@ +# --- 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 + +# (Note: If you have VMD installed, try this instead:) +# moltemplate.sh system.lt -vmd + + +# Moltemplate 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 new file mode 100755 index 0000000000..6a3f57fac5 --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_step3_run_lammps.sh @@ -0,0 +1,16 @@ +# --- 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 new file mode 100644 index 0000000000..82315d2bde --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualize.txt @@ -0,0 +1,50 @@ + + ------- 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 new file mode 100644 index 0000000000..1f18ff4aef --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data @@ -0,0 +1,1157 @@ +Created by Aysun Itai and modified by Andrew Jewett +NOTE: This file has been extensively modified. +Only the bond connectivity and atomic positions are accurate. + + 101 atoms + 134 bonds + 252 angles + 457 dihedrals + 0 impropers + + 16 atom types + 24 bond types + 50 angle types + 78 dihedral types + 0 improper types + + 0 50 xlo xhi + 0 50 ylo yhi + 0 50 zlo zhi + +Masses + + 1 10.0 + 2 10.0 # atom type names often appear + 3 10.0 # in the comments follwing + 4 10.0 # each line in the Masses section + 5 10.0 + 6 10.0 + 7 10.0 + 8 10.0 + 9 10.0 + 10 10.0 + 11 10.0 + 12 10.0 + 13 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index 0000000000..1f403e2bd0 --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.in @@ -0,0 +1,49 @@ +#Created by Aysun Itai and modified by Andrew Jewett +# NOTE: This file has been extensively modified. +# Only the bond connectivity and atomic positions are accurate. + +units real + +neigh_modify delay 2 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +pair_style lj/charmm/coul/charmm 8.0 10.0 +pair_modify mix arithmetic + +read_data cnad-cnt.data + +pair_coeff 1 1 0.02 4.0 +pair_coeff 2 2 0.02 1.0 # atoms will not interact sterically +pair_coeff 3 3 0.02 2.0 # in this version of the file. +pair_coeff 4 4 0.02 2.0 # (All pair forces and atom names removed) +pair_coeff 5 5 0.02 2.0 +pair_coeff 6 6 0.02 3.0 +pair_coeff 7 7 0.02 3.0 +pair_coeff 8 8 0.02 3.0 +pair_coeff 9 9 0.02 4.0 +pair_coeff 10 10 0.02 4.0 +pair_coeff 11 11 0.02 4.0 +pair_coeff 12 12 0.02 4.0 +pair_coeff 13 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b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_run.sh @@ -0,0 +1,31 @@ +# --- 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 new file mode 100755 index 0000000000..bdd22c1487 --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_setup.sh @@ -0,0 +1,32 @@ +# 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 new file mode 100644 index 0000000000..5f9b27e5bf --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/README_visualize.txt @@ -0,0 +1,64 @@ + ------- 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 new file mode 100644 index 0000000000..e69de29bb2 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 new file mode 100755 index 0000000000..36505562fe --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/README.sh @@ -0,0 +1,11 @@ + +# 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 new file mode 100644 index 0000000000..0ed5103cbb --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/solvate.pdb @@ -0,0 +1,782 @@ +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 new file mode 100644 index 0000000000..019911c19b --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/spce.lt @@ -0,0 +1,52 @@ +# 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 new file mode 100644 index 0000000000..274d8aeb11 --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files/system.lt @@ -0,0 +1,16 @@ +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 new file mode 100644 index 0000000000..4d8af42b5d --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.npt @@ -0,0 +1,48 @@ +# 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 new file mode 100644 index 0000000000..d039a5370f --- /dev/null +++ b/tools/moltemplate/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/run.in.nvt @@ -0,0 +1,61 @@ +# 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 new file mode 100644 index 0000000000..5046c978da --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/README.txt @@ -0,0 +1,59 @@ +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. The purpose of this example is to show how to build large (many-level) +heirarchical objects (a Menger sponge) using moltemplate. + +A Menger sponge is a fractal composed of subunits that resemble a Rubik's-cubes +with a hollow interior: + + ___ + ###| + # #| + ###' + + | + \|/ + V + + _________ + / /| + ######### | + # ## ## # | + ######### | + ### ### | + # # # # | + ### ### | + ######### | + # ## ## #/ + ######### + +In this example, we will build a periodic lattice of Menger sponges. + +The smallest cube subunits consist of 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. + + --- 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 new file mode 100755 index 0000000000..ac42516942 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/README_setup.sh @@ -0,0 +1,29 @@ +# 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 new file mode 100644 index 0000000000..9cf2aa7157 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/README_visualize.txt @@ -0,0 +1,85 @@ + + ------- 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 it is useful to shift the location of the periodic boundary box + and its contents: + + 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. + + (If you want to focus the box on a system of atoms which 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 new file mode 100644 index 0000000000000000000000000000000000000000..bf07914dac8fc5c9e0a6aa8f19befc1a24a3b2ca GIT binary patch literal 2364 zcmb7_c|26>AIHy`&CJ-&jL4E2YqAt$>*iuyT_Ry*xhW%5vNs9|p+#9HKl_@pH9~bK zONz>v1{H;g>`SX9?vPxh+%sD4{rC4h=XGA^^*pcd^L(Dq^L^gWYVYbO09jjDSpXmi z0=wV`SRDY&0VF~Yf-e#d6b2;-ECz$d;IMc+4vWL#MZ`t$!eYWWoG3w5OdNs;5MG2R zL4+jWe@HM0D9A*juy7(Ij1z`i|Ib)$0ti^Z4zNdp1OPz*kpyt{5g-Rk1&{){KLdk8 z3xP;1+$jq;Bar{;0stf$M4&LM{eTGEj)0I50DvoHKXRXM+fkD>)pIA&Px^REfL@1V zD==k}DQEqKS=yZR80t&|N`q>FijfHM_OU`aL1vQmN$)xY|n!;K)L9kQ+ zcKC-D0Eq$-Xbce`Nvxy5g0b*oKr~|IaS`t=Qz+Q4G@<9f>)Fy9nAdd<58^_=jrq}f zBe*JBS+C1Z4z2(4w8cP}qi3z%wcSYdD}kPjDynGE-H6B%se)%oPNp^tvZ{koj}$>q zTDoPUK47qL+u7{7Eze!zXdozkF(&;)MU>M1^x;guu39FQ$i8RP0wVupl`RZ;H0LOJ zuZ+NwRpEVr-9)2*N(K=CfdmnC%oNBJbE@KR4j!><%Ha(%1t;1=3+gl;;JL}&WhDt| zWcj2g!$(|}tcfrDvUVF?`CqQAYhK?VqpT)833Jag{86ALy7C5%SZQ4K%d9TewNhG0ehN+F)0I63jx5o{b()Q~VD~1pQqo*PMO|54E>UuOzm9M$*EM(! z4fb8LcgSYkH)kjjyl1sKqOIg>o=F)^TR!qL;Y4rwRGxn~u)p;{Z_VQjVorW>72QZR z{<62lyhcVw5YB`zcBW>ObM{JrzCY8IKGd3=!`R^1dT_aVVSF=9r0~W20cY3gK#9g^ zh2o3xRkiL2&a@dVH;msWLh6NsQ+1`etH9n(1J6cWy;K_L>d8`-o{V-T;l^$sOZxMA?s|vD z%E&E@sd%6Mm+H|4viEQKR=sb1RNYxRqnCeD>U`EwHyKG68h{t?XD06IVxz^BO{!SEXrA)7^)#d=>SA1VMMyDgpLFBMXOGnSxgYNPW4O#j0rHTEp1_5A@9@-xwB$d;_%%KPisp;N=8m^G>$0#l}lH=t3KpsNX9|) z()u^a({l`la-ld2BTGO7oQ1bai_vpZ*h98FV& z#m4ZZKVIZvi*gYgU%ql$(e-%~&Y0-w2oqks;7Z(?91;0sPiRc)t50qu?Y+B7x0=PP zI;k|q0e~Yvx>x_O+w(!}XVIgF-2K@*ahaIyg1?k^-LsmBDB*x7#u)Jn)sUbkhIrw?kIn8K@C zBP1Z;5tM4By!L|nOUkq_B{5c#sg}xLtrU@ul`EYNeebpVh6Di-Q2$a4go&V_<3TZ_ z(pj;EY(A9Ix#pMv2@t1mYr&*@f->;d3VC9i+S?6WpM~=uK%pDGCMo2^k3dDYy;-@; zsU!@ep}f98A>D8TDe^3tO90cyqDZ4v?PW1Z%7d!qzE0wuD?7Dw`T!Jvt+-VQFe?RQ z`pN!p`{t2CqS9jvAqtDlA6t_l-~qHSu4&7XYg=Ua(j4`ad_ShoL-KuH7Zfx>^>O=R zv3N+bjU<($a|zcp@1bZt-i8YbokEpU2fSShid*=e@*S(dX&)OOQI*GlO18rhk-JSw z4ld_%zBX=dJEk(55VS-2Ph2+;PV48-*Y#~WAa3I}W;>lYJ^1Cc-1y-AnNr+7A*nqgj%emnPgHM1{hg4mVF8{MA;I;B08u}0z%>)7W+V@KEG32Y4T!K& zrqIffID`5A0Uk3eFkwo~7A14)>L^F7o+FGNM<-RSKXiz&Xy77ZR>ngZZ)!Z%|30Pn zUB!D99zqK`AK$ucvw`AJJ*_rJi{O4HJDt(iJT_Om(i^CEHE7lXC&sF?P~c$b%#&vI z=ZxqwP1(2VQl4p}D<(I0s%73Zy_QJjL$4n;1oLcc*`d+Hi&?A&VH9-7wu*M^kJ57= zcz*|1AC)vS=jze^O15U&+PH0IbsAsioqiw@H7B7oD({^)rqBFqLx|e=LgdLWV@j4# za;}fzbfUp8_qfhwE>E)Q6CRsn>`faA+!C$xcy-0bEcV;`A1_VGQpSivw#02Sm=tZx z^u%XHEzHveNNSmee`CqLqy$}d2k(ZLVrywj4B}WIt+vr-AyttD RX!NLYjPO&9hb^mp{{YWDqPPG6 literal 0 HcmV?d00001 diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt new file mode 100644 index 0000000000..ce504acd7c --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/images/README.txt @@ -0,0 +1,9 @@ +This is not a simulation of a single menger sponge. +Instead it is a simulation of a periodic lattice of Menger sponges. +(See "../moltemplate_files/system.lt" for details.) +To demonstrate this, several of the images in this directory show the system +after it has been replicated (twice) in the x,y,z directions. 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interior: + _________ + / /| + ######### | + # ## ## # | + ######### | + ### ### | + # # # # | + ### ### | + ######### | + # ## ## #/ + ######### + +There are several ways to build them in moltemplate: +1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete + the 7 interior cubes using the "delete" command. (Each smaller cube is a + similar structure containing an array of 3x3x3 even smaller cubes...) +2) You can define each cube as a list of 20 smaller cubes corresponding to the + cubes that would have remained after deleting the 7 interior cubes. + +Method 1 is a little bit simpler, but method 2 is much more efficient because +it never has to create sub-cubes which will be deleted later. + +This example uses method 1. + +If you are running out of memory, or if moltemplate is taking too long use +method2. It is located in the "memory_efficient_but_ugly_version/" subdirectory. diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt new file mode 100644 index 0000000000..3054a45e01 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt @@ -0,0 +1,64 @@ +# "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/memory_efficient_but_ugly_version/README.txt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt new file mode 100644 index 0000000000..0d4f00eddb --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/README.txt @@ -0,0 +1,29 @@ +A Menger cube is a fractal composed of subunits that resemble +a Rubik's-cubes with a hollow interior: + _________ + / /| + ######### | + # ## ## # | + ######### | + ### ### | + # # # # | + ### ### | + ######### | + # ## ## #/ + ######### + +There are several ways to build them in moltemplate: +1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete + the 7 interior cubes using the "delete" command. (Each smaller cube is a + similar structure containing an array of 3x3x3 even smaller cubes...) +2) You can define each cube as a list of 20 smaller cubes corresponding to the + cubes that would have remained after deleting the 7 interior cubes. + +Method 1 is a little bit simpler, but method 2 is much more efficient because +it never has to create sub-cubes which will be deleted later. + +This example uses method 2. + + + + diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt new file mode 100644 index 0000000000..3054a45e01 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/al_cell.lt @@ -0,0 +1,64 @@ +# "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/memory_efficient_but_ugly_version/menger_cubes.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt new file mode 100644 index 0000000000..797d899a63 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/menger_cubes.lt @@ -0,0 +1,60 @@ +import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell + + + + +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/memory_efficient_but_ugly_version/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt new file mode 100644 index 0000000000..51313b9d7c --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version/system.lt @@ -0,0 +1,33 @@ +# 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. Commenting out: +# +# 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.) 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 new file mode 100644 index 0000000000..afafd46e9f --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt @@ -0,0 +1,34 @@ +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/system.lt b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt new file mode 100644 index 0000000000..75ae976b34 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/moltemplate_files/system.lt @@ -0,0 +1,34 @@ +# 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. Commenting out: +# +# 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.) +# diff --git a/tools/moltemplate/examples/misc_examples/menger_sponge/run.in b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in new file mode 100644 index 0000000000..6b9ad17e6e --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/menger_sponge/run.in @@ -0,0 +1,38 @@ +# ------------------------------- 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_LAMMPS/README.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt new file mode 100644 index 0000000000..3e126b04aa --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README.txt @@ -0,0 +1,23 @@ + 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 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 begin 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_LAMMPS/README_VMD_graphene.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt new file mode 100644 index 0000000000..8bb1bc89f6 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt @@ -0,0 +1,28 @@ + ------- 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_LAMMPS/README_setup.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh new file mode 100755 index 0000000000..cf22ee0fa1 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh @@ -0,0 +1,23 @@ +# 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_LAMMPS/README_visualize.txt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt new file mode 100644 index 0000000000..e2c77bafb5 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt @@ -0,0 +1,76 @@ + ------- 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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zV*Gf<13~WRNPch~e>gD!d$@J~01#jhzSh6iDd5AHqWR^J9ufsXy@35=VD5e(Wt-<5 z74rW8`JcU?{{S%|5&r;uV=%{#Q=!YJ(+4k%W9W`OJR-A5Gxw0h!%YL@1x8hXy9GDE zUuFegS2gFi?>ICdJv^P>wXW_BPY>2U2jefv$DDAs$!#777izyQYs>eQDk7DIdF|L)*w_D!BTIqs6sZli6Z!az~Ko6 zAwsk{q&z@?*C}ksQ9mwhYpj!=H(Y!CBrx6yKQ=uOuC7kcp7Mcmjzj)#e zWrW1xxWxYeDFXihdCn)+cUvh|&QJ2=N7S6ML*sv=8Hhb56k9F-0O^mOe(?xwZhd6( zw~emQ^{2$~v7h_TCHuj@`o)7_x61M!2f6gCe9D+%+xu7Cg8B+8Y> literal 0 HcmV?d00001 diff --git a/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh new file mode 100755 index 0000000000..1f083af18e --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh @@ -0,0 +1,15 @@ +# This directory contains moltemplate files for the "Pyramids of Giza" example. +# (Note: the ground lattice work that appears in some images was not generated +# by moltemplate. 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_LAMMPS/moltemplate_files/graphene.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt new file mode 100644 index 0000000000..3b3e21333f --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt @@ -0,0 +1,61 @@ +# 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_LAMMPS/moltemplate_files/graphene_wall.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt new file mode 100644 index 0000000000..759f0f5d06 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt @@ -0,0 +1,21 @@ +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_LAMMPS/moltemplate_files/pyramids.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt new file mode 100644 index 0000000000..84c2b6f6d1 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt @@ -0,0 +1,283 @@ +# 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_LAMMPS/moltemplate_files/system.lt b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt new file mode 100644 index 0000000000..0c9c50ae9b --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt @@ -0,0 +1,80 @@ +# 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_LAMMPS/run.in b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in new file mode 100644 index 0000000000..a99dfda28f --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/pyramids_vs_LAMMPS/run.in @@ -0,0 +1,68 @@ +# -- 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.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. + +# OPTIONAL: +# For efficient simulation in parallel, try using "fix balance": +# (This will adjust the spatial decomposition as the distribution of +# particles changes over time.) +# http://lammps.sandia.gov/doc/fix_balance.html +# fix fxBalance gMobile balance 1000 1.1 shift 1000 xy 20 1.1 +# Alternatiely, try this: +#fix fxBalance gMobile balance 1000 1.2 rcb + + +# OPTIONAL: Improve efficiency by omitting the calcuation of interactions +# between immobile atoms: + +neigh_modify exclude group gImmobile gImmobile + + +restart 50000 restart_nvt + +run 200000 + +write_data system_after_nvt.data + diff --git a/tools/moltemplate/examples/misc_examples/twelve_days/README.sh b/tools/moltemplate/examples/misc_examples/twelve_days/README.sh new file mode 100644 index 0000000000..c6c839dc58 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/twelve_days/README.sh @@ -0,0 +1,9 @@ +# Try this: + +moltemplate.sh twelve_days.lt + +# Moltemplate is a hierarchical template renderer. It can be used +# to create other kinds of text files which are not related to LAMMPS. +# +# Happy holidays +# -andrew 2016-12-20 diff --git a/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt b/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt new file mode 100644 index 0000000000..6610649cb2 --- /dev/null +++ b/tools/moltemplate/examples/misc_examples/twelve_days/twelve_days.lt @@ -0,0 +1,19 @@ +Msg {write() { On the ${day}th day of Christmas, my true love gave to me: +} +} +Gifts1 {write(){@day partridge in a pear tree. + +}} Gifts2 {write(){@day turtle doves, and +} gifts = new Gifts1 } Gifts3 {write(){@day french hens, +} gifts = new Gifts2 } Gifts4 {write(){@day calling birds, +} gifts = new Gifts3 } Gifts5 {write(){@day golden rings, +} gifts = new Gifts4 } Gifts6 {write(){@day geese a-laying, +} gifts = new Gifts5 } Gifts7 {write(){@day swans a-swimming, +} gifts = new Gifts6 } Gifts8 {write(){@day maids a-milking, +} gifts = new Gifts7 } Gifts9 {write(){@day ladies dancing, +} gifts = new Gifts8 } Gifts10 {write(){@day lords a-leaping, +} gifts = new Gifts9 } Gifts11 {write(){@day pipers piping, +} gifts = new Gifts10 } Gifts12 {write(){@day drummers drumming, +} gifts = new Gifts11 } +Msg1 inherits Msg{g = new Gifts1} Msg2 inherits Msg{g = new Gifts2} Msg3 inherits Msg{g = new Gifts3} Msg4 inherits Msg{g = new Gifts4} Msg5 inherits Msg{g = new Gifts5} Msg6 inherits Msg{g = new Gifts6} Msg7 inherits Msg{g = new Gifts7} Msg8 inherits Msg{g = new Gifts8} Msg9 inherits Msg{g = new Gifts9} Msg10 inherits Msg{g = new Gifts10} Msg11 inherits Msg{g = new Gifts11} Msg12 inherits Msg{g = new Gifts12} +msg1 = new Msg1 msg2 = new Msg2 msg3 = new Msg3 msg4 = new Msg4 msg5 = new Msg5 msg6 = new Msg6 msg7 = new Msg7 msg8 = new Msg8 msg9 = new Msg9 msg10 = new Msg10 msg11 = new Msg11 msg12 = new Msg12 diff --git a/tools/moltemplate/moltemplate/__init__.py b/tools/moltemplate/moltemplate/__init__.py new file mode 100644 index 0000000000..b9601769e1 --- /dev/null +++ b/tools/moltemplate/moltemplate/__init__.py @@ -0,0 +1,18 @@ +from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ + StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ + PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ + WriteVarBindingsFile, StaticObj, InstanceObj, \ + BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render +from .ttree_lex import TtreeShlex, split, LineLex, SplitQuotedString, \ + EscCharStrToChar, SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, \ + HasWildCard, InputError, ErrorLeader, SrcLoc, OSrcLoc, TextBlock, VarRef, \ + VarNPtr, VarBinding, SplitTemplate, SplitTemplateMulti, TableFromTemplate, \ + ExtractCatName, DeleteLinesWithBadVars, TemplateLexer +from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ + ColNames2Coords, ColNames2Vects, ColNames2Vects, data_atoms, data_masses +from .ettree_styles import \ + LinesWSlashes, SplitMultiDelims, SplitAtomLine, \ + iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID +from .ttree_matrix_stack import MultMat, MatToStr, LinTransform, \ + AffineTransform, AffineCompose, CopyMat, ScaleMat, RotMatAXYZ, \ + CrossProd, DotProd, Length, Normalize, RotMatXYZXYZ, MultiAffineStack diff --git a/tools/moltemplate/moltemplate/bonds_by_type.py b/tools/moltemplate/moltemplate/bonds_by_type.py new file mode 100755 index 0000000000..6b36911f21 --- /dev/null +++ b/tools/moltemplate/moltemplate/bonds_by_type.py @@ -0,0 +1,376 @@ +#!/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 + +""" + + +g_program_name = __file__.split('/')[-1] # = 'bonds_by_type.py' +g_date_str = '2016-12-21' +g_version_str = '0.12.0' + + +import sys + +try: + from . import ttree_lex + from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid +except (SystemError, ValueError): + # not installed as a package + import ttree_lex + 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.')) + + 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] + + 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] + + for typepattern, coefftype in typepattern_to_coefftypes: + + # 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]: + (atomid1, atomid2) = bond_pairs[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') + + +def main(): + 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_bond_list = 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_bond_list = 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_bond_list = 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_bond_list, '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) + + return + + +if __name__ == "__main__": + main() diff --git a/tools/moltemplate/moltemplate/charge_by_bond.py b/tools/moltemplate/moltemplate/charge_by_bond.py new file mode 100755 index 0000000000..b8d7c75646 --- /dev/null +++ b/tools/moltemplate/moltemplate/charge_by_bond.py @@ -0,0 +1,397 @@ +#!/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. + + +import sys +import re +from collections import defaultdict + +try: + from . import ttree_lex + from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid +except (SystemError, ValueError): + # not installed as a package + import ttree_lex + from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid + + + +def LookupChargePairs(chargebyatomid, + # bond_ids, + # bond_pairs, + lines_atoms, + lines_bonds, + lines_bond_list, + lines_chargebybond, + atom_style, + section_name, + prefix='', + suffix=''): + # bond_ids_offset=0): + # report_progress = False): + """ + LookupChargePairs() looks up partial-charge pair contributions from the + types of atoms participating in a bond. + + Output: + ...It looks up the corresponding change in the partial charges for + each pair of atoms and stores this in the "chargebyatomid" dictionary. + + 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 charge-pairs-as-a-function-of-atom-types + stored in the lines_chargebybond (from the "Data Bonds By Type" section) + + """ + + 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[:] + bond_pairs = [] + + for ie in range(0, len(lines_bond_list)): + line = lines_bond_list[ie].strip() + if '#' in line: + icomment = line.find('#') + line = (line[:icomment]).strip() + if len(line) == 0: + continue + tokens = ttree_lex.SplitQuotedString(line) + 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.')) + + 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 len(tokens) == 4: + # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) + # bond_types.append(ttree_lex.EscCharStrToChar(tokens[1])) + bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[2]), + ttree_lex.EscCharStrToChar(tokens[3]))) + else: + raise(ttree_lex.InputError('Incorrect number of columns on line ' + + str(ie + 1) + ' of \"' + section_name + '\" section.')) + + # for ie in range(0, len(lines_bonds_atomid_atomid)): + # line = lines_bonds_atomid_atomid[ie].strip() + # if '#' in line: + # icomment = line.find('#') + # line = (line[:icomment]).strip() + # if len(line) == 0: + # continue + # tokens = ttree_lex.SplitQuotedString(line) + # 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.')) + + assert(len(bond_types) == 0) + typepattern_to_chargepairs = [] + warning_unassigned_chargepairs = None + + for i in range(0, len(lines_chargebybond)): + line = lines_chargebybond[i].strip() + if '#' in line: + icomment = line.find('#') + line = (line[:icomment]).strip() + if len(line) > 0: + tokens = ttree_lex.SplitQuotedString(line) + + if (len(tokens) != 4): + raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Charge Pairs By Type\" section of data file.\n' + 'Offending line:\n' + + '\"' + line + '\"\n' + 'Expected 4 columns\n')) + + chargepair = (float(tokens[2]), + float(tokens[3])) + + typepattern = [] + + for typestr in tokens[:2]: + 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_chargepairs.append([typepattern, chargepair]) + + for atomid1, atomid2 in bond_pairs: + + 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] + + for typepattern, chargepair in typepattern_to_chargepairs: + # use string comparisons to check if atom types match the pattern + if ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern): + # ("MatchesAll()" defined in "ttree_lex.py") + chargebyatomid[atomid1] += chargepair[0] + chargebyatomid[atomid2] += chargepair[1] + elif ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern): + chargebyatomid[atomid1] += chargepair[1] + chargebyatomid[atomid2] += chargepair[0] + else: + if not warning_unassigned_chargepairs: + warning_unassigned_chargepairs = (atomid1, atomid2) + + if warning_unassigned_chargepairs: + sys.stderr.write('---------------------------------------------------------------------------\n' + 'Warning: bonds found between atoms with no partial-charge rules.\n' + ' This means that somewhere you are using a force-field\n' + ' which assigns atomic charge according to the bonds these atoms\n' + ' participate in, AND at least one pair of bonded atoms does NOT have\n' + ' a rule defined to assign charges to that pair of atoms.\n' + ' This can happen if there is a problem with the force-field file\n' + ' OR if you are defining the charges for these atoms manually\n' + ' In the later case, it is not a problem.\n' + ' The first bond with this problem is between this pair of atoms:\n' + ' ' + + str(warning_unassigned_chargepairs[0]) + '\n' + ' ' + + str(warning_unassigned_chargepairs[1]) + '\n' + '---------------------------------------------------------------------------\n') + +def main(): + """ + This is is a "main module" wrapper for invoking chargepairs_by_type.py + as a stand alone program. This program: + This program 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 atom charges in LAMMPS input + script format consistent with those types (to the standard out). + + Typical Usage: + + chargepairs_by_type.py -atoms atoms.data \\ + -bonds bonds.data \\ + -chargebybond chargepairs_by_type.data \\ + > list_of_atom_charges.in + + """ + + g_program_name = __file__.split('/')[-1] # = 'charge_pairs_by_type.py' + g_date_str = '2016-12-22' + g_version_str = '0.13.0' + + ####### 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_bond_list = None + fname_chargebybond = 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_bond_list = argv[i + 1] + section_name = "Data Bond List" + del(argv[i:i + 2]) + + elif ((argv[i].lower() == '-chargebybond') or + (argv[i].lower() == '-chargesbybond') or + (argv[i].lower() == '-charge-by-bond') or + (argv[i].lower() == '-charges-by-bond') or + (argv[i].lower() == '-chargepairsbytype') or + (argv[i].lower() == '-chargepairs-by-type') or + (argv[i].lower() == '-charge-pairs-by-type')): + 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_chargebybond = 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][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 = [] + fatoms = open(fname_atoms, 'r') + lines_bonds = [] + lines_bond_list = [] + fbonds = fbond_list = None + try: + if fname_bonds != None: + fbonds = open(fname_bonds, 'r') + lines_bonds = fbonds.readlines() + fbonds.close() + except IOError: + pass + try: + if fname_bond_list != None: + fbond_list = open(fname_bond_list, 'r') + lines_bond_list = fbond_list.readlines() + fbond_list.close() + except IOError: + pass + if ((len(lines_bonds) == 0) and (len(lines_bond_list) == 0)): + sys.stderr.write('Error(' + g_program_name + '): No bonds defined for this system\n' + ' (This error may be a bug in moltemplate.)\n') + fchargebybond = open(fname_chargebybond, 'r') + lines_atoms = fatoms.readlines() + + lines_chargebybond = fchargebybond.readlines() + fatoms.close() + fchargebybond.close() + chargebyatomid = defaultdict(float) + + LookupChargePairs(chargebyatomid, + lines_atoms, + lines_bonds, + lines_bond_list, + lines_chargebybond, + atom_style, + section_name) + + for atomid, charge in chargebyatomid.items(): + sys.stdout.write(' set atom ' + str(atomid) + + ' charge ' + str(charge) + '\n') + + except (ValueError, ttree_lex.InputError) as err: + sys.stderr.write('\n' + str(err) + '\n') + sys.exit(-1) + + + +if __name__ == "__main__": + main() + diff --git a/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py b/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py new file mode 100644 index 0000000000..984dc6415d --- /dev/null +++ b/tools/moltemplate/moltemplate/depreciated/oplsaa_moltemplate.py @@ -0,0 +1,488 @@ +#! /usr/bin/env python +# +# The purpose of this script is to create a moltemplate lt file for the oplsaa. +# forcefield. This will assist researchers in building complex simulations using +# this OPLS-UA and the OPLS-AA forcefields. + +__author__="Jason Lambert" +# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu, and Andrew Jewett) +__version__="0.21" + + + +import sys +import os +from operator import itemgetter + +g_program_name = __file__.split('/')[-1] + +# First make a copy of the \"oplsaa.prm\" file +# (which can be downloaded from the TINKER web site). +# The lines in this file beginning with the word \"atoms\" should +# define the atoms which you plan to put in your simulation. All other +# lines beginning with the word \"atoms\" should be deleted. +# (Leave the other sections of this file alone.) +#""") + + +if sys.version > '3': + import io +else: + import cStringIO + +try: + if sys.version < '2.7': + raise Exception('Error: Using python '+sys.version+'\n'+ + ' Alas, your version of python is too old.\n' + ' You must upgrade to a newer version of python (2.7 or later).') +except Exception as err: + sys.stderr.write('\n\n'+str(err)+'\n') + sys.exit(-1) + + + +#input data from file containing oplsaa force field parameters. +try: + f=open(sys.argv[1],"r") +except: + sys.stderr.write("Error: \n" + " You need to specify a file name as an input argument:\n" + " python oplsaa_moltemplate.py \n" + " (or the file name is specified incorrectly)\n") + sys.exit() + + +sys.stderr.write(g_program_name+", version "+__version__+"\n" + "Reading parameter file...\n") + + +#output lt file +g=open("oplsaa.lt","w") + + + +lines = f.readlines() + + + +# Ignore/Comment out lines before the "## Atom Type Definitions ##" section. + +for i in range(0, len(lines)): + if (lines[i].find("## Atom Type Definitions ##") != -1): + break + else: + lines[i] = '# ' + lines[i] + + +# As of late 2014, there appear to be 906 atom types, but we don't assume this. +# First try to infer out how many atom types there were in the original +# oplsaa.prm file, or at least find an upper bound on the atom-type numbers. +# (Keep track of the maximum value of the first column in the "atom" section.) +max_atomType = 0 +num_atomTypes = 0 +for line in lines: + # skip over text after a # comment character + ic = line.find('#') + if ic != -1: + line = (line[:ic]).strip() + else: + line = line.strip() + # now look for lines beginning with the word "atom" + tokens = line.split() + if ((len(tokens)>2) and (tokens[0] == "atom")): + num_atomTypes += 1 + if (int(tokens[1]) > max_atomType): + max_atomType = int(tokens[1]) + +if num_atomTypes > 25: + sys.stderr.write("\n" + "(Note: If your computer freezes while running "+g_program_name+",\n" + " it could be because you forgot to edit the .prm file.\n" + " The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n" + " types. If you run "+g_program_name+" on this file, it may freeze or\n" + " crash. Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n" + " relevant to your problem. To do that, delete the lines from the .prm\n" + " file beginning with \"atom\" which you do not need.)\n\n") + +#temporary storage file +atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key +#atom=[[10000,10000] for i in range(906)] <- don't assume there are 906 atoms +atom=[[-10000,-10000] for i in range(0,max_atomType+1)] +#charge_by_type={} # lookup charge by atom type +#vdw_by_type={} # lookup epsilon & sigma paramters by atom type +charge_by_type=[0.0 for i in range(0,max_atomType+1)] # lookup charge by atom +vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma + + + +#atom is declared this way so for sorting purposes. +#atom contains the following data upon allocation +#atom[][0]=atom_id( Important for partial charges and non_bonded interactions) +#atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers) +#atom[][2]=atom_mass +#atom[][3]=partial charge +#atom[][4]=non_bonding sigma +#atom[][5]=non_bonding epsilon +#atom[][6]=atom comment +bond=[] +#bond contains the following data +#bond[0]=atom 1 ffid +#bond[1]=atom 2 ffid +#bond[2]=bond spring constant(OPLS-aa compatible) +#bond[3]=equilibrium bond distance(Angstrom) +angle=[] +#angle contains the following data +#angle[0]=atom 1 ffid +#angle[1]=atom 2 ffid +#angle[2]=atom 3 ffid +#angle[3]=spring constant +#angle[4]=equilibrium angle (degrees) +dihedral=[] +#dihedral contains the following data +#dihedral[0]=atom 1 ffid +#dihedral[1]=atom 2 ffid +#dihedral[2]=atom 3 ffid +#dihedral[3]=atom 4 ffid +#dihedral[4]=v1 +#dihedral[5]=v2 +#dihedral[6]=v3 +#dihedral[7]=v4 +improper=[] +#improper[0]=atom 1 ffid +#improper[1]=atom 2 ffid(central atom) +#improper[2]=atom 3 ffid +#improper[3]=atom 4 ffid +#improper[4]=spring coefficient +#improper[5]=equilibrium angle + + +#This section gets all the parameters from the force field file +for line in lines: + + # skip over text after a # comment character + ic = line.find('#') + if ic != -1: + line = (line[:ic]).strip() + else: + line = line.strip() + + if line.find("atom") == 0: + line=line.split() + atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]), + 0.0,0.0,0.0," ".join(line[3:-2])] + elif line.find("vdw") == 0: + line=line.split() + #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])]) + if (int(line[1]) <= max_atomType): + vdw_by_type[int(line[1])] = (float(line[2]),float(line[3])) + elif line.find("bond") == 0: + line=line.split() + bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])]) + elif line.find("angle") == 0: + line=line.split() + angle.append([int(line[1]),int(line[2]),int(line[3]), + float(line[4]),float(line[5])]) + elif line.find("torsion") == 0: + line=line.split() + dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]), + float(line[5]),float(line[8]), float(line[11]), 0.0]) + elif line.find("charge") == 0: + line=line.split() + #charge_temp.append([int(line[1]),float(line[2])]) + if (int(line[1]) <= max_atomType): + charge_by_type[int(line[1])] = float(line[2]) + elif line.find("imptors") == 0: + line=line.split() + improper.append([int(line[1]), int(line[2]), + int(line[3]), int(line[4]), float(line[5]), float(line[6])]) + + +#if len(atom) > 600: +# sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n" +# " (You were supposed to edit out the atoms you don't need.\n" +# " Not doing this may crash your computer.)\n" +# "\n" +# " Proceed? (Y/N): ") +# reply = sys.stdin.readline() +# if find(reply.strip().lower(), 'y') != 0: +# exit(0) + + + +#adding the charge and Lennard Jones parameters to +#to each atom type. +#----------------------------------------------# + +system_is_charged = False + +for i in range(0,len(atom)): + atom_type_num = atom[i][0] + #q = charge_by_type.get(atomTypeNum) + #if q: + # atom[i][3] = q + if atom_type_num != -10000: + q = charge_by_type[atom_type_num] + atom[i][3] = q + if q != 0.0: + # the system has some charged atoms + system_is_charged = True + +for i in range(0,len(atom)): + atom_type_num = atom[i][0] + #vdw_params = vdw_by_type.get(atomTypeNum) + #if vdw_params: + # atom[i][4] = vdw_params[0] + # atom[i][5] = vdw_params[1] + if atom_type_num != -10000: + vdw_params = vdw_by_type[atom_type_num] + atom[i][4] = vdw_params[0] + atom[i][5] = vdw_params[1] + +del(charge_by_type) +del(vdw_by_type) + + + +if system_is_charged: + pair_style = "lj/cut/coul/long" + pair_style_params = "10.0 10.0" + kspace_style = " kspace_style pppm 0.0001\n" +else: + pair_style = "lj/cut" + pair_style_params = "10.0" + kspace_style = "" + +pair_style_command = " pair_style hybrid "+pair_style+" "+pair_style_params+"\n" + + + +#----------------------------------------------------------# +#begin writing content to lt file +g.write("# NOTE: This file was created automatically using:\n" + "# "+g_program_name+" \""+sys.argv[1]+"\"\n\n\n") + +g.write("OPLSAA {\n\n" ) + +#write out the atom masses +#----------------------------------------------------------# +g.write(" write_once(\"Data Masses\"){\n")#checked with gaff +for i,x in enumerate(atom): + if x[0] != -10000: + g.write(" @atom:{} {} #{} partial charge={}\n".format( + x[0],x[2],x[6],x[3])) +g.write(" } #(end of atom masses)\n\n") +#----------------------------------------------------------# + + +#write out the pair coefficients +#----------------------------------------------------------# +g.write(" write_once(\"In Settings\"){\n")#checked with gaff +for i,x in enumerate(atom): + if x[0] != -10000: + fmt = " pair_coeff @atom:{0} @atom:{0} "+pair_style+" {1} {2}\n" + g.write(fmt.format(x[0],x[5],x[4])) +g.write(" } #(end of pair coeffs)\n\n") + +g.write(" write_once(\"In Charges\"){\n")#checked with gaff +for i,x in enumerate(atom): + if x[0] != -10000: + g.write(" set type @atom:{0} charge {1}\n".format(x[0],x[3])) +g.write(" } #(end of atom charges)\n\n") + +#-----------------------------------------------------------# + +# This part of the code creates a lookup dictionary +# that allows you to find every type of atom by its +# force field id. force field id is the id number +# relevant to bonds, angles, dihedrals, and impropers. +# This greatly increases the speed of angle, bond, dihedral +# and improper assignment. +#------------------------------------------------------------# +atom=sorted(atom,key=itemgetter(1)) +atom_ffid=0 +for x in atom: + if x[1]==atom_ffid: + atom_lookup[x[1]].append(x[0]) + elif x[1]>atom_ffid: + atom_lookup[x[1]]=[x[0]] + atom_ffid=x[1] +atom_lookup[0]=["*"] + +#-------------------------------------------------------------# +#writing out the bond coefficients and bond parameters# +#-------------------------------------------------------------# + +# First check if the atoms in system can potentially form bonds +might_have_bonds = False +for x in bond: + for y in atom_lookup.get(x[0],[]): + for z in atom_lookup.get(x[1],[]): + might_have_bonds = True + +if might_have_bonds: + h=open("temp.txt","w+") + g.write(" write_once(\"In Settings\") {\n") + index1=0 + for x in bond: + for y in atom_lookup.get(x[0],[]): + for z in atom_lookup.get(x[1],[]): + #g.write(" bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3])) + # Miguel Gonzales corrected this line to: + g.write(" bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3])) + h.write(" @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z)) + g.write(" } #(end of bond_coeffs)\n\n") + h.seek(0,0) + g.write(" write_once(\"Data Bonds By Type\") {\n") + for line in h.readlines(): + g.write(line) + g.write(" } #(end of bonds by type)\n\n") + del(bond) + h.close() + + +#-----------------------------------------------------------# +#writing out angle coefficients and angles by type.---------# +#-----------------------------------------------------------# + +# First check if the atoms in system can potentially form angle interactions +might_have_angles = False +for x in angle: + for y in atom_lookup.get(x[0],[]): + for z in atom_lookup.get(x[1],[]): + for u in atom_lookup.get(x[2],[]): + might_have_angles = True + +if might_have_angles: + h=open("temp.txt","w+") + g.write(" write_once(\"Data Angles By Type\"){\n") + for x in angle: + for y in atom_lookup.get(x[0],[]): + for z in atom_lookup.get(x[1],[]): + for u in atom_lookup.get(x[2],[]): + #print(y,z,u,x) + #h.write(" angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4])) + # Miguel Gonzales corrected this line: + h.write(" angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4])) + g.write(" @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u)) + + g.write(" } #(end of angles by type)\n\n") + h.seek(0,0) + g.write(" write_once(\"In Settings\" ){\n") + for line in h.readlines(): + g.write(line) + g.write(" } #(end of angle_coeffs)\n\n") + del(angle) + h.close() + +#----------------------------------------------------------# +#writing dihedrals by type and dihedral coefficients-------# +#----------------------------------------------------------# + +# First check if the atoms in system can potentially form dihedral interactions +might_have_dihedrals = False +for x in dihedral: + for y in atom_lookup.get(x[0],[]): + for z in atom_lookup.get(x[1],[]): + for u in atom_lookup.get(x[2],[]): + for v in atom_lookup.get(x[3],[]): + might_have_dihedrals = True + +if might_have_dihedrals: + h=open("temp.txt","w+") + g.write(" write_once(\"Data Dihedrals By Type\") {\n") + #print(atom_lookup) + for x in dihedral: + for y in atom_lookup.get(x[0],[]): + for z in atom_lookup.get(x[1],[]): + for u in atom_lookup.get(x[2],[]): + for v in atom_lookup.get(x[3],[]): + if x[0]!=0 and x[3]!=0: + g.write(" @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) + h.write(" dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(y,z,u,v,x[4],x[5],x[6],x[7])) + elif x[0]==0 and x[3]!=0: + g.write(" @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format( + y,z,u,v)) + h.write(" dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(z,u,v,x[4],x[5],x[6],x[7])) + elif x[0]==0 and x[3]==0: + g.write(" @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) + #h.write(" dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7])) + h.write(" dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7])) + + del(dihedral) + g.write(" } #(end of Dihedrals by type)\n\n") + h.seek(0,0) + g.write(" write_once(\"In Settings\") {\n") + for line in h.readlines(): + g.write(line) + g.write(" } #(end of dihedral_coeffs)\n\n") + h.close() + +#-----------------------------------------------------------------------# +#----writing out improper coefficients and impropers by type------------# +#-----------------------------------------------------------------------# + +# First check if the atoms in system can potentially form improper interactions +might_have_impropers = False +for x in improper: + for y in atom_lookup.get(x[0],[]): + for z in atom_lookup.get(x[1],[]): + for u in atom_lookup.get(x[2],[]): + for v in atom_lookup.get(x[3],[]): + might_have_impropers = True + +if might_have_impropers: + h=open("temp.txt","w+") + g.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") + for x in improper: + for y in atom_lookup.get(x[0],[]): + for z in atom_lookup.get(x[1],[]): + for u in atom_lookup.get(x[2],[]): + for v in atom_lookup.get(x[3],[]): + # Notation: let I,J,K,L denote the atom types ("biotypes") + # listed in the order they appear in the "oplsaa.prm" file. + # (I think J and L are represented by "u" and "v" in the code here.) + # It looks like the "oplsaa.prm" file distributed with tinker + # treats the third atom ("K") as the central atom. + # After checking the code, it appears that the improper angle is + # calculated as the angle between the I,J,K and the J,K,L planes + if x[0]==0 and x[1]==0 and x[3]==0: + g.write(" @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) + h.write(" improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180)) + else: + g.write(" @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) + h.write(" improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180)) + + + g.write(" } #(end of impropers by type)\n\n") + h.seek(0,0) + g.write(" write_once(\"In Settings\") {\n") + for line in h.readlines(): + g.write(line) + g.write(" } #(end of improp_coeffs)\n\n") + h.close() + +#-----------------------------------------------------------------------# + +#This section writes out the input parameters required for an opls-aa simulation +# lammps. + + +g.write(" write_once(\"In Init\") {\n") +g.write(" units real\n") +g.write(" atom_style full\n") +g.write(" bond_style hybrid harmonic\n") +g.write(" angle_style hybrid harmonic\n") +g.write(" dihedral_style hybrid opls\n") +g.write(" improper_style hybrid harmonic\n") +g.write(pair_style_command) +g.write(" pair_modify mix geometric\n") +g.write(" special_bonds lj/coul 0.0 0.0 0.5\n") +g.write(kspace_style) +g.write(" } #end of init parameters\n\n") +g.write("} # OPLSAA\n") +f.close() +g.close() +os.remove("temp.txt") + + +sys.stderr.write("...finished.\n") diff --git a/tools/moltemplate/moltemplate/dump2data.py b/tools/moltemplate/moltemplate/dump2data.py new file mode 100755 index 0000000000..4c122d8eba --- /dev/null +++ b/tools/moltemplate/moltemplate/dump2data.py @@ -0,0 +1,1308 @@ +#!/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. + +g_program_name = 'dump2data.py' +g_date_str = '2017-7-27' +g_version_str = '0.53.0' + +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) + # <--A triplet of integers indicating which columns store coordinate data + self.i_coords = [] + # 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'], + 'body': ['atom-ID', 'atom-type', 'bodyflag', 'mass', 'x', 'y', 'z'], + 'bond': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], + 'charge': ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z'], + 'dipole': ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z', 'mux', 'muy', 'muz'], + 'dpd': ['atom-ID', 'atom-type', 'theta', 'x', 'y', 'z'], + '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'], + 'line': ['atom-ID', 'molecule-ID', 'atom-type', 'lineflag', 'density', 'x', 'y', 'z'], + 'meso': ['atom-ID', 'atom-type', 'rho', 'e', 'cv', 'x', 'y', 'z'], + 'molecular': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], + 'peri': ['atom-ID', 'atom-type', 'volume', 'density', 'x', 'y', 'z'], + 'smd': ['atom-ID', 'atom-type', 'molecule-ID' 'volume', 'mass', 'kernel-radius', 'contact-radius', 'x', 'y', 'z'], + 'sphere': ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z'], + 'template': ['atom-ID', 'molecule-ID', 'template-index', 'template-atom', 'atom-type', 'x', 'y', 'z'], + 'tri': ['atom-ID', 'molecule-ID', 'atom-type', 'triangleflag', 'density', 'x', 'y', 'z'], + 'wavepacket': ['atom-ID', 'atom-type', 'charge', 'spin', 'eradius', 'etag', 'cs_re', 'cs_im', 'x', 'y', 'z'], + 'hybrid': ['atom-ID', 'atom-type', 'x', 'y', 'z'], + # The following styles were removed from LAMMPS as of 2012-3 + 'colloid': ['atom-ID', 'atom-type', 'x', 'y', 'z'], + 'granular': ['atom-ID', 'atom-type', 'diameter', 'density', '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: + ic = line.find('#') + if ic != -1: + line = line[:ic] + line = line.strip() + + 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)): + if atomid in vects: + vxvyvz = vects[atomid][I] + assert((type(vxvyvz) is tuple) and + (len(vxvyvz) == 3)) + 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') + + # 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] + + else: + if 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.') + + # 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') + + return + + +def main(): + 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: + 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('tmp_atom_coords.dat','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] + + # avec, bvec, cvec described here: + # http://lammps.sandia.gov/doc/Section-howto.html#howto_12 + + elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)): + xsu = float(tokens[i_xsu]) # i_xs determined above + ysu = float(tokens[i_ysu]) + zsu = float(tokens[i_zsu]) + + x = float(xlo_str) + xsu * \ + avec[0] + ysu * bvec[0] + zsu * cvec[0] + y = float(ylo_str) + xsu * \ + avec[1] + ysu * bvec[1] + zsu * cvec[1] + z = float(zlo_str) + xsu * \ + avec[2] + ysu * bvec[2] + zsu * cvec[2] + + # Now deal with ix, iy, iz + if (i_ix != -1) 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] + + # NOTE: + # 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 < I_data) and (I_data < len(data_settings.ii_vects)): + break + + i_vx_data += 1 + + if (0 <= I_data) and (I_data < len(data_settings.ii_vects)): + frame_vects[atomid][I_data] = ( + vx_str, vy_str, vz_str) + else: + raise InputError('Error(dump2data): You have a vector coordinate in your dump file named \"' + name_vx + '\"\n' + ' However there are no columns with this name in your data 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.') + + if finished_reading_frame: + + if misc_settings.scale != None: + for atomid in frame_coords: + for d in range(0, 3): + crd = float(frame_coords[atomid][d]) + frame_coords[atomid][d] = str( + crd * misc_settings.scale) + + if len(frame_coords) != frame_natoms: + err_msg = 'Number of lines in \"ITEM: ATOMS\" section disagrees with\n' \ + + ' \"ITEM: NUMBER OF ATOMS\" declared earlier in this file.\n' + raise InputError(err_msg) + + if misc_settings.center_frame: + cm = [0.0, 0.0, 0.0] + for atomid in frame_coords: + for d in range(0, 3): + cm[d] += float(frame_coords[atomid][d]) + for d in range(0, 3): + cm[d] /= float(len(frame_coords)) + for atomid in frame_coords: + for d in range(0, 3): + frame_coords[atomid][d] = "%.7g" % ( + float(frame_coords[atomid][d]) - cm[d]) + frame_coords_ixiyiz[atomid] = ["0", "0", "0"] + + if misc_settings.output_format != 'data': + frame_coords_ixiyiz[atomid] = ["0", "0", "0"] + + # if (num_frames_in == -1): + # if (misc_settings.timestep_str != ''): + # if (float(frame_timestep_str) >= + # 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) + + return + + +if __name__ == '__main__': + main() diff --git a/tools/moltemplate/moltemplate/ettree.py b/tools/moltemplate/moltemplate/ettree.py new file mode 100755 index 0000000000..c8d90c7e42 --- /dev/null +++ b/tools/moltemplate/moltemplate/ettree.py @@ -0,0 +1,580 @@ +#!/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. + +""" +ettree.py + +ettree.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 ESPresSo/TCL. + +The main difference between ettree.py and ttree.py is: +Unlike ttree.py, ettree.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 ESPresSo/TCL 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). +ettree.py understands and can manipulate atomic coordinates. + +Additional ESPresSo/TCL-specific features may be added in the future. + +""" + +import sys + +# Problem: +# One of the python files I need is in a different git repository +# which is linked to the parent directory using "git subtree". +# The result of this is that he python code I need to access is in +# a directory which is outside the current one (in "../moltemplate/src") +# For now, I'm willing to resort to using a hack to import this file. + +import os, inspect +# use this if you want to include modules from a subfolder +# http://stackoverflow.com/questions/279237/import-a-module-from-a-relative-path +cmd_subfolder = os.path.realpath(os.path.abspath(os.path.join(os.path.split(inspect.getfile( inspect.currentframe() ))[0],"..","moltemplate","src"))) +if cmd_subfolder not in sys.path: + sys.path.insert(0, cmd_subfolder) + + +try: + from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ + StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ + PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ + WriteVarBindingsFile, StaticObj, InstanceObj, \ + BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render + from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ + TemplateLexer + from .ettree_styles import espt_delim_atom_fields, \ + LinesWSlashes, SplitMultiDelims, SplitAtomLine, \ + iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID + from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ + LinTransform +except (SystemError, ValueError): + # not installed as a package + from ttree import * + from ttree_lex import * + from ettree_styles import * + from ttree_matrix_stack import * + +try: + unicode +except NameError: + # Python 3 + basestring = unicode = str + + +data_atoms = 'Data Atoms' # <-- The name of the file/section storing Atom data. + + + +class EttreeSettings(BasicUISettings): + """ Currently EttreeSettings is identical to BasicUISettings. + Later on, if I find I need to add custom settings specific to ESPresSoTCL, + I will add them here. + (See "class LttreeSettings" in "lttree.py" for comparison.) + + """ + + def __init__(self, + user_bindings_x=None, + user_bindings=None, + order_method='by_command'): + + BasicUISettings.__init__(self, + user_bindings_x, + user_bindings, + order_method) + + + +def EttreeParseArgs(argv, settings): + """ + This function currently does nothing except invoke BasicUIParseArgs() + (and throw an error message if the user forgot to specify an file name). + Later on, if I think of some command-line arguments specific + to ESPresSo(tcl), then I will deal with them here. + (See the "LttreeParseArgs()" function in "lttree.py" for comparison.) + + """ + + BasicUIParseArgs(argv, settings) + + # Loop over the remaining arguments not processed yet. + # These arguments are specific to the ettree.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][0] == '-') and (__name__ == "__main__")): + #elif (__name__ == "__main__"): + raise InputError('Error('+__file__+'):\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: + # Parse text from the file named argv[1] + settings.lex.infile = argv[1] + settings.lex.instream = open(argv[1], 'r') + 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('+__file__+'):\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') + + + + + +def TransformAtomText(text, matrix): + """ Apply transformations to the coordinates and other vector degrees + of freedom stored in the atom declaration section. + 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') <-- this does not work because a backslash at + # the end of a line can merge multiple lines + + lines = [line for line in LinesWSlashes(text)] # <-- handles backslashes + for i in range(0, len(lines)): + line = lines[i] + tokens = SplitAtomLine(line) + if len(tokens) > 0: + x0 = [0.0, 0.0, 0.0] + x = [0.0, 0.0, 0.0] + for icrd in iEsptAtomCoords(tokens): + coords_str = tokens[icrd].split() + for d in range(0,3): + x0[d] = float(coords_str[d]) + AffineTransform(x, matrix, x0) # x = matrix * x0 + b + for d in range(0,3): # ("b" is part of "matrix") + coords_str[d] = str(x[d]) + tokens[icrd] = ' '.join(coords_str) + + for ivect in iEsptAtomVects(tokens): + coords_str = tokens[ivect].split() + for d in range(0,3): + x0[d] = float(coords_str[d]) + LinearTransform(x, matrix, x0) # x = matrix * x0 + for d in range(0,3): + coords_str[d] = str(x[d]) + tokens[ivect] = ' '.join(coords_str) + line = ' '.join(tokens) + lines[i] = line + return '\n'.join(lines)+'\n' + + +# NOT IMPLEMENTED YET: +def CalcCM(text_Atoms, + text_Masses=None, + settings=None): + # FILL IN THE CONTENTS OF THIS FUNCTION LATER + xcm = [0.0, 0.0, 0.0] + return xcm + + + +def _ExecCommands(command_list, + index, + global_files_content, + settings, + matrix_stack, + current_scope_id=None, + substitute_vars=True): + """ + _ExecCommands(): + The argument "commands" is a nested list of lists of + "Command" data structures (defined in ttree.py). + + Carry out the write() and write_once() commands (which + write out the contents of the templates contain inside them). + Instead of writing the files, save their contents in a string. + + The argument "global_files_content" should be of type defaultdict(list) + It is an associative array whose key is a string (a filename) + and whose value is a lists of strings (of rendered templates). + + """ + files_content = defaultdict(list) + postprocessing_commands = [] + + while index < len(command_list): + command = command_list[index] + index += 1 + + # For debugging only + # sys.stderr.write(str(command)+'\n') + + if isinstance(command, PopCommand): + assert(current_scope_id != None) + if command.context_node == None: + command.context_node = current_scope_id + if isinstance(command, PopRightCommand): + matrix_stack.PopRight(which_stack = command.context_node) + elif isinstance(command, PopLeftCommand): + matrix_stack.PopLeft(which_stack = command.context_node) + else: + assert(False) + + elif isinstance(command, PushCommand): + assert(current_scope_id != None) + if command.context_node == None: + command.context_node = current_scope_id + # Some commands are post-processing commands, and must be + # carried out AFTER all the text has been rendered. For example + # the "movecm(0,0,0)" waits until all of the coordinates have + # been rendered, calculates the center-of-mass, and then applies + # a translation moving the center of mass to the origin (0,0,0). + # We need to figure out which of these commands need to be + # postponed, and which commands can be carried out now. + # ("now"=pushing transformation matrices onto the matrix stack). + # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY + transform_list = command.contents.split('.') + transform_blocks = [] + i_post_process = -1 + # Example: Suppose: + #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)' + # then + #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)'] + # Note: the first command 'rot(30,0,0,1)' is carried out now. + # The remaining commands are carried out during post-processing, + # (when processing the "ScopeEnd" command. + # + # We break up the commands into "blocks" separated by center- + # of-mass transformations ('movecm', 'rotcm', or 'scalecm') + # + # transform_blocks = ['.rot(30,0,0,1)', + # '.movecm(0,0,0).rot(45,1,0,0)', + # '.scalecm(2.0).move(-2,1,0)'] + + i = 0 + while i < len(transform_list): + transform_block = '' + while i < len(transform_list): + transform = transform_list[i] + i += 1 + if transform != '': + transform_block += '.' + transform + transform = transform.split('(')[0] + if ((transform == 'movecm') or + (transform == 'rotcm') or + (transform == 'scalecm')): + + #break + + raise InputError("Error: center-of-mass transformations are not yet implemented\n" + " Avoid using \""+transform+"()\" transformations.\n") + + transform_blocks.append(transform_block) + + if len(postprocessing_commands) == 0: + # The first block (before movecm, rotcm, or scalecm) + # can be executed now by modifying the matrix stack. + if isinstance(command, PushRightCommand): + matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'), + command.srcloc, + which_stack=command.context_node) + elif isinstance(command, PushLeftCommand): + matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'), + command.srcloc, + which_stack=command.context_node) + # Everything else must be saved for later. + postprocessing_blocks = transform_blocks[1:] + else: + # If we already encountered a "movecm" "rotcm" or "scalecm" + # then all of the command blocks must be handled during + # postprocessing. + postprocessing_blocks = transform_blocks + + for transform_block in postprocessing_blocks: + assert(isinstance(block, basestring)) + if isinstance(command, PushRightCommand): + postprocessing_commands.append(PushRightCommand(transform_block, + command.srcloc, + command.context_node)) + elif isinstance(command, PushLeftCommand): + postprocessing_commands.append(PushLeftCommand(transform_block, + command.srcloc, + command.context_node)) + + + elif isinstance(command, WriteFileCommand): + + # --- Throw away lines containin references to deleted variables:--- + + # First: To edit the content of a template, + # you need to make a deep local copy of it + tmpl_list = [] + for entry in command.tmpl_list: + if isinstance(entry, TextBlock): + tmpl_list.append(TextBlock(entry.text, + entry.srcloc)) #, entry.srcloc_end)) + else: + tmpl_list.append(entry) + + + # --- Now throw away lines with deleted variables --- + + DeleteLinesWithBadVars(tmpl_list) + + # --- Now render the text --- + text = Render(tmpl_list, + substitute_vars) + + # ---- Coordinates of the atoms, must be rotated + # and translated after rendering. + # In addition, other vectors (dipoles, ellipsoid orientations) + # must be processed. + # This requires us to re-parse the contents of this text + # (after it has been rendered), and apply these transformations + # before passing them on to the caller. + if command.filename == data_atoms: + text = TransformAtomText(text, matrix_stack.M) + + files_content[command.filename].append(text) + + + elif isinstance(command, ScopeBegin): + + if isinstance(command.node, InstanceObj): + if ((command.node.children != None) and + (len(command.node.children) > 0)): + matrix_stack.PushStack(command.node) + + # "command_list" is a long list of commands. + # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose + # the commands which are issued for a single class or + # class instance. _ExecCommands() carries out the commands for + # a single class/instance. If we reach a ScopeBegin(), + # then recursively process the commands belonging to the child. + index = _ExecCommands(command_list, + index, + files_content, + settings, + matrix_stack, + command.node, + substitute_vars) + + elif isinstance(command, ScopeEnd): + if 'Data Atoms' in files_content: + for ppcommand in postprocessing_commands: + if 'Data Masses' in files_content: + pass + #xcm = CalcCM(files_content['Data Atoms'], + # files_content['Data Masses'], + # settings) + else: + pass + #xcm = CalcCM(files_content['Data Atoms']) + + if isinstance(ppcommand, PushRightCommand): + matrix_stack.PushCommandsRight(ppcommand.contents, + ppcommand.srcloc, + xcm, + which_stack=command.context_node) + elif isinstance(ppcommand, PushLeftCommand): + matrix_stack.PushCommandsLeft(ppcommand.contents, + ppcommand.srcloc, + xcm, + which_stack=command.context_node) + files_content['Data Atoms'] = \ + TransformAtomText(Files_content['Data Atoms'], + matrix_stack.M) + + for ppcommand in postprocessing_commands: + matrix_stack.Pop(which_stack = command.context_node) + #(same as PopRight()) + + if isinstance(command.node, InstanceObj): + if ((command.node.children != None) and + (len(command.node.children) > 0)): + matrix_stack.PopStack() + + # "ScopeEnd" means we're done with this class/instance. + break + + else: + assert(False) + # no other command types allowed at this point + + + # After processing the commands in this list, + # merge the templates with the callers template list + for file_name, tmpl_list in files_content.items(): + global_files_content[file_name] += \ + files_content[file_name] + + return index + + + +def ExecCommands(commands, + files_content, + settings, + substitute_vars=True): + + matrix_stack = MultiAffineStack() + + index = _ExecCommands(commands, + 0, + files_content, + settings, + matrix_stack, + None, + substitute_vars) + assert(index == len(commands)) + + + + +def WriteFiles(files_content, suffix='', write_to_stdout=True): + for file_name, str_list in files_content.items(): + if file_name != None: + out_file = None + if file_name == '': + if write_to_stdout: + out_file = sys.stdout + else: + out_file = open(file_name+suffix, 'a') + if out_file != None: + out_file.write(''.join(str_list)) + if file_name != '': + out_file.close() + + + +def main() + """ + This is is a "main module" wrapper for invoking ettree.py + as a stand alone program. This program: + + 1)reads a ttree file, + 2)constructs a tree of class definitions (g_objectdefs) + 3)constructs a tree of instantiated class objects (g_objects), + 4)automatically assigns values to the variables, + 5)and carries out the "write" commands to write the templates a file(s). + + """ + g_program_name = 'ettree.py' + g_date_str = '2016-12-22' + g_version_str = '0.36.0' + + SimpleCounter.default_n0 = 0 # counters in Espresso begin at 0, not 1 + + ####### Main Code Below: ####### + sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') + sys.stderr.write('\n(python version '+str(sys.version)+')\n') + if sys.version < '2.6': + raise InputError('Error: Alas, you must upgrade to a newever version of python.') + + try: + + #settings = BasicUISettings() + #BasicUIParseArgs(sys.argv, settings) + settings = EttreeSettings() + EttreeParseArgs(sys.argv, settings) + + # Data structures to store the class definitionss and instances + g_objectdefs = StaticObj('', None) # The root of the static tree + # has name '' (equivalent to '/') + g_objects = InstanceObj('', None) # The root of the instance tree + # has name '' (equivalent to '/') + + # A list of commands to carry out + g_static_commands = [] + g_instance_commands = [] + + + BasicUI(settings, + g_objectdefs, + g_objects, + g_static_commands, + g_instance_commands) + + # Now, carry out the commands + # This involves rendering the templates and post-processing them. + + sys.stderr.write(' done\nbuilding templates...') + + files_content = defaultdict(list) + + ExecCommands(g_static_commands, + files_content, + settings, + False) + ExecCommands(g_instance_commands, + files_content, + settings, + False) + + # Erase the files that will be written to: + sys.stderr.write(' done\nwriting templates...') + EraseTemplateFiles(g_static_commands) + EraseTemplateFiles(g_instance_commands) + + # Write the files as templates + # (with the original variable names present) + WriteFiles(files_content, suffix=".template", write_to_stdout=False) + + # Write the files with the variables substituted by values + sys.stderr.write(' done\nbuilding and rendering templates...') + files_content = defaultdict(list) + ExecCommands(g_static_commands, files_content, settings, True) + ExecCommands(g_instance_commands, files_content, settings, True) + sys.stderr.write(' done\nwriting rendered templates...\n') + WriteFiles(files_content) + + # Now write the variable bindings/assignments table. + sys.stderr.write('writing \"ttree_assignments.txt\" file...') + open('ttree_assignments.txt', 'w').close() # <-- erase previous version. + WriteVarBindingsFile(g_objectdefs) + WriteVarBindingsFile(g_objects) + sys.stderr.write(' done\n') + + except (ValueError, InputError) as err: + sys.stderr.write('\n\n'+str(err)+'\n') + sys.exit(-1) + + + +if __name__ == "__main__": + main() diff --git a/tools/moltemplate/moltemplate/ettree_styles.py b/tools/moltemplate/moltemplate/ettree_styles.py new file mode 100644 index 0000000000..e5a842b5e1 --- /dev/null +++ b/tools/moltemplate/moltemplate/ettree_styles.py @@ -0,0 +1,115 @@ + + +espt_delim_atom_fields = set(["pos", "type", "v", "f", + "bond", + "temp", "gamma", + "q", + "quat", "omega", "torque", + "rinertia", "fix", "unfix", "ext_force", + "exclude", "delete", + "mass", + "dipm", "dip", "virtual", + "vs_relative", "distance", "vs_auto_relate_to"]) + + + +def LinesWSlashes(text): + """ + Iterate over the lines contained in a string of text. + Merge lines ending in backslashes. + + """ + + current_line = '' + for line in text.split('\n'): + current_line += line + if (len(line) > 0) and (line[-1] != '\\'): + yield current_line + current_line = '' + if len(current_line) > 0: + yield current_line + + + + +def SplitMultiDelims(line, delimiters): + """ + Split a string into tokens using one or more (multi-character) delimiters. + (Bug: The current version of this function does not preserve white space, + but this should not matter.) + + """ + + token = '' + for sub_token in line.strip().split(): + if sub_token in delimiters: + yield token + yield sub_token + token = '' + elif len(token) > 0: + token += ' ' + sub_token + else: + token += sub_token + if len(token) > 0: + yield token + + + +def SplitAtomLine(line): + l = [] + for token in SplitMultiDelims(line, espt_delim_atom_fields): + l.append(token) + return l + + # In this type of TCL command, all of the delimiters + # (like 'pos', 'type', 'q', ...) + # are supposed to be followed by an argument. If the last + # token on this line IS a delimiter, then this is a syntax error. + + if token in espt_delim_atom_fields: + raise InputError("Error: Incomplete line:\n" + "\""+line+"\"\n") + + + +def iEsptAtomCoords(tokens): + #tokens = SplitMultiDelims(line) + i = 0 + while i < len(tokens): + if tokens[i] in set(['pos', 'fix', 'unfix']): + assert(i+1 < len(tokens)) + yield i+1 + i += 1 + i += 1 + + + + +def iEsptAtomVects(tokens): + #tokens = SplitMultiDelims(line) + i = 0 + while i < len(tokens): + if tokens[i] in set(['dip', 'rinertia', 'v', 'f', 'omega', 'torque']): + assert(i+1 < len(tokens)) + yield i+1 + i += 1 + i += 1 + + +def iEsptAtomType(tokens): + #tokens = SplitMultiDelims(line) + i = 0 + while i < len(tokens): + if tokens[i] == 'type': + assert(i+1 < len(tokens)) + yield i+1 + i += 1 + i += 1 + +def iEsptAtomID(tokens): + if len(tokens) > 1: + return 1 + else: + raise InputError("Error: Incomplete line:\n" + "\""+line+"\"\n") + diff --git a/tools/moltemplate/moltemplate/extract_espresso_atom_types.py b/tools/moltemplate/moltemplate/extract_espresso_atom_types.py new file mode 100755 index 0000000000..8d95928cec --- /dev/null +++ b/tools/moltemplate/moltemplate/extract_espresso_atom_types.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python + +import sys + +def main(): + for line_orig in sys.stdin: + line = line_orig.rstrip('\n') + comment = '' + if '#' in line_orig: + ic = line.find('#') + line = line_orig[:ic] + comment = ' '+line_orig[ic:].rstrip('\n') + + tokens = line.strip().split() + if len(tokens) > 2: + atomid = -1 + atomtype = -1 + pos_found = False + for i in range(0,len(tokens)): + if (tokens[i] == 'part') and (i+1 < len(tokens)): + atomid = tokens[i+1] + elif (tokens[i] == 'type') and (i+1 < len(tokens)): + atomtype = tokens[i+1] + elif (tokens[i] == 'pos') and (i+2 < len(tokens)): + pos_found = True + if (atomid != -1) and (atomtype != -1) and pos_found: + sys.stdout.write(atomid+' '+atomtype+'\n') + +if __name__ == "__main__": + main() diff --git a/tools/moltemplate/moltemplate/extract_lammps_data.py b/tools/moltemplate/moltemplate/extract_lammps_data.py new file mode 100755 index 0000000000..23f5f172cf --- /dev/null +++ b/tools/moltemplate/moltemplate/extract_lammps_data.py @@ -0,0 +1,138 @@ +#!/usr/bin/env python +""" +extract_lammps_data.py is a simple script which extracts sections of text from +a LAMMPS data file. + +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 + +For more details, see "doc/utils/docs_extract_lammps_data.txt" +""" + +import sys + +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 + + +def main(): + 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]) + + return + +if __name__ == "__main__": + main() diff --git a/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt b/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt new file mode 100644 index 0000000000..dd54c6b697 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt @@ -0,0 +1,423 @@ +# Autogenerated by EMC 2 LT tool v0.2 on 2017-02-28 +# +# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units +# +# Adapted from EMC by Pieter J. in 't Veld +# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 + +SDK { + write_once("Data Masses") { + @atom:CM 42.080400 # CM + @atom:CMD2 26.037800 # CMD2 + @atom:CT 43.088300 # CT + @atom:CT2 29.061500 # CT2 + @atom:EST1 58.036600 # EST1 + @atom:EST2 58.036600 # EST2 + @atom:GL 41.072500 # GL + @atom:NC 87.164400 # NC + @atom:NH 44.076100 # NH + @atom:PH 94.971600 # PH + @atom:PHE 94.971600 # PHE + @atom:W 54.045600 # W + @atom:C2T 43.090000 # C2T + @atom:CM2 28.050000 # CM2 + @atom:CM2R 28.050000 # CM2R + @atom:CMDB 39.060000 # CMDB + @atom:CMB 40.060000 # CMB + @atom:CMR 41.070000 # CMR + @atom:CMR5 41.070000 # CMR5 + @atom:CTB 42.080000 # CTB + @atom:CTBA 27.050000 # CTBA + @atom:CTBB 27.050000 # CTBB + @atom:OAB 30.030000 # OAB + } # end of atom masses + + # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- + replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} + replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} + replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} + replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} + replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} + replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} + replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} + replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} + replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} + replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} + replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} + replace{ @atom:W @atom:W_bW_aW_dW_iW} + replace{ @atom:C2T @atom:C2T_bC2T_aC2T_dC2T_iC2T} + replace{ @atom:CM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2} + replace{ @atom:CM2R @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R} + replace{ @atom:CMDB @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB} + replace{ @atom:CMB @atom:CMB_bCMB_aCMB_dCMB_iCMB} + replace{ @atom:CMR @atom:CMR_bCMR_aCMR_dCMR_iCMR} + replace{ @atom:CMR5 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5} + replace{ @atom:CTB @atom:CTB_bCTB_aCTB_dCTB_iCTB} + replace{ @atom:CTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA} + replace{ @atom:CTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB} + replace{ @atom:OAB @atom:OAB_bOAB_aOAB_dOAB_iOAB} + # END EQUIVALENCE + + write_once("In Settings") { + # ----- Non-Bonded interactions ----- + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W + pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE + pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W + pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # C2T-NC + pair_coeff @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CMR5-CT + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.252000 4.767700 # C2T-CTBA + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.469000 4.585000 # CT-CTB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.331000 4.771400 # C2T-CMR + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.383000 4.403000 # CT-CTBA + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.252000 4.767700 # C2T-CTBB + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.383000 4.403000 # CT-CTBB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # C2T-GL + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CT-OAB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.254000 4.610100 # C2T-CM2R + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.383000 4.403000 # CT2-CTB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.330000 4.295000 # C2T-CMD2 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.312000 4.221000 # CT2-CTBA + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.331000 4.771400 # C2T-CMR5 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.312000 4.221000 # CT2-CTBB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # C2T-W + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.415000 3.950500 # CT2-OAB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:C2T_bC2T_aC2T_dC2T_iC2T lj9_6 0.400000 4.811500 # C2T-C2T + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.269000 5.015500 # CTB-CTB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # C2T-OAB + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CTB-EST1 + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # C2T-PH + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CTB-EST2 + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.354000 4.894100 # C2T-CMDB + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CTB-NC + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.297000 4.527200 # C2T-CT2 + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.464800 # CTB-CTBA + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.291000 4.588000 # C2T-CM2 + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.464800 # CTB-CTBB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.391000 4.545500 # C2T-CM + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CTB-GL + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.409000 4.860100 # C2T-CT + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CTB-W + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.283000 4.910900 # C2T-CTB + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CTB-OAB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.310000 4.656400 # C2T-CMB + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CTB-PH + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # C2T-EST1 + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBA-NC + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # C2T-EST2 + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBA-EST1 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.420000 4.506000 # CM-CMR + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBA-EST2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.390000 4.434200 # CM-CM2R + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBA-W + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.420000 4.506000 # CM-CMR5 + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBA-GL + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.561000 4.093000 # CM-OAB + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.461000 # CTBA-CTBA + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.362000 4.379000 # CM-CMDB + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBA-CTBB + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.336000 4.461900 # CM-CM2 + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBA-PH + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.444000 4.545500 # CM-CTB + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBA-OAB + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.420000 4.506000 # CM-CMB + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBB-W + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.362000 4.363500 # CM-CTBA + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBB-NC + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.362000 4.363500 # CM-CTBB + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBB-GL + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.248000 4.936800 # CM2-PH + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBB-EST1 + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.413000 4.066900 # CM2-OAB + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBB-EST2 + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.237000 4.440300 # CM2-CM2R + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBB-PH + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.248000 4.231300 # CM2-CMD2 + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBB-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.333000 4.484600 # CM2-CMR5 + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBB-CTBB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.228000 4.319900 # CM2-CT2 + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST1-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.265000 4.461000 # CM2-CM2 + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST2-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.267000 4.369700 # CM2-CMDB + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.669000 4.093000 # GL-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.301000 4.454600 # CM2-CT + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.637000 3.931900 # NC-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.353000 4.524600 # CM2-CTB + pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:W_bW_aW_dW_iW lj9_6 1.026000 4.025500 # OAB-W + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.333000 4.484600 # CM2-CMB + pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.928000 3.616600 # OAB-PH + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.306000 5.113800 # CM2-NC + pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.580000 3.680000 # OAB-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.366000 4.380500 # CM2-EST1 + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.366000 4.380500 # CM2-EST2 + } # end of nonbonded parameters + + write_once("In Settings") { + # ----- Bonds ----- + bond_coeff @bond:CM-CM harmonic 6.160000 3.640000 + bond_coeff @bond:CM-CMD2 harmonic 8.000000 3.030000 + bond_coeff @bond:CM-CT harmonic 6.160000 3.650000 + bond_coeff @bond:CM-CT2 harmonic 9.000000 3.130000 + bond_coeff @bond:CM-EST1 harmonic 4.700000 3.550000 + bond_coeff @bond:CM-EST2 harmonic 5.100000 3.610000 + bond_coeff @bond:CM-PHE harmonic 12.000000 3.690000 + bond_coeff @bond:CM-SO4 harmonic 11.000000 3.630000 + bond_coeff @bond:CMD2-CT harmonic 8.000000 3.090000 + bond_coeff @bond:CMD2-CT2 harmonic 60.000000 2.540000 + bond_coeff @bond:CT-CT harmonic 6.955000 3.710000 + bond_coeff @bond:EST1-GL harmonic 30.000000 2.880000 + bond_coeff @bond:EST2-GL harmonic 8.400000 3.480000 + bond_coeff @bond:GL-PHE harmonic 8.900000 3.520000 + bond_coeff @bond:NC-PHE harmonic 4.800000 4.250000 + bond_coeff @bond:NH-PHE harmonic 9.400000 3.600000 + bond_coeff @bond:PHE1-PHE2 harmonic 2.500000 150.000000 + bond_coeff @bond:C2T-CM2 harmonic 55.000000 2.500000 + bond_coeff @bond:CM2-CTB harmonic 42.500000 2.900000 + bond_coeff @bond:CM2R-CTBA harmonic 45.000000 2.400000 + bond_coeff @bond:CM2R-OAB harmonic 50.000000 2.600000 + bond_coeff @bond:CMB-CMDB harmonic 75.000000 3.500000 + bond_coeff @bond:CMB-CMR5 harmonic 50.000000 3.000000 + bond_coeff @bond:CMB-CTBA harmonic 35.000000 3.400000 + bond_coeff @bond:CMB-CTBB harmonic 50.000000 3.000000 + bond_coeff @bond:CMDB-CTBA harmonic 40.000000 2.500000 + bond_coeff @bond:CMDB-OAB harmonic 55.000000 3.100000 + bond_coeff @bond:CMR5-CTBB harmonic 60.000000 2.300000 + bond_coeff @bond:CMR-CTBA harmonic 50.000000 3.000000 + bond_coeff @bond:CMR-CTBB harmonic 55.000000 2.500000 + bond_coeff @bond:CTB-CTBB harmonic 22.500000 3.400000 + bond_coeff @bond:CMR5-CTB harmonic 35.000000 3.100000 + } + + write_once("Data Bonds By Type") { + @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* + @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* + @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* + @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* + @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* + @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* + @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* + @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* + @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* + @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* + @bond:C2T-CM2 @atom:*_bC2T_a*_d*_i* @atom:*_bCM2_a*_d*_i* + @bond:CM2-CTB @atom:*_bCM2_a*_d*_i* @atom:*_bCTB_a*_d*_i* + @bond:CM2R-CTBA @atom:*_bCM2R_a*_d*_i* @atom:*_bCTBA_a*_d*_i* + @bond:CM2R-OAB @atom:*_bCM2R_a*_d*_i* @atom:*_bOAB_a*_d*_i* + @bond:CMB-CMDB @atom:*_bCMB_a*_d*_i* @atom:*_bCMDB_a*_d*_i* + @bond:CMB-CMR5 @atom:*_bCMB_a*_d*_i* @atom:*_bCMR5_a*_d*_i* + @bond:CMB-CTBA @atom:*_bCMB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* + @bond:CMB-CTBB @atom:*_bCMB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* + @bond:CMDB-CTBA @atom:*_bCMDB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* + @bond:CMDB-OAB @atom:*_bCMDB_a*_d*_i* @atom:*_bOAB_a*_d*_i* + @bond:CMR5-CTBB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTBB_a*_d*_i* + @bond:CMR-CTBA @atom:*_bCMR_a*_d*_i* @atom:*_bCTBA_a*_d*_i* + @bond:CMR-CTBB @atom:*_bCMR_a*_d*_i* @atom:*_bCTBB_a*_d*_i* + @bond:CTB-CTBB @atom:*_bCTB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* + @bond:CMR5-CTB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTB_a*_d*_i* + } # end of bonds + + write_once("In Settings") { + # ----- Angles ----- + angle_coeff @angle:CM-CM-CM sdk 1.190000 173.000000 + angle_coeff @angle:CM-CM-CMD2 sdk 1.900000 161.000000 + angle_coeff @angle:CM-CM-CT sdk 1.190000 175.000000 + angle_coeff @angle:CM-CM-CT2 sdk 1.600000 172.000000 + angle_coeff @angle:CM-CM-EST1 sdk 1.000000 178.000000 + angle_coeff @angle:CM-CM-EST2 sdk 1.000000 178.000000 + angle_coeff @angle:CM-CM-PHE sdk 1.100000 178.000000 + angle_coeff @angle:CM-CMD2-CM sdk 6.000000 110.000000 + angle_coeff @angle:CM-EST1-GL sdk 0.800000 168.000000 + angle_coeff @angle:CM-EST2-GL sdk 0.800000 172.000000 + angle_coeff @angle:CM-PHE-NC sdk 3.300000 112.000000 + angle_coeff @angle:CT-CM-CT sdk 1.093000 175.500000 + angle_coeff @angle:CT-CM-CT2 sdk 1.600000 172.000000 + angle_coeff @angle:CT-CMD2-CT sdk 7.700000 116.000000 + angle_coeff @angle:CT2-CM-CT2 sdk 1.700000 173.000000 + angle_coeff @angle:CT2-CMD2-CT2 sdk 12.000000 110.000000 + angle_coeff @angle:EST1-GL-EST2 sdk 1.000000 95.000000 + angle_coeff @angle:EST1-GL-PHE sdk 1.400000 124.000000 + angle_coeff @angle:EST2-GL-PHE sdk 2.000000 138.000000 + angle_coeff @angle:GL-PHE-NC sdk 3.100000 112.000000 + angle_coeff @angle:GL-PHE-NH sdk 4.000000 102.000000 + angle_coeff @angle:C2T-CM2-CTB sdk 8.000000 160.000000 + angle_coeff @angle:CM2-CTB-CTBB sdk 4.000000 130.000000 + angle_coeff @angle:CM2R-CTBA-CMB harmonic 40.000000 112.500000 + angle_coeff @angle:CM2R-CTBA-CMDB harmonic 22.500000 75.900000 + angle_coeff @angle:CM2R-CTBA-CMR harmonic 35.000000 98.700000 + angle_coeff @angle:CM2R-OAB-CMDB harmonic 40.000000 63.900000 + angle_coeff @angle:CMB-CMDB-CTBA harmonic 45.000000 68.600000 + angle_coeff @angle:CMB-CMDB-OAB harmonic 65.000000 146.600000 + angle_coeff @angle:CMB-CMR5-CTBB harmonic 35.000000 67.800000 + angle_coeff @angle:CMB-CTBA-CMDB harmonic 25.000000 68.900000 + angle_coeff @angle:CMB-CTBA-CMR harmonic 75.000000 47.800000 + angle_coeff @angle:CMB-CTBB-CMR5 harmonic 25.000000 68.200000 + angle_coeff @angle:CMB-CTBB-CMR harmonic 50.000000 56.300000 + angle_coeff @angle:CMB-CTBB-CTB sdk 35.000000 120.700000 + angle_coeff @angle:CMDB-CMB-CMR5 harmonic 150.000000 175.600000 + angle_coeff @angle:CMDB-CMB-CTBA harmonic 62.500000 42.500000 + angle_coeff @angle:CMDB-CMB-CTBB harmonic 25.000000 134.200000 + angle_coeff @angle:CMDB-CTBA-CMR harmonic 50.000000 108.600000 + angle_coeff @angle:CMR5-CNB-CTBA harmonic 15.000000 135.800000 + angle_coeff @angle:CMR5-CMB-CTBB harmonic 45.000000 44.000000 + angle_coeff @angle:CMR5-CTBB-CTB harmonic 20.000000 62.700000 + angle_coeff @angle:CMR-CTBB-CMR5 harmonic 75.000000 107.000000 + angle_coeff @angle:CMR-CTBB-CTB sdk 37.500000 110.100000 + angle_coeff @angle:CTBA-CM2R-OAB harmonic 25.000000 107.400000 + angle_coeff @angle:CTBA-CMB-CTBB harmonic 20.000000 92.200000 + angle_coeff @angle:CTBA-CMDB-OAB harmonic 20.000000 91.800000 + angle_coeff @angle:CTBA-CMR-CTBB harmonic 15.000000 115.000000 + angle_coeff @angle:CMB-CMR5-CTB harmonic 88.000000 131.700000 + angle_coeff @angle:CTBB-CMR5-CTB harmonic 20.000000 77.400000 + angle_coeff @angle:CM2-CTB-CMR5 sdk 20.000000 118.000000 + angle_coeff @angle:CMR5-CTB-CTBB harmonic 62.500000 39.700000 + } + + write_once("Data Angles By Type") { + @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* + @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* + @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* + @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* + @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* + @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* + @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* + @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* + @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* + @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* + @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* + @angle:C2T-CM2-CTB @atom:*_b*_aC2T_d*_i* @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CM2-CTB-CTBB @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CM2R-CTBA-CMB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* + @angle:CM2R-CTBA-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* + @angle:CM2R-CTBA-CMR @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* + @angle:CM2R-OAB-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @atom:*_b*_aCMDB_d*_i* + @angle:CMB-CMDB-CTBA @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* + @angle:CMB-CMDB-OAB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* + @angle:CMB-CMR5-CTBB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CMB-CTBA-CMDB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* + @angle:CMB-CTBA-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* + @angle:CMB-CTBB-CMR5 @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* + @angle:CMB-CTBB-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR_d*_i* + @angle:CMB-CTBB-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CMDB-CMB-CMR5 @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* + @angle:CMDB-CMB-CTBA @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* + @angle:CMDB-CMB-CTBB @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CMDB-CTBA-CMR @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* + @angle:CMR5-CNB-CTBA @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCNB_d*_i* @atom:*_b*_aCTBA_d*_i* + @angle:CMR5-CMB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CMR5-CTBB-CTB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CMR-CTBB-CMR5 @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* + @angle:CMR-CTBB-CTB @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CTBA-CM2R-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* + @angle:CTBA-CMB-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CTBA-CMDB-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* + @angle:CTBA-CMR-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CMB-CMR5-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CTBB-CMR5-CTB @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CM2-CTB-CMR5 @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCMR5_d*_i* + @angle:CMR5-CTB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* + } # end of angles + + write_once("In Init") { + # Warning: This is a very generic "In Init" section, further + # modification prior to any simulation is extremely likely + units real + atom_style full + bond_style hybrid harmonic + angle_style hybrid sdk + pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 + special_bonds lj/coul 0.0 0.0 0.0 + } # end init +} # SDK diff --git a/tools/moltemplate/moltemplate/force_fields/amber/README.txt b/tools/moltemplate/moltemplate/force_fields/amber/README.txt new file mode 100644 index 0000000000..226e0eb297 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/amber/README.txt @@ -0,0 +1,73 @@ +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/moltemplate/force_fields/amber/amberparm2lt.sh b/tools/moltemplate/moltemplate/force_fields/amber/amberparm2lt.sh new file mode 100755 index 0000000000..07442dbee7 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/amber/amberparm2lt.sh @@ -0,0 +1,202 @@ +#!/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 "$2 {" +echo "" +echo " # ----------------------------------------------------------------------" +#echo " # This file was automatically generated by \"common/amber/amberparm2lt.sh\"" +echo " # The basic atom nomenclature and conventions are explained here:" +echo " # http://ambermd.org/antechamber/gaff.pdf" +echo " # For reference, the original gaff.dat file and format documentation are here:" +echo " # http://ambermd.org/AmberTools-get.html" +echo " # http://ambermd.org/formats.html#parm.dat" +echo " # ----------------------------------------------------------------------" +echo "" + +cat "$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/moltemplate/force_fields/amber/amberparm_improper_to_lt.py b/tools/moltemplate/moltemplate/force_fields/amber/amberparm_improper_to_lt.py new file mode 100755 index 0000000000..8cc7828f89 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/amber/amberparm_improper_to_lt.py @@ -0,0 +1,90 @@ +#!/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/moltemplate/force_fields/amber/amberparm_mass_to_lt.py b/tools/moltemplate/moltemplate/force_fields/amber/amberparm_mass_to_lt.py new file mode 100755 index 0000000000..818b1fa303 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/amber/amberparm_mass_to_lt.py @@ -0,0 +1,19 @@ +#!/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/moltemplate/force_fields/amber/amberparm_pair_to_lt.py b/tools/moltemplate/moltemplate/force_fields/amber/amberparm_pair_to_lt.py new file mode 100755 index 0000000000..61e7672589 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/amber/amberparm_pair_to_lt.py @@ -0,0 +1,57 @@ +#!/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/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt new file mode 100644 index 0000000000..5469790965 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt @@ -0,0 +1,284 @@ +# Force-field example: +# +# This is an example of a general force-field file in moltemplate +# format. I hope that end-users can read this file and modify +# it to build their own custom force-field files. +# This is an abbreviated version of the full "oplsaa.lt" file +# (...which I hope is easier to read. It contains only the atom +# types and relevant parameters needed for simple alkanes and alkenes) +# +# USAGE: You can create molecules using this force-field this way: +# +# MyMolecule inherits OPLSAA { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:C1 $mol @atom:CTH2 0.00 -0.6695 0.000000 0.000000 +# $atom:H11 $mol @atom:HCen 0.00 -1.234217 -0.854458 0.000000 +# : : : : : : +# } +# } +# +# (Do not use this file. Use the full "oplsaa.lt" instead.) + + + +OPLSAA { + + + # Below we will use lammps "set" command to assign atom charges + # by atom type. http://lammps.sandia.gov/doc/set.html + + write_once("In Charges") { + set type @atom:CT3 charge -0.18 # "Alkane CH3-" + set type @atom:CT2 charge -0.12 # "Alkane -CH2-" + set type @atom:CTH charge -0.06 # "Alkane >CH-" + set type @atom:CT charge 0.0 # "Alkane >C<" + set type @atom:HCal charge 0.06 # "Alkane H-C" + set type @atom:CH2en charge -0.23 # "Alkene H2-C=" + set type @atom:HCen charge 0.115 # "Alkene H-C=" + } #(end of atom partial charges) + + # NOTE: In addition to setting atom charge by atom type, you can add + # write_once("Data Charge By Bond") { + # @atom:A @atom:B 0.05 -0.05 + # } + # sections to your force-field file. This defines rules to assign + # incremental charges to pairs of atoms depending on who they are bonded to. + # (These are also called "bond_increments".) + + + write_once("Data Masses") { + @atom:CT3 12.011 + @atom:CT2 12.011 + @atom:CTH 12.011 + @atom:CT 12.011 + @atom:HCal 1.008 + @atom:CH2en 12.011 + @atom:HCen 1.008 + } #(end of atom masses) + + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using above are equivalent to the complete + # @atom names used below: + + replace{ @atom:CT3 @atom:CT3_b13_a13_d13_i13 } + replace{ @atom:CT2 @atom:CT2_b13_a13_d13_i13 } + replace{ @atom:CTH @atom:CTH_b13_a13_d13_i13 } + replace{ @atom:CT @atom:CT_b13_a13_d13_i13 } + replace{ @atom:HCal @atom:HCal_b46_a46_d46_i46 } + replace{ @atom:CH2en @atom:CH2en_b47_a47_d47_i47 } + replace{ @atom:HCen @atom:HCen_b46_a46_d46_i46 } + + + # ------------------ Non-Bonded Interactions: ------------------------- + # http://lammps.sandia.gov/doc/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 pair_style_name parameters... + + write_once("In Settings") { + pair_coeff @atom:CT3_b13_a13_d13_i13 @atom:CT3_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:CT2_b13_a13_d13_i13 @atom:CT2_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:CTH_b13_a13_d13_i13 @atom:CTH_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:CT_b13_a13_d13_i13 @atom:CT_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:HCal_b46_a46_d46_i46 @atom:HCal_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:CH2en_b47_a47_d47_i47 @atom:CH2en_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:HCen_b46_a46_d46_i46 @atom:HCen_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 + } #(end of pair_coeffs) + + + + # ------- Bonded Interactions: ------- + # http://lammps.sandia.gov/doc/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName BondStyle parameters... + + write_once("In Settings") { + bond_coeff @bond:13-13 harmonic 268.0 1.529 + bond_coeff @bond:13-46 harmonic 340.0 1.09 + bond_coeff @bond:13-47 harmonic 317.0 1.51 + bond_coeff @bond:46-47 harmonic 340.0 1.08 + bond_coeff @bond:47-47 harmonic 549.0 1.34 + } #(end of bond_coeffs) + + # Rules for assigning bond types by atom type: + # BondTypeName AtomType1 AtomType2 + # (* = wildcard) + + write_once("Data Bonds By Type") { + @bond:13-13 @atom:*_b13_a*_d*_i* @atom:*_b13_a*_d*_i* + @bond:13-46 @atom:*_b13_a*_d*_i* @atom:*_b46_a*_d*_i* + @bond:13-47 @atom:*_b13_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:46-47 @atom:*_b46_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:47-47 @atom:*_b47_a*_d*_i* @atom:*_b47_a*_d*_i* + } #(end of bonds by type) + + + + # ------- Angle Interactions ------- + # http://lammps.sandia.gov/doc/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName AngleStyle parameters... + + write_once("In Settings") { + angle_coeff @angle:13-13-13 harmonic 58.35 112.7 + angle_coeff @angle:13-13-46 harmonic 37.5 110.7 + angle_coeff @angle:13-13-47 harmonic 63.0 111.1 + angle_coeff @angle:13-47-13 harmonic 70.0 130.0 + angle_coeff @angle:13-47-46 harmonic 35.0 117.0 + angle_coeff @angle:13-47-47 harmonic 70.0 124.0 + angle_coeff @angle:46-13-46 harmonic 33.0 107.8 + angle_coeff @angle:46-13-47 harmonic 35.0 109.5 + angle_coeff @angle:46-47-46 harmonic 35.0 117.0 + angle_coeff @angle:46-47-47 harmonic 35.0 120.0 + angle_coeff @angle:47-13-47 harmonic 63.0 112.4 + } #(end of angle_coeffs) + + # Rules for creating angle interactions according to atom type: + # AngleTypeName AtomType1 AtomType2 AtomType3 + # (* = wildcard) + + write_once("Data Angles By Type") { + @angle:13-13-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* + @angle:13-13-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a46_d*_i* + @angle:13-13-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* + @angle:13-47-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a13_d*_i* + @angle:13-47-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a46_d*_i* + @angle:13-47-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a47_d*_i* + @angle:46-13-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a46_d*_i* + @angle:46-13-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* + @angle:46-47-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a46_d*_i* + @angle:46-47-47 @atom:*_b*_a46_d*_i* @atom:*_b*_a47_d*_i* @atom:*_b*_a47_d*_i* + @angle:47-13-47 @atom:*_b*_a47_d*_i* @atom:*_b*_a13_d*_i* @atom:*_b*_a47_d*_i* + } #(end of angles by type) + + + + # ----------- Dihedral Interactions ------------ + # http://lammps.sandia.gov/doc/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName DihedralStyle parameters... + + write_once("In Settings") { + # General rules: + dihedral_coeff @dihedral:X-47-47-X opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:X-13-13-13 opls 1.711 -0.5 0.663 0.0 + dihedral_coeff @dihedral:X-13-47-13 opls 1.711 -0.5 0.663 0.0 + dihedral_coeff @dihedral:X-13-47-46 opls 0.0 0.0 0.468 0.0 + dihedral_coeff @dihedral:X-13-47-47 opls 0.5 0.0 0.0 0.0 + + # Specific rules (which override the general rules): + dihedral_coeff @dihedral:13-13-13-13 opls 1.3 -0.05 0.2 0.0 + dihedral_coeff @dihedral:13-13-13-47 opls 1.3 -0.05 0.2 0.0 + dihedral_coeff @dihedral:13-13-47-13 opls 2.817 -0.169 0.543 0.0 + dihedral_coeff @dihedral:13-13-47-47 opls 0.346 0.405 -0.904 0.0 + dihedral_coeff @dihedral:13-47-47-13 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:13-47-47-46 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:46-13-13-46 opls 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:46-13-13-47 opls 0.0 0.0 0.366 0.0 + dihedral_coeff @dihedral:46-13-47-13 opls 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:46-13-47-46 opls 0.0 0.0 0.318 0.0 + dihedral_coeff @dihedral:46-13-47-47 opls 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:46-47-47-46 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:47-13-47-13 opls 0.0 -8.0 0.0 0.0 + dihedral_coeff @dihedral:47-13-47-46 opls 0.0 -8.0 0.0 0.0 + dihedral_coeff @dihedral:47-46-47-13 opls 0.0 -8.0 0.0 0.0 + dihedral_coeff @dihedral:47-46-47-46 opls 0.0 -8.0 0.0 0.0 + } #(end of dihedral_coeffs) + + # Rules for creating dihedral interactions according to atom type: + # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 + # (* = wildcard) + + write_once("Data Dihedrals By Type") { + @dihedral:X-47-47-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:* + @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:13-13-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-13-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* + @dihedral:13-13-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:13-47-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:13-47-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* + @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:47-13-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:47-13-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:47-46-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:47-46-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + } #(end of dihedrals by type) + + + + + # ---------- Improper Interactions ---------- + # http://lammps.sandia.gov/doc/improper_harmonic.html + + write_once("In Settings") { + improper_coeff @improper:X-X-47-X harmonic 15.0 180.0 + } + + # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 + # (* = wildcard) + + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:X-X-47-X @atom:* @atom:* @atom:*_b*_a*_d*_i47 @atom:* + } + + # NOTE: Sometimes the default improper-creation rules do not work for a + # particular force-field. The "(opls_imp.py)" text above tells + # moltemplate to look for a file named "opls_imp.py" (normally found in + # "src/nbody_alternate_symmetry/") which tells moltemplate to change + # the order in the list of atoms in an improper interaction, or the + # criteria used to decide whether a new improper interaction should + # be created. The default rules are located in "src/nbody_Impropers.py" + + + # ------- Choosing LAMMPS Interaction Styles ------- + # LAMMPS supports many different kinds of bonded and non-bonded interactions + # which can be selected at run time. Although we specified these above in the + # pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, and improper_coeff + # commands, we must also specify this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid opls + improper_style hybrid harmonic + pair_style hybrid lj/cut/coul/long 10.0 10.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + + # Optional: + # I use "hybrid" styles in case the user later wishes to + # combine the molecules built using this force-field with other + # molecules that use other styles. (This is not necessarily + # a good idea, but LAMMPS and moltemplate both allow it.) + # For more information: + # http://lammps.sandia.gov/doc/pair_hybrid.html + # http://lammps.sandia.gov/doc/bond_hybrid.html + # http://lammps.sandia.gov/doc/angle_hybrid.html + # http://lammps.sandia.gov/doc/dihedral_hybrid.html + # http://lammps.sandia.gov/doc/improper_hybrid.html + + +} # OPLSAA + diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt new file mode 100644 index 0000000000..b15ef139fd --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt @@ -0,0 +1,137 @@ +# This is a simple example showing how to build a long polymer +# (in this case, an alkane chain). 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 "ch2group.lt" # load the definition of the "CH2" object +import "ch3group.lt" # load the definition of the "CH3" object + + + +Alkane50 inherits OPLSAA { + + + create_var {$mol} # optional:force all monomers to share the same molecule-ID + + # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. + # Rather than create them one-by-one, I decided to create them all + # using a single "new" command. Later, I can modify this array. + + # Create an array of 50 "CH2" objects distributed along the X axis + + monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) + + # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each + # successive monomer is rotated 180 degrees (with respect to the previous + # monomer), and then moved 1.2533223 Angstroms down the X axis. + # Alternately, if you are reading the coordinates from a file, you don't have + # to indicate the position & orientation of each monomer. In that case, use: + # monomers = new CH2 [50] + + + # ---- Now, modify the ends: --- + # Delete the CH2 groups at the beginning and end, and replace them with CH3. + + delete monomers[0] + delete monomers[49] + + monomers[0] = new CH3 + monomers[49] = new CH3 + + # Move the CH3 groups to the correct location at either end of the chain: + + #monomers[0].move(0,0,0) # <--(this monomer is already in the correct place) + monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0) #61.4127927=49*1.2533223 + + + ## NOTE: Alternately, you can define the polymer without deleting the ends: + # monomers[0] = new CH3 + # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) + ## Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room: + # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) # move many monomers + ## Now add the final monomer at the end: + # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) + # + ## NOTE: Alternately, you can read the coordinates from a file. + ## In that case, you can use simpler commands: + # monomers[0] = new CH3 + # monomers[1-48] = new CH2[48] + # monomers[49] = new CH3 + + + + # Now add a list of bonds connecting the carbon atoms together: + # (Angles, dihedrals, impropers will be automatically added later.) + + 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 + $bond:b16 $atom:monomers[15]/C $atom:monomers[16]/C + $bond:b17 $atom:monomers[16]/C $atom:monomers[17]/C + $bond:b18 $atom:monomers[17]/C $atom:monomers[18]/C + $bond:b19 $atom:monomers[18]/C $atom:monomers[19]/C + $bond:b20 $atom:monomers[19]/C $atom:monomers[20]/C + $bond:b21 $atom:monomers[20]/C $atom:monomers[21]/C + $bond:b22 $atom:monomers[21]/C $atom:monomers[22]/C + $bond:b23 $atom:monomers[22]/C $atom:monomers[23]/C + $bond:b24 $atom:monomers[23]/C $atom:monomers[24]/C + $bond:b25 $atom:monomers[24]/C $atom:monomers[25]/C + $bond:b26 $atom:monomers[25]/C $atom:monomers[26]/C + $bond:b27 $atom:monomers[26]/C $atom:monomers[27]/C + $bond:b28 $atom:monomers[27]/C $atom:monomers[28]/C + $bond:b29 $atom:monomers[28]/C $atom:monomers[29]/C + $bond:b30 $atom:monomers[29]/C $atom:monomers[30]/C + $bond:b31 $atom:monomers[30]/C $atom:monomers[31]/C + $bond:b32 $atom:monomers[31]/C $atom:monomers[32]/C + $bond:b33 $atom:monomers[32]/C $atom:monomers[33]/C + $bond:b34 $atom:monomers[33]/C $atom:monomers[34]/C + $bond:b35 $atom:monomers[34]/C $atom:monomers[35]/C + $bond:b36 $atom:monomers[35]/C $atom:monomers[36]/C + $bond:b37 $atom:monomers[36]/C $atom:monomers[37]/C + $bond:b38 $atom:monomers[37]/C $atom:monomers[38]/C + $bond:b39 $atom:monomers[38]/C $atom:monomers[39]/C + $bond:b40 $atom:monomers[39]/C $atom:monomers[40]/C + $bond:b41 $atom:monomers[40]/C $atom:monomers[41]/C + $bond:b42 $atom:monomers[41]/C $atom:monomers[42]/C + $bond:b43 $atom:monomers[42]/C $atom:monomers[43]/C + $bond:b44 $atom:monomers[43]/C $atom:monomers[44]/C + $bond:b45 $atom:monomers[44]/C $atom:monomers[45]/C + $bond:b46 $atom:monomers[45]/C $atom:monomers[46]/C + $bond:b47 $atom:monomers[46]/C $atom:monomers[47]/C + $bond:b48 $atom:monomers[47]/C $atom:monomers[48]/C + $bond:b49 $atom:monomers[48]/C $atom:monomers[49]/C + } + +} # Alkane50 + + + + + + + + +######### (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/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt new file mode 100644 index 0000000000..3431892f4e --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2group.lt @@ -0,0 +1,74 @@ +# This file contains a definition for the "CH2" molecular subunit. + + + +import "oplsaa_simple.lt" # Load the force field settings we will need + + + +# Then define "CH2": + + +CH2 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:C $mol:... @atom:CT2 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:HCal 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:HCal 0.0 0.000000 0.631044 -0.892431 + } + + write('Data Bond List') { + $bond:CH1 $atom:C $atom:H1 + $bond:CH2 $atom:C $atom:H2 + } + + # Atom type numbers (@atom:80L,@atom:85LCH3) are defined in "loplsaa.lt": + # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" + # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" + # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" + # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" + # In this example, atomic charges are generated by atom type (according to the + # rules in loplsaa.lt), and can be omitted. Just leave them as "0.00" for now. + # The "..." in "$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. + +} # 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 = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt new file mode 100644 index 0000000000..686715e895 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3group.lt @@ -0,0 +1,65 @@ +# This file contains a definition for the "CH3" molecular subunit. + + + +import "oplsaa_simple.lt" # Load the force field settings we will need + + + +# Then define "CH3": + + +CH3 inherits OPLSAA { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:C $mol:... @atom:CT3 0.0 0.000000 0.000000 0.000000 + $atom:H1 $mol:... @atom:HCal 0.0 0.000000 0.631044 0.892431 + $atom:H2 $mol:... @atom:HCal 0.0 0.000000 0.631044 -0.892431 + $atom:H3 $mol:... @atom:HCal 0.0 -0.892431 -0.631044 0.000000 + } + + 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 = 0.4431163 +# DeltaZh = Lch*sin(theta/2) # = 0.892431 +# DeltaYh = Lch*cos(theta/2) # = 0.631044 diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min new file mode 100644 index 0000000000..5d0bcffd8e --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min @@ -0,0 +1,37 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# +# ------------------------------- 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. + +thermo 50 +dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz +minimize 1.0e-4 1.0e-6 100000 400000 + + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + +write_data system_after_min.data + + diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt new file mode 100644 index 0000000000..676cd8ec90 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt @@ -0,0 +1,36 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# 2) You must minimize the system beforehand by using "run.in.min". +# This will create the file "system_after_min.data" which this file reads. + +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +# Read the coordinates generated by an earlier simulation + +read_data "system_after_min.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 1000000 + +write_data system_after_nvt.data diff --git a/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt new file mode 100644 index 0000000000..f62ecc09b6 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt @@ -0,0 +1,31 @@ +import "alkane50.lt" # Defines the "Alkane50" molecule + + +polymer = new Alkane50 + + + +# Specify the size of the world the polymer lives in: +write_once("Data Boundary") { + 0.0 72.0 xlo xhi + 0.0 72.0 ylo yhi + 0.0 72.0 zlo zhi +} + + + + + +############################################################################### +# Note: If you want to create multiple polymers, and/or mix them with other +# molecules, just add more "new" commands, for example: +# polymer1 = new Alkane50.move(0,0,10) +# polymer2 = new Alkane50.move(0,0,20) +# : +# ...or use array notation, for example: +# polymers = new Alkane50[20].move(0,0,10) +# +# Note: Multidimensional arrays can be used to fill a planar region or a volume +# polymers = new Alkane50 [4].move(0, 0, 30.0) +# [4].move(0, 30.0, 0) +# [2].move(70.0, 0, 0) diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/README b/tools/moltemplate/moltemplate/force_fields/cooke_deserno/README new file mode 100644 index 0000000000..6713725d0b --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/cooke_deserno/README @@ -0,0 +1,16 @@ +---Cooke Deserno coarse-grained bilayer model--- + +This folder contains an lt file for a Cooke-type 3-bead lipid, as described in: + +"Tunable generic model for fluid bilayer membranes" + Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 + +Due to the form of the forcefield, this requires a 'tabulated potential' style in lammps. This is easily generated using the included python script. Usage as follows: + + gen_potential-cooke.py w_c + +where w_c is an optional parameter as described in the original paper (10.1103/PhysRevE.72.011506) with default value of 1.6 + +This creates the 'tabulated_potential' file which is needed by lammps during the simulation. + +--- diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/gen_potential-cooke.py b/tools/moltemplate/moltemplate/force_fields/cooke_deserno/gen_potential-cooke.py new file mode 100755 index 0000000000..7240296584 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/cooke_deserno/gen_potential-cooke.py @@ -0,0 +1,144 @@ +#!/usr/bin/python2.7 + +import os,sys +from fractions import Fraction +from numpy import * + +### PARAMETERS ### +sigma = 1.00 +epsilon = 1.00 + +b_hh = 0.95 * sigma +b_ht = 0.95 * sigma +b_tt = 1.00 * sigma + +r_init = 0.000001 +r_max = sigma * 3. +r_space = 0.01 +################## + +### INPUTS ### +if len(sys.argv) == 2: + w_cut = float(sys.argv[1]) +else: + w_cut = 1.6 +# 1.6 seems to be 'good' for vesicles, bilayers 1.4 +############## + +def WCA_energy(b, r): +# Calculate WCA energy + E_pot = 0 + val1 = math.pow((b / r), 12) + val2 = -math.pow((b / r), 6) + E_pot = 4 * epsilon * (val1 + val2 + 0.25) + return E_pot + +def WCA_forces(b, r): +# Calculate WCA forces + Force = 0 + val1 = 24 * math.pow(b, 6) / math.pow(r, 7) + val2 = -48 * math.pow(b, 12) / math.pow(r, 13) + Force = -(val1 + val2) + return Force + +def Tail_energy(b, r, r_cut): +# Calculate extra Tail energy + E_pot = 0 + if (r < r_cut): + E_pot = -1 * epsilon + else: + val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) + E_pot = -1 * epsilon * math.pow(val1, 2) + return E_pot + +def Tail_forces(b, r, r_cut): + Force = 0 + if (r < r_cut): + Force = 0; + else: + val1 = math.sin((math.pi * (r - r_cut)) / w_cut) + Force = -math.pi * val1 / (2 * w_cut) + return Force + + +############## +ofile = open('tabulated_potential.dat', 'w') +tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) +tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) +tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) + +# Setup up formatting & distances in all arrays +for i in range(int(r_max / r_space)+1): + tot_potential_hh[:,0][i] = i+1 + tot_potential_ht[:,0][i] = i+1 + tot_potential_tt[:,0][i] = i+1 +for i in range(1, int(r_max / r_space)+1): + tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space + tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space + tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space +tot_potential_hh[:,1][0] = r_init +tot_potential_ht[:,1][0] = r_init +tot_potential_tt[:,1][0] = r_init + + + +ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) +num = len(tot_potential_hh[:,0]) + +### Calcaulte first potential, H-H +ofile.write("HEAD_HEAD\n") +r_cut = 2**Fraction('1/6') * b_hh +rmax = int(r_cut / r_space) +ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) +ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) + +for i in range(1, rmax+1): + tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) + tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) + +for i in range(1, int(r_max / r_space)+1): + ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) +ofile.write("\n") + + + +### Calcaulte second potential, H-T +ofile.write("HEAD_TAIL\n") +r_cut = 2**Fraction('1/6') * b_ht +rmax = int(r_cut / r_space) +ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) +ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) + +for i in range(1, rmax+1): + tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) + tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) + +for i in range(1, int(r_max / r_space)+1): + ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) +ofile.write("\n") + + + +### Calcaulte third potential, T-T +# Also include extra tail-tail attraction term +ofile.write("TAIL_TAIL\n") +r_cut = 2**Fraction('1/6') * b_tt +rmax = int(r_cut / r_space) +ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) +ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) + +for i in range(1, rmax+1): + tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) + tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) + +max2 = int( (r_cut + w_cut) / r_space) +for i in range(1, max2+1): + tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) + tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) + +for i in range(1, int(r_max / r_space)+1): + ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) +ofile.write("\n") + + +sys.exit() diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/tabulated_potential.dat b/tools/moltemplate/moltemplate/force_fields/cooke_deserno/tabulated_potential.dat new file mode 100644 index 0000000000..cd8dd4db7d --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/cooke_deserno/tabulated_potential.dat @@ -0,0 +1,4589 @@ +# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc + +HEAD_HEAD +N 301 R 0.000001 3.000000 + +1 0.000001 0.000000 0.000000 +2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 +3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 +4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 +5 0.040000 128831883585858496.000000 38649565183436988416.000000 +6 0.050000 8853259488081101.000000 2124782299721489152.000000 +7 0.060000 992951926207085.500000 198590391543644928.000000 +8 0.070000 156158887055179.062500 26770097065977256.000000 +9 0.080000 31453085537227.195312 4717963671829832.000000 +10 0.090000 7653019634383.599609 1020402986772367.875000 +11 0.100000 2161437410283.985352 259372665656012.125000 +12 0.110000 688699846600.110840 75130982888675.812500 +13 0.120000 242418934523.303925 24241942688387.753906 +14 0.130000 92772695554.949768 8563661551482.013672 +15 0.140000 38124343876.568542 3267817639811.164551 +16 0.150000 16658711862.666004 1332707274503.870850 +17 0.160000 7678803441.103481 575916830241.413208 +18 0.170000 3709726886.129636 261867373669.903687 +19 0.180000 1868327898.144181 124558074820.194244 +20 0.190000 976500000.999998 61675657894.736687 +21 0.200000 527649455.864879 31660345589.187614 +22 0.210000 293806260.511241 16789908645.082933 +23 0.220000 168114083.438129 9170566326.526011 +24 0.230000 98610181.495127 5145397135.359623 +25 0.240000 59169165.297856 2958842872.372237 +26 0.250000 36250908.888444 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2.890000 -0.000802 -0.049416 +291 2.900000 -0.000384 -0.034203 +292 2.910000 -0.000118 -0.018979 +293 2.920000 -0.000005 -0.003750 +294 2.930000 0.000000 0.000000 +295 2.940000 0.000000 0.000000 +296 2.950000 0.000000 0.000000 +297 2.960000 0.000000 0.000000 +298 2.970000 0.000000 0.000000 +299 2.980000 0.000000 0.000000 +300 2.990000 0.000000 0.000000 +301 3.000000 0.000000 0.000000 + diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt new file mode 100644 index 0000000000..949a81b1e7 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_lipid.lt @@ -0,0 +1,43 @@ +# CDlipid is a lipid model from: +# "Tunable generic model for fluid bilayer membranes" +# Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 +# (Author: David Stelter, BU) + +CDlipid { + # 3-bead model of COOKE, KREMER, DESERNO + write_once("In Init") { + units lj + atom_style full + + bond_style hybrid harmonic fene + pair_style hybrid table linear 600 + pair_modify shift yes + special_bonds lj 0.0 1.0 1.0 + + neigh_modify every 1 delay 1 + neighbor 0.3 bin + } + write_once("In Settings") { + pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD + pair_coeff @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL + # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) + pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 + bond_coeff @bond:har harmonic 10.0 4.0 + bond_coeff @bond:fene fene 30.0 1.5 0.0 0.0 + } + write("Data Atoms") { + $atom:1 $mol:. @atom:H 0.0 0.00 0.00 2.20 + $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.10 + $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.00 + } + write("Data Bonds") { + $bond:b1 @bond:fene $atom:1 $atom:2 + $bond:b2 @bond:fene $atom:2 $atom:3 + $bond:b3 @bond:har $atom:1 $atom:3 + } + write_once("Data Masses") { + @atom:H 1.0 ## Head Bead + @atom:T 1.0 ## Tail Bead + } +} # CDlipid + diff --git a/tools/moltemplate/moltemplate/force_fields/gaff.lt b/tools/moltemplate/moltemplate/force_fields/gaff.lt new file mode 100644 index 0000000000..683dbf4ee4 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/gaff.lt @@ -0,0 +1,11789 @@ +# This is the 1.7 version of GAFF (from AmberTools15), downloaded 2015-8-17. +# 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 documentation 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 + 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@atom:ss @atom:s6 + @angle:s6-ss-s6 @atom:s6 @atom:ss @atom:s6 + @angle:sh-ss-sh @atom:sh @atom:ss @atom:sh + @angle:sh-ss-ss @atom:sh @atom:ss @atom:ss + @angle:s-ss-s @atom:s @atom:ss @atom:s + @angle:ss-ss-ss @atom:ss @atom:ss @atom:ss + @angle:c3-sx-ca @atom:c3 @atom:sx @atom:ca + @angle:c3-sx-cc @atom:c3 @atom:sx @atom:cc + @angle:c3-sx-ce @atom:c3 @atom:sx @atom:ce + @angle:c3-sx-cf @atom:c3 @atom:sx @atom:cf + @angle:c3-sx-ne @atom:c3 @atom:sx @atom:ne + @angle:c3-sx-nf @atom:c3 @atom:sx @atom:nf + @angle:c3-sx-o @atom:c3 @atom:sx @atom:o + @angle:c3-sx-pe @atom:c3 @atom:sx @atom:pe + @angle:c3-sx-pf @atom:c3 @atom:sx @atom:pf + @angle:c3-sx-px @atom:c3 @atom:sx @atom:px + @angle:c3-sx-py @atom:c3 @atom:sx @atom:py + @angle:c3-sx-sx @atom:c3 @atom:sx @atom:sx + @angle:c3-sx-sy @atom:c3 @atom:sx @atom:sy + @angle:ca-sx-ca @atom:ca @atom:sx @atom:ca + @angle:ca-sx-o @atom:ca @atom:sx @atom:o + @angle:c-sx-c3 @atom:c @atom:sx @atom:c3 + @angle:c-sx-c @atom:c @atom:sx @atom:c + @angle:cc-sx-o @atom:cc @atom:sx @atom:o + @angle:ce-sx-ce @atom:ce @atom:sx @atom:ce + @angle:ce-sx-o @atom:ce @atom:sx @atom:o + @angle:cf-sx-cf @atom:cf @atom:sx @atom:cf + @angle:cf-sx-o @atom:cf @atom:sx @atom:o + @angle:c-sx-o @atom:c @atom:sx @atom:o + @angle:ne-sx-ne @atom:ne @atom:sx @atom:ne + @angle:ne-sx-o @atom:ne @atom:sx @atom:o + @angle:nf-sx-nf @atom:nf @atom:sx @atom:nf + @angle:nf-sx-o @atom:nf @atom:sx @atom:o + @angle:o-sx-pe @atom:o @atom:sx @atom:pe + @angle:o-sx-pf @atom:o @atom:sx @atom:pf + @angle:o-sx-px @atom:o @atom:sx @atom:px + @angle:o-sx-py @atom:o @atom:sx @atom:py + @angle:o-sx-sx @atom:o @atom:sx @atom:sx + @angle:o-sx-sy @atom:o @atom:sx @atom:sy + @angle:pe-sx-pe @atom:pe @atom:sx @atom:pe + @angle:pf-sx-pf @atom:pf @atom:sx @atom:pf + @angle:py-sx-py @atom:py @atom:sx @atom:py + @angle:sx-sx-sx @atom:sx @atom:sx @atom:sx + @angle:sy-sx-sy @atom:sy @atom:sx @atom:sy + @angle:c3-sy-ca @atom:c3 @atom:sy @atom:ca + @angle:c3-sy-cc @atom:c3 @atom:sy @atom:cc + @angle:c3-sy-ce @atom:c3 @atom:sy @atom:ce + @angle:c3-sy-cf @atom:c3 @atom:sy @atom:cf + @angle:c3-sy-ne @atom:c3 @atom:sy @atom:ne + @angle:c3-sy-nf @atom:c3 @atom:sy @atom:nf + @angle:c3-sy-o @atom:c3 @atom:sy @atom:o + @angle:c3-sy-pe @atom:c3 @atom:sy @atom:pe + @angle:c3-sy-pf @atom:c3 @atom:sy @atom:pf + @angle:c3-sy-px @atom:c3 @atom:sy @atom:px + @angle:c3-sy-py @atom:c3 @atom:sy @atom:py + @angle:c3-sy-sx @atom:c3 @atom:sy @atom:sx + @angle:c3-sy-sy @atom:c3 @atom:sy @atom:sy + @angle:ca-sy-ca @atom:ca @atom:sy @atom:ca + @angle:ca-sy-cc @atom:ca @atom:sy @atom:cc + @angle:ca-sy-n3 @atom:ca @atom:sy @atom:n3 + @angle:ca-sy-n @atom:ca @atom:sy @atom:n + @angle:ca-sy-ne @atom:ca @atom:sy @atom:ne + @angle:ca-sy-nh @atom:ca @atom:sy @atom:nh + @angle:ca-sy-o @atom:ca @atom:sy @atom:o + @angle:ca-sy-oh @atom:ca @atom:sy @atom:oh + @angle:ca-sy-os @atom:ca @atom:sy @atom:os + @angle:c-sy-c3 @atom:c @atom:sy @atom:c3 + @angle:c-sy-c @atom:c @atom:sy @atom:c + @angle:cc-sy-n3 @atom:cc @atom:sy @atom:n3 + @angle:cc-sy-o @atom:cc @atom:sy @atom:o + @angle:cd-sy-n3 @atom:cd @atom:sy @atom:n3 + @angle:cd-sy-nh @atom:cd @atom:sy @atom:nh + @angle:cd-sy-o @atom:cd @atom:sy @atom:o + @angle:ce-sy-ce @atom:ce @atom:sy @atom:ce + @angle:ce-sy-o @atom:ce @atom:sy @atom:o + @angle:cf-sy-cf @atom:cf @atom:sy @atom:cf + @angle:cf-sy-o @atom:cf @atom:sy @atom:o + @angle:c-sy-o @atom:c @atom:sy @atom:o + @angle:f-sy-o @atom:f @atom:sy @atom:o + @angle:n2-sy-o @atom:n2 @atom:sy @atom:o + @angle:n3-sy-ne @atom:n3 @atom:sy @atom:ne + @angle:n3-sy-o @atom:n3 @atom:sy @atom:o + @angle:na-sy-na @atom:na @atom:sy @atom:na + @angle:nc-sy-nc @atom:nc @atom:sy @atom:nc + @angle:nd-sy-nd @atom:nd @atom:sy @atom:nd + @angle:ne-sy-ne @atom:ne @atom:sy @atom:ne + @angle:ne-sy-o @atom:ne @atom:sy @atom:o + @angle:nf-sy-nf @atom:nf @atom:sy @atom:nf + @angle:nf-sy-o @atom:nf @atom:sy @atom:o + @angle:nh-sy-o @atom:nh @atom:sy @atom:o + @angle:n-sy-o @atom:n @atom:sy @atom:o + @angle:o-sy-o @atom:o @atom:sy @atom:o + @angle:o-sy-oh @atom:o @atom:sy @atom:oh + @angle:o-sy-os @atom:o @atom:sy @atom:os + @angle:o-sy-pe @atom:o @atom:sy @atom:pe + @angle:o-sy-pf @atom:o @atom:sy @atom:pf + @angle:o-sy-px @atom:o @atom:sy @atom:px + @angle:o-sy-py @atom:o @atom:sy @atom:py + @angle:o-sy-sx @atom:o @atom:sy @atom:sx + @angle:o-sy-sy @atom:o @atom:sy @atom:sy + @angle:py-sy-py @atom:py @atom:sy @atom:py + @angle:sx-sy-sx @atom:sx @atom:sy @atom:sx + @angle:sy-sy-sy @atom:sy @atom:sy @atom:sy + @angle:c2-c1-cf @atom:c2 @atom:c1 @atom:cf + @angle:c3-c1-ch @atom:c3 @atom:c1 @atom:ch + @angle:nf-c1-s @atom:nf @atom:c1 @atom:s + @angle:br-c2-cf @atom:br @atom:c2 @atom:cf + @angle:cd-c2-h4 @atom:cd @atom:c2 @atom:h4 + @angle:cd-c2-nh @atom:cd @atom:c2 @atom:nh + @angle:cd-c2-o @atom:cd @atom:c2 @atom:o + @angle:cf-c2-cl @atom:cf @atom:c2 @atom:cl + @angle:cf-c2-h4 @atom:cf @atom:c2 @atom:h4 + @angle:cf-c2-na @atom:cf @atom:c2 @atom:na + @angle:cf-c2-nh @atom:cf @atom:c2 @atom:nh + @angle:cf-c2-no @atom:cf @atom:c2 @atom:no + @angle:cf-c2-o @atom:cf @atom:c2 @atom:o + @angle:cf-c2-oh @atom:cf @atom:c2 @atom:oh + @angle:cf-c2-os @atom:cf @atom:c2 @atom:os + @angle:h4-c2-nf @atom:h4 @atom:c2 @atom:nf + @angle:h5-c2-nf @atom:h5 @atom:c2 @atom:nf + @angle:nf-c2-os @atom:nf @atom:c2 @atom:os + @angle:nf-c2-ss @atom:nf @atom:c2 @atom:ss + @angle:n-c2-nf @atom:n @atom:c2 @atom:nf + @angle:ca-c3-cf @atom:ca @atom:c3 @atom:cf + @angle:cd-c3-cx @atom:cd @atom:c3 @atom:cx + @angle:c-c3-cf @atom:c @atom:c3 @atom:cf + @angle:cd-c3-hx @atom:cd @atom:c3 @atom:hx + @angle:cd-c3-n2 @atom:cd @atom:c3 @atom:n2 + @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:* + 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@atom:* + @dihedral:X-os-s4-X @atom:* @atom:os @atom:s4 @atom:* + @dihedral:X-os-sx-X @atom:* @atom:os @atom:sx @atom:* + @dihedral:X-os-s6-X @atom:* @atom:os @atom:s6 @atom:* + @dihedral:X-os-sy-X @atom:* @atom:os @atom:sy @atom:* + @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:* + @dihedral:X-os-p2-X @atom:* @atom:os @atom:p2 @atom:* + @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:* + @dihedral:X-os-pe-X @atom:* @atom:os @atom:pe @atom:* + @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:* + @dihedral:X-os-pf-X @atom:* @atom:os @atom:pf @atom:* + @dihedral:X-os-p3-X @atom:* @atom:os @atom:p3 @atom:* + @dihedral:X-os-p4-X @atom:* @atom:os @atom:p4 @atom:* + @dihedral:X-os-px-X @atom:* @atom:os @atom:px @atom:* + @dihedral:X-os-p5-X @atom:* @atom:os @atom:p5 @atom:* + @dihedral:X-os-py-X @atom:* @atom:os @atom:py @atom:* + @dihedral:X-p2-p2-X @atom:* @atom:p2 @atom:p2 @atom:* + @dihedral:X-p2-pe-X @atom:* @atom:p2 @atom:pe @atom:* + @dihedral:X-p2-pf-X @atom:* @atom:p2 @atom:pf @atom:* + @dihedral:X-p2-pc-X @atom:* @atom:p2 @atom:pc @atom:* + @dihedral:X-p2-pd-X @atom:* @atom:p2 @atom:pd @atom:* + @dihedral:X-pe-pe-X @atom:* @atom:pe @atom:pe @atom:* + @dihedral:X-pf-pf-X @atom:* @atom:pf @atom:pf @atom:* + @dihedral:X-pc-pc-X @atom:* @atom:pc @atom:pc @atom:* + @dihedral:X-pd-pd-X @atom:* @atom:pd @atom:pd @atom:* + @dihedral:X-pc-pd-X @atom:* @atom:pc @atom:pd @atom:* + @dihedral:X-p2-p3-X @atom:* @atom:p2 @atom:p3 @atom:* + @dihedral:X-pe-p3-X @atom:* @atom:pe @atom:p3 @atom:* + @dihedral:X-pf-p3-X @atom:* @atom:pf @atom:p3 @atom:* + @dihedral:X-p2-p4-X @atom:* @atom:p2 @atom:p4 @atom:* + @dihedral:X-pe-px-X @atom:* @atom:pe @atom:px @atom:* + @dihedral:X-pf-px-X @atom:* @atom:pf @atom:px @atom:* + @dihedral:X-p2-p5-X @atom:* @atom:p2 @atom:p5 @atom:* + @dihedral:X-pe-py-X @atom:* @atom:pe @atom:py @atom:* + @dihedral:X-pf-py-X @atom:* @atom:pf @atom:py @atom:* + @dihedral:X-p2-sh-X @atom:* @atom:p2 @atom:sh @atom:* + @dihedral:X-pe-sh-X @atom:* @atom:pe @atom:sh @atom:* + @dihedral:X-pf-sh-X @atom:* @atom:pf @atom:sh @atom:* + @dihedral:X-p2-ss-X @atom:* @atom:p2 @atom:ss @atom:* + @dihedral:X-pe-ss-X @atom:* @atom:pe @atom:ss @atom:* + @dihedral:X-pf-ss-X @atom:* @atom:pf @atom:ss @atom:* + @dihedral:X-p2-s4-X @atom:* @atom:p2 @atom:s4 @atom:* + @dihedral:X-pe-sx-X @atom:* @atom:pe @atom:sx @atom:* + @dihedral:X-pf-sx-X @atom:* @atom:pf @atom:sx @atom:* + @dihedral:X-p2-s6-X @atom:* @atom:p2 @atom:s6 @atom:* + @dihedral:X-pe-sy-X @atom:* @atom:pe @atom:sy @atom:* + @dihedral:X-pf-sy-X @atom:* @atom:pf @atom:sy @atom:* + @dihedral:X-p3-p3-X @atom:* @atom:p3 @atom:p3 @atom:* + @dihedral:X-p3-p4-X @atom:* @atom:p3 @atom:p4 @atom:* + @dihedral:X-p3-px-X @atom:* @atom:p3 @atom:px @atom:* + @dihedral:X-p3-p5-X @atom:* @atom:p3 @atom:p5 @atom:* + @dihedral:X-p3-py-X @atom:* @atom:p3 @atom:py @atom:* + @dihedral:X-p3-sh-X @atom:* @atom:p3 @atom:sh @atom:* + @dihedral:X-p3-ss-X @atom:* @atom:p3 @atom:ss @atom:* + @dihedral:X-p3-s4-X @atom:* @atom:p3 @atom:s4 @atom:* + @dihedral:X-p3-sx-X @atom:* @atom:p3 @atom:sx @atom:* + @dihedral:X-p3-s6-X @atom:* @atom:p3 @atom:s6 @atom:* + @dihedral:X-p3-sy-X @atom:* @atom:p3 @atom:sy @atom:* + @dihedral:X-p4-p4-X @atom:* @atom:p4 @atom:p4 @atom:* + @dihedral:X-px-px-X @atom:* @atom:px @atom:px @atom:* + @dihedral:X-p4-p5-X @atom:* @atom:p4 @atom:p5 @atom:* + @dihedral:X-px-py-X @atom:* @atom:px @atom:py @atom:* + @dihedral:X-p4-s4-X @atom:* @atom:p4 @atom:s4 @atom:* + @dihedral:X-px-sx-X @atom:* @atom:px @atom:sx @atom:* + @dihedral:X-p4-s6-X @atom:* @atom:p4 @atom:s6 @atom:* + @dihedral:X-px-sy-X @atom:* @atom:px @atom:sy @atom:* + @dihedral:X-p4-sh-X @atom:* @atom:p4 @atom:sh @atom:* + @dihedral:X-px-sh-X @atom:* @atom:px @atom:sh @atom:* + @dihedral:X-p4-ss-X @atom:* @atom:p4 @atom:ss @atom:* + @dihedral:X-px-ss-X @atom:* @atom:px @atom:ss @atom:* + @dihedral:X-p5-p5-X @atom:* @atom:p5 @atom:p5 @atom:* + @dihedral:X-py-py-X @atom:* @atom:py @atom:py @atom:* + @dihedral:X-p5-sh-X @atom:* @atom:p5 @atom:sh @atom:* + @dihedral:X-py-sh-X @atom:* @atom:py @atom:sh @atom:* + @dihedral:X-p5-ss-X @atom:* @atom:p5 @atom:ss @atom:* + @dihedral:X-py-ss-X @atom:* @atom:py @atom:ss @atom:* + @dihedral:X-p5-s4-X @atom:* @atom:p5 @atom:s4 @atom:* + @dihedral:X-py-sx-X @atom:* @atom:py @atom:sx @atom:* + @dihedral:X-p5-s6-X @atom:* @atom:p5 @atom:s6 @atom:* + @dihedral:X-py-sy-X @atom:* @atom:py @atom:sy @atom:* + @dihedral:X-sh-sh-X @atom:* @atom:sh @atom:sh @atom:* + @dihedral:X-sh-ss-X @atom:* @atom:sh @atom:ss @atom:* + @dihedral:X-sh-s4-X @atom:* @atom:sh @atom:s4 @atom:* + @dihedral:X-sh-sx-X @atom:* @atom:sh @atom:sx @atom:* + @dihedral:X-sh-s6-X @atom:* @atom:sh @atom:s6 @atom:* + @dihedral:X-sh-sy-X @atom:* @atom:sh @atom:sy @atom:* + @dihedral:X-ss-ss-X @atom:* @atom:ss @atom:ss @atom:* + @dihedral:X-ss-s4-X @atom:* @atom:ss @atom:s4 @atom:* + @dihedral:X-ss-sx-X @atom:* @atom:ss @atom:sx @atom:* + @dihedral:X-ss-s6-X @atom:* @atom:ss @atom:s6 @atom:* + @dihedral:X-ss-sy-X @atom:* @atom:ss @atom:sy @atom:* + @dihedral:X-s4-s4-X @atom:* @atom:s4 @atom:s4 @atom:* + @dihedral:X-sx-sx-X @atom:* @atom:sx @atom:sx @atom:* + @dihedral:X-s4-s6-X @atom:* @atom:s4 @atom:s6 @atom:* + @dihedral:X-sx-sy-X @atom:* @atom:sx @atom:sy @atom:* + @dihedral:X-s6-s6-X @atom:* @atom:s6 @atom:s6 @atom:* + @dihedral:X-sy-sy-X @atom:* @atom:sy @atom:sy @atom:* + @dihedral:X-cf-pe-X @atom:* @atom:cf @atom:pe @atom:* + @dihedral:X-nd-os-X @atom:* @atom:nd @atom:os @atom:* + @dihedral:X-nd-ss-X @atom:* @atom:nd @atom:ss @atom:* + @dihedral:X-nf-pe-X @atom:* @atom:nf @atom:pe @atom:* + @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs + @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs + @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3 + @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3 + @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c + @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c + @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2 + @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2 + @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n + @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n + @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c + @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c + @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c + @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c + @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c + @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n + @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n + @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o + @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o + @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o + @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o + @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o + @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o + @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o + @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o + @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o + @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o + @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o + @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o + @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o + @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o + @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 + @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 + @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca + @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca + @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o + @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o + @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho + @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho + @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 + @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 + @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 + @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 + @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o + @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o + @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o + @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o + @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc + @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3 + @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 + @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 + @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 + @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 + @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o + @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o + @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o + @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o + @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 + @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 + @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 + @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 + @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 + @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 + @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 + @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 + @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 + @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c + @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c + @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os + @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os + @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os + @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na + @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na + @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 + @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 + @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 + @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 + @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os + @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os + @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh + @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh + @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh + @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh + @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f + @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f + @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl + @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl + @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br + @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br + @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os + @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os + @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh + @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh + @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f + @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f + @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl + @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl + @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br + @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br + @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os + @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os + @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh + @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh + @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f + @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f + @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl + @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl + @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br + @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br + } # (end of Dihedrals By Type) + + write_once("In Settings") { + improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes + improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 + improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 + improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 # + improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 # + improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 # + improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 # + improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 # + improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 # + improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 # + improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 # + improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 # + improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) + improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 # + improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 # + improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 + improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 # + improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 + improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 + improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (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/moltemplate/force_fields/graphene.lt b/tools/moltemplate/moltemplate/force_fields/graphene.lt new file mode 100644 index 0000000000..3bc476c3ab --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/graphene.lt @@ -0,0 +1,61 @@ +# 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 + + # The Lennard-Jones parameters above were chosen to realistically model + # the interaction between graphene and water + # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, + # Chem Phys Lett, 348:187 (2001) + # NOTE: If you want to simulate movement of the carbon atoms, then you must + # choose a more appropriate force field for the carbon atoms, such as + # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. + # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, + # demonstrates how to use the AIREBO potential in LAMMPS.) + + # 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/moltemplate/force_fields/graphite.lt b/tools/moltemplate/moltemplate/force_fields/graphite.lt new file mode 100644 index 0000000000..49fb49fb08 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/graphite.lt @@ -0,0 +1,61 @@ +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. 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a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt new file mode 100644 index 0000000000..0c9614632c --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt @@ -0,0 +1,633 @@ +########################################################################### +## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## +## SOURCE: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 ## +## CREDIT: Sebastian Echeverri (file format conversion) ## +########################################################################### +# This file was generated using: +# tinkerparm2lt.py -name LOPLSAA -file loplsaa_ext.prm -dihedral-style opls +# (and then edited manually to make sure the +# bond, angle, and improper interactions for these atoms +# remain unchanged) + + +import "oplsaa.lt" # <-- Load the ordinary OPLS parameters + # We will extend and override them below + + + +OPLSAA { + + # Additional atom types and parameters appended to the OPLSAA force-field: + + write_once("In Charges") { + set type @atom:80L charge -0.222 # "Alkane CH3- (LOPLS CT_CH3)" + set type @atom:81L charge -0.148 # "Alkane -CH2- (LOPLS CT_CH2)" + set type @atom:85LCH3 charge 0.074 # "Alkane H-C CH3 (LOPLS HC_CH3)" + set type @atom:85LCH2 charge 0.074 # "Alkane H-C CH2 (LOPLS HC_CH2)" + set type @atom:87L charge -0.16 # "Alkene RH-C= (LOPLS CM_CH)" + set type @atom:89L charge 0.16 # "Alkene H-C= (LOPLS HC_CH)" + set type @atom:86L charge 0.0 # "Alkene R2-C= (LOPLS)" + set type @atom:88L charge -0.23 # "Alkene H2-C= (LOPLS)" + set type @atom:169L charge 0.005 # "Chloroalkene Cl-CH= (LOPLS)" + set type @atom:266L charge -0.07 # "Uracil & Thymine C5 (LOPLS)" + set type @atom:267L charge 0.08 # "Uracil & Thymine C6 (LOPLS)" + set type @atom:280L charge -0.06 # "Cytosine C5 (LOPLS)" + set type @atom:281L charge 0.1 # "Cytosine C6 (LOPLS)" + set type @atom:324L charge -0.06 # "CytosineH+ C5 (LOPLS)" + set type @atom:325L charge 0.1 # "CytosineH+ C6 (LOPLS)" + set type @atom:340L charge 0.18 # "Trifluorothymine CF3- (LOPLS)" + set type @atom:342L charge 0.12 # "Chloroalkene Cl2-C= (LOPLS)" + set type @atom:458L charge -0.03 # "Vinyl Ether =CH-OR (LOPLS)" + set type @atom:459L charge 0.085 # "Vinyl Ether =CR-OR (LOPLS)" + set type @atom:649L charge -0.344 # "Cl..CH3..Cl- Sn2 TS (LOPLS)" + set type @atom:900L charge -0.25 # "Allene/Ketene H2C=C=X (LOPLS)" + set type @atom:901L charge -0.1 # "Allene/Ketene HRC=C=X (LOPLS)" + set type @atom:902L charge 0.05 # "Allene/Ketene R2C=C=X (LOPLS)" + } #(end of atom partial charges) + + + write_once("Data Masses") { + @atom:80L 12.011 + @atom:81L 12.011 + @atom:85LCH3 1.008 + @atom:85LCH2 1.008 + @atom:87L 12.011 + @atom:89L 1.008 + @atom:86L 12.011 + @atom:88L 12.011 + @atom:169L 12.011 + @atom:266L 12.011 + @atom:267L 12.011 + @atom:280L 12.011 + @atom:281L 12.011 + @atom:324L 12.011 + @atom:325L 12.011 + @atom:340L 12.011 + @atom:342L 12.011 + @atom:458L 12.011 + @atom:459L 12.011 + @atom:649L 12.011 + @atom:900L 12.011 + @atom:901L 12.011 + @atom:902L 12.011 + } #(end of atom masses) + + # ------- force-field-IDs for bonded interaction lookup ------- + # (First append the "force-field-ID" to the atom type name. + # Later use these expanded names for force-field lookup.) + replace{ @atom:80L @atom:80L_b13_a13_d13L_i13 } + replace{ @atom:81L @atom:81L_b13_a13_d13L_i13 } + replace{ @atom:85LCH3 @atom:85LCH3_b46_a46_d46_i46 } + replace{ @atom:85LCH2 @atom:85LCH2_b46_a46_d46_i46 } + replace{ @atom:87L @atom:87L_b47_a47_d47L_i47 } + replace{ @atom:89L @atom:89L_b46_a46_d46_i46 } + replace{ @atom:86L @atom:86L_b47_a47_d47L_i47 } + replace{ @atom:88L @atom:88L_b47_a47_d47L_i47 } + replace{ @atom:169L @atom:169L_b47_a47_d47L_i47 } + replace{ @atom:266L @atom:266L_b47_a47_d47L_i47 } + replace{ @atom:267L @atom:267L_b47_a47_d47L_i47 } + replace{ @atom:280L @atom:280L_b47_a47_d47L_i47 } + replace{ @atom:281L @atom:281L_b47_a47_d47L_i47 } + replace{ @atom:324L @atom:324L_b47_a47_d47L_i47 } + replace{ @atom:325L @atom:325L_b47_a47_d47L_i47 } + replace{ @atom:340L @atom:340L_b47_a47_d47L_i47 } + replace{ @atom:342L @atom:342L_b47_a47_d47L_i47 } + replace{ @atom:458L @atom:458L_b47_a47_d47L_i47 } + replace{ @atom:459L @atom:459L_b47_a47_d47L_i47 } + replace{ @atom:649L @atom:649L_b47_a47_d47L_i47 } + replace{ @atom:900L @atom:900L_b47_a47_d47L_i47 } + replace{ @atom:901L @atom:901L_b47_a47_d47L_i47 } + replace{ @atom:902L @atom:902L_b47_a47_d47L_i47 } + #(end of force-field-IDs) + + write_once("In Settings") { + pair_coeff @atom:80L_b13_a13_d13L_i13 @atom:80L_b13_a13_d13L_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:81L_b13_a13_d13L_i13 @atom:81L_b13_a13_d13L_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:85LCH3_b46_a46_d46_i46 @atom:85LCH3_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:85LCH2_b46_a46_d46_i46 @atom:85LCH2_b46_a46_d46_i46 lj/cut/coul/long 0.026290630975 2.5 + pair_coeff @atom:87L_b47_a47_d47L_i47 @atom:87L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:89L_b46_a46_d46_i46 @atom:89L_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:86L_b47_a47_d47L_i47 @atom:86L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:88L_b47_a47_d47L_i47 @atom:88L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:169L_b47_a47_d47L_i47 @atom:169L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:266L_b47_a47_d47L_i47 @atom:266L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:267L_b47_a47_d47L_i47 @atom:267L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:280L_b47_a47_d47L_i47 @atom:280L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:281L_b47_a47_d47L_i47 @atom:281L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:324L_b47_a47_d47L_i47 @atom:324L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:325L_b47_a47_d47L_i47 @atom:325L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:340L_b47_a47_d47L_i47 @atom:340L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:342L_b47_a47_d47L_i47 @atom:342L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:458L_b47_a47_d47L_i47 @atom:458L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:459L_b47_a47_d47L_i47 @atom:459L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:649L_b47_a47_d47L_i47 @atom:649L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:900L_b47_a47_d47L_i47 @atom:900L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:901L_b47_a47_d47L_i47 @atom:901L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:902L_b47_a47_d47L_i47 @atom:902L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3 + } #(end of pair_coeffs) + + + # Bond parameters for these atoms are not modified + + # Angle parameters for these atoms are not modified + + # Improper parameters for these atoms are not modified + + # Dihedral parameters for some of these atoms are modified: + + write_once("In Settings") { + dihedral_coeff @dihedral:13L-13L-13L-13L opls 0.6446926386 -0.2143420172 0.1782194073 0.0 + dihedral_coeff @dihedral:X-47L-47L-X opls 0.0 12.2502629063 0.0 0.0 + dihedral_coeff @dihedral:47L-47L-13L-13L opls -0.8050121893 0.3218905354 -0.1032768881 0.0 + dihedral_coeff @dihedral:13L-13L-13L-47L opls 0.4821902486 0.1343683078 0.1777461759 0.0 + } #(end of dihedral_coeffs) + + + # First we must slightly loosen the requirements to generate dihedrals + # involving atom types d13 or d47. We want the same rules to apply + # for atoms of type d13L and d47L. To cover both of these cases, + # I replaced "d13_" with "d13*_" in the lines below: + # (Later I will add the custom dihedrals for these atom types.) + + write_once("Data Dihedrals By Type") { + @dihedral:2-2-2-13 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13*_i* + @dihedral:2-2-13-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d2_i* + @dihedral:4-3-3-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-3-3-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-3-3-24 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* + @dihedral:13-3-3-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* + @dihedral:13-3-5-7 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:1-3-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:1-3-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:3-3-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:4-3-13-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:* + @dihedral:4-3-13-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:4-3-13-21 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i* + @dihedral:4-3-13-44 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* + @dihedral:4-3-13-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* + @dihedral:4-3-13-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:4-3-13-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* + @dihedral:5-3-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:5-3-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* + @dihedral:5-3-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:13-3-13-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-3-13-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:20-3-13-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:20-3-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:21-3-13-13 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:21-3-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:24-3-13-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:24-3-13-21 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i* + @dihedral:24-3-13-24 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* + @dihedral:24-3-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:46-3-13-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-3-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:48-3-13-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:52-3-13-13 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:52-3-13-44 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* + @dihedral:52-3-13-46 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:65-3-13-13 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:65-3-13-46 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:107-3-13-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:4-3-20-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-3-20-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-3-20-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* + @dihedral:24-3-20-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-3-20-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:48-3-20-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:3-3-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:4-3-24-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:4-3-24-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47*_i* + @dihedral:5-3-24-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-3-24-5 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i* + @dihedral:13-3-24-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-3-24-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:13-3-24-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* + @dihedral:20-3-24-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:24-3-24-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-3-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:47-3-24-45 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:X-3-47-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:4-3-47-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:4-3-47-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:5-3-47-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:24-3-47-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:24-3-47-47 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:107-3-47-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:107-3-47-47 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-3-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:X-3-50-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i* + @dihedral:4-3-50-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:5-3-50-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-3-50-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-3-56-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:* + @dihedral:13-3-56-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* + @dihedral:4-3-107-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-3-107-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* + @dihedral:7-5-13-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d2_i* + @dihedral:7-5-13-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d6_i* + @dihedral:7-5-13-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:7-5-13-46 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:7-5-13-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* + @dihedral:7-5-13-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* + @dihedral:7-5-13-50 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* + @dihedral:7-5-44-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* + @dihedral:7-5-47-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:7-5-79-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i* + @dihedral:X-13-13-3 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* + @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:X-13-13-24 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* + @dihedral:1-13-13-1 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d1_i* + @dihedral:1-13-13-5 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i* + @dihedral:1-13-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:1-13-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:3-13-13-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* + @dihedral:3-13-13-5 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i* + @dihedral:3-13-13-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:3-13-13-15 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* + @dihedral:3-13-13-16 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* + @dihedral:3-13-13-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* + @dihedral:3-13-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:3-13-13-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* + @dihedral:3-13-13-80 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* + @dihedral:5-13-13-5 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i* + @dihedral:5-13-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:5-13-13-20 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* + @dihedral:5-13-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* + @dihedral:5-13-13-24 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* + @dihedral:5-13-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:13-13-13-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-13-15 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* + @dihedral:13-13-13-16 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* + @dihedral:13-13-13-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* + @dihedral:13-13-13-21 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i* + @dihedral:13-13-13-44 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* + @dihedral:13-13-13-24 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* + @dihedral:13-13-13-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:13-13-13-51 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* + @dihedral:13-13-13-53 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* + @dihedral:13-13-13-65 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d65_i* + @dihedral:13-13-13-66 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d66_i* + @dihedral:13-13-13-79 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* + @dihedral:13-13-13-107 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* + @dihedral:13-13-13-108 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* + @dihedral:15-13-13-46 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:16-13-13-46 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:19-13-13-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:20-13-13-20 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* + @dihedral:20-13-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:21-13-13-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i* + @dihedral:21-13-13-44 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* + @dihedral:21-13-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:44-13-13-44 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* + @dihedral:44-13-13-46 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:44-13-13-48 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* + @dihedral:24-13-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:24-13-13-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* + @dihedral:24-13-13-80 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* + @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* + @dihedral:46-13-13-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-13-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* + @dihedral:46-13-13-53 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* + @dihedral:46-13-13-55 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* + @dihedral:46-13-13-59 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* + @dihedral:46-13-13-62 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i* + @dihedral:46-13-13-65 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d65_i* + @dihedral:46-13-13-66 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d66_i* + @dihedral:46-13-13-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* + @dihedral:46-13-13-80 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* + @dihedral:46-13-13-82 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i* + @dihedral:46-13-13-83 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* + @dihedral:46-13-13-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* + @dihedral:46-13-13-87 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* + @dihedral:46-13-13-88 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i* + @dihedral:46-13-13-102 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i* + @dihedral:46-13-13-104 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i* + @dihedral:46-13-13-107 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* + @dihedral:46-13-13-108 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* + @dihedral:46-13-13-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* + @dihedral:48-13-13-53 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* + @dihedral:108-13-13-108 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* + @dihedral:13-13-15-17 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i* + @dihedral:46-13-15-17 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i* + @dihedral:13-13-16-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-16-16 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* + @dihedral:46-13-16-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-16-16 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* + @dihedral:46-13-16-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* + @dihedral:X-13-18-19 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i* + @dihedral:46-13-18-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i* + @dihedral:X-13-19-18 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* + @dihedral:X-13-19-19 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* + @dihedral:13-13-19-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* + @dihedral:46-13-19-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* + @dihedral:X-13-20-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:56-13-20-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:57-13-20-13 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-20-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* + @dihedral:13-13-20-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-20-64 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* + @dihedral:46-13-20-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:* + @dihedral:46-13-20-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* + @dihedral:46-13-20-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* + @dihedral:46-13-20-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-20-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* + @dihedral:46-13-20-64 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* + @dihedral:13-13-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-44-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-44-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-44-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* + @dihedral:X-13-24-45 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:3-13-24-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* + @dihedral:3-13-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:3-13-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:13-13-24-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* + @dihedral:13-13-24-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-24-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:13-13-24-59 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* + @dihedral:13-13-24-79 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* + @dihedral:13-13-24-91 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* + @dihedral:46-13-24-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* + @dihedral:46-13-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-24-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-24-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* + @dihedral:48-13-24-59 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* + @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:X-13-47-50 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* + @dihedral:1-13-47-47 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-13-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-47-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-13-47-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* + @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:46-13-47-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* + @dihedral:46-13-47-110 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i* + @dihedral:47-13-47-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:47-13-47-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:X-13-48-48 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:1-13-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* + @dihedral:21-13-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:64-13-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:65-13-48-48 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:X-13-50-47 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-13-50-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* + @dihedral:46-13-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:46-13-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* + @dihedral:46-13-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* + @dihedral:13-13-51-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:* + @dihedral:13-13-51-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-51-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* + @dihedral:13-13-53-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-53-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-53-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-53-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-53-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-53-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* + @dihedral:13-13-55-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* + @dihedral:13-13-55-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-55-54 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* + @dihedral:46-13-55-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-55-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-55-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-56-18 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d18_i* + @dihedral:X-13-57-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:* + @dihedral:13-13-57-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:* + @dihedral:13-13-57-62 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* + @dihedral:13-13-57-82 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* + @dihedral:20-13-57-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:* + @dihedral:20-13-57-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* + @dihedral:20-13-57-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* + @dihedral:13-13-59-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:* + @dihedral:13-13-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* + @dihedral:46-13-59-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:* + @dihedral:13-13-62-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i* @atom:* + @dihedral:46-13-62-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i* @atom:* + @dihedral:46-13-64-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* + @dihedral:46-13-64-52 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* + @dihedral:48-13-64-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* + @dihedral:48-13-64-52 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* + @dihedral:X-13-79-23 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:X-13-79-24 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i* + @dihedral:13-13-79-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-79-23 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:46-13-79-5 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d5_i* + @dihedral:46-13-79-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-79-23 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:46-13-79-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-80-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:* + @dihedral:13-13-80-60 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i* + @dihedral:13-13-80-84 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* + @dihedral:46-13-80-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:* + @dihedral:46-13-80-60 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i* + @dihedral:46-13-80-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* + @dihedral:13-13-82-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:46-13-82-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:13-13-83-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* @atom:* + @dihedral:46-13-83-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* @atom:* + @dihedral:1-13-84-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:13-13-84-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:13-13-84-57 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i* + @dihedral:21-13-84-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:46-13-84-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:1-13-87-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:13-13-87-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:21-13-87-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:46-13-87-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:13-13-88-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:46-13-88-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:X-13-90-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d90_i* @atom:* + @dihedral:46-13-90-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d90_i* @atom:* + @dihedral:46-13-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:13-13-95-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-95-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d46_i* + @dihedral:13-13-102-103 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* + @dihedral:46-13-102-103 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* + @dihedral:13-13-104-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-104-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13*_i* + @dihedral:X-13-105-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:* + @dihedral:13-13-105-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:* + @dihedral:13-13-105-62 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i* + @dihedral:13-13-105-82 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i* + @dihedral:20-13-105-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:* + @dihedral:20-13-105-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i* + @dihedral:20-13-105-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i* + @dihedral:3-13-107-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-107-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* + @dihedral:13-13-107-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-107-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* + @dihedral:46-13-107-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-107-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-108-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-13-108-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-108-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-108-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* + @dihedral:46-13-108-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i* + @dihedral:13-13-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:46-13-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-13-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:13-16-16-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-16-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-16-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* + @dihedral:13-16-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* + @dihedral:18-18-56-13 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-19-19-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-19-19-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d46_i* + @dihedral:13-19-19-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-19-19-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i* + @dihedral:46-19-19-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* + @dihedral:19-19-47-13 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:19-19-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:19-19-47-47 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-20-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-20-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + @dihedral:13-20-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-20-47-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:13-20-47-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-20-47-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* + @dihedral:13-20-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-20-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* + @dihedral:13-20-51-5 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d5_i* + @dihedral:13-20-51-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-20-51-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* + @dihedral:13-20-51-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i* + @dihedral:13-20-56-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i* + @dihedral:13-20-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* + @dihedral:13-20-64-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-20-64-52 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* + @dihedral:108-20-108-13 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-44-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-44-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + @dihedral:13-44-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-24-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-24-79-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* + @dihedral:13-24-82-61 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:47-24-86-48 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:47-24-86-56 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* + @dihedral:47-46-47-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:47-46-47-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:X-47-47-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:* + @dihedral:X-47-47-19 @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d19_i* + @dihedral:3-47-47-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i* + @dihedral:3-47-47-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:5-47-47-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:5-47-47-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:13-47-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-47-47-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d19_i* + @dihedral:13-47-47-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d20_i* + @dihedral:13-47-47-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:19-47-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:20-47-47-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:21-47-47-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d21_i* + @dihedral:21-47-47-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* + @dihedral:46-47-47-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* + @dihedral:13-47-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:46-47-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:46-47-48-56 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* + @dihedral:47-47-48-48 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-47-50-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-47-50-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:13-47-50-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i* + @dihedral:13-47-50-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* + @dihedral:13-47-50-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* + @dihedral:24-47-50-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i* + @dihedral:46-47-50-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i* + @dihedral:46-47-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:46-47-50-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i* + @dihedral:46-47-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* + @dihedral:46-47-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* + @dihedral:X-47-84-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:X-47-86-48 @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:3-47-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* + @dihedral:49-47-86-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:* + @dihedral:49-47-86-24 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d24_i* + @dihedral:X-47-87-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:X-47-88-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:13-47-110-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47*_i* + @dihedral:46-47-110-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47*_i* + @dihedral:X-48-48-13 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-48-48-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-48-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-48-48-49 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:13-48-48-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* + @dihedral:47-48-48-49 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:48-48-50-47 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:56-48-50-47 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:48-48-53-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* + @dihedral:55-48-55-13 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13*_i* + @dihedral:48-48-79-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i* + @dihedral:56-48-101-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d101_i* @atom:*_b*_a*_d13*_i* + @dihedral:48-48-109-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-50-50-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-50-50-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:13-50-50-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:46-50-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:47-50-50-47 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* + @dihedral:13-50-109-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-50-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:46-50-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* + @dihedral:47-50-109-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* + @dihedral:47-50-109-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:47-50-109-109 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:13-53-82-61 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:13-56-56-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-56-56-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* + @dihedral:4-89-90-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13*_i* + @dihedral:91-89-90-13 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-91-91-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-91-91-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* + @dihedral:13-109-109-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* + @dihedral:13-109-109-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:13-109-109-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i* + @dihedral:13-109-109-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* + @dihedral:13-109-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:24-3-13-53 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* + @dihedral:52-3-13-24 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* + @dihedral:3-13-13-53 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* + @dihedral:3-13-13-83 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* + @dihedral:3-13-13-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* + @dihedral:3-13-13-85 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* + @dihedral:5-13-13-53 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* + @dihedral:15-13-13-53 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* + @dihedral:16-13-13-53 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* + @dihedral:13-13-13-55 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* + @dihedral:24-13-13-83 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* + @dihedral:53-13-13-83 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* + @dihedral:24-13-13-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* + @dihedral:53-13-13-84 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* + @dihedral:24-13-13-85 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* + @dihedral:46-13-13-85 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* + @dihedral:53-13-13-85 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* + @dihedral:3-13-53-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* + @dihedral:3-13-53-54 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* + @dihedral:13-13-53-54 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* + @dihedral:46-13-55-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* + @dihedral:13-13-85-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:* + @dihedral:13-13-85-57 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d57_i* + @dihedral:46-13-85-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:* + @dihedral:13-13-13-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* + @dihedral:13-13-13-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* + } #(end of dihedrals by type) + + + # New dihedrals which have been customized: + # (These will override the rules above) + + write_once("Data Dihedrals By Type") { + @dihedral:13L-13L-13L-13L @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* + @dihedral:X-47L-47L-X @atom:* @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d47L_i* @atom:* + @dihedral:47L-47L-13L-13L @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* + @dihedral:13L-13L-13L-47L @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d47L_i* + } #(end of dihedrals by type) + +} # end of additional parameters appended to the "OPLSAA" object diff --git a/tools/moltemplate/moltemplate/force_fields/martini.lt b/tools/moltemplate/moltemplate/force_fields/martini.lt new file mode 100644 index 0000000000..3279e55dbc --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini.lt @@ -0,0 +1,2213 @@ +# Autogenerated by EMC 2 LT tool v0.1 on 2017-06-28 +# +# cd martini/ +# ./emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini +# mv -f martini.lt ../ +# +# Adapted from EMC by Pieter J. in 't Veld +# Originally written as, FFNAME:MARTINI STYLE:COARSE VERSION:V2.0 on Feb 2014 + +MARTINI { + write_once("Data Masses") { + @atom:BP4 72.000000 # BP4 + @atom:C1 72.000000 # C1 + @atom:C2 72.000000 # C2 + @atom:C3 72.000000 # C3 + @atom:C4 72.000000 # C4 + @atom:C5 72.000000 # C5 + @atom:N0 72.000000 # N0 + @atom:Na 72.000000 # Na + @atom:Nd 72.000000 # Nd + @atom:Nda 72.000000 # Nda + @atom:P1 72.000000 # P1 + @atom:P2 72.000000 # P2 + @atom:P3 72.000000 # P3 + @atom:P4 72.000000 # P4 + @atom:P5 72.000000 # P5 + @atom:Q0 72.000000 # Q0 + @atom:Qa 72.000000 # Qa + @atom:Qd 72.000000 # Qd + @atom:Qda 72.000000 # Qda + @atom:SC1 54.000000 # SC1 + @atom:SC2 54.000000 # SC2 + @atom:SC3 54.000000 # SC3 + @atom:SC4 54.000000 # SC4 + @atom:SC5 54.000000 # SC5 + @atom:SN0 54.000000 # SN0 + @atom:SNa 54.000000 # SNa + @atom:SNd 54.000000 # SNd + @atom:SNda 54.000000 # SNda + @atom:SP1 54.000000 # SP1 + @atom:SP2 54.000000 # SP2 + @atom:SP3 54.000000 # SP3 + @atom:SP4 54.000000 # SP4 + @atom:SP5 54.000000 # SP5 + @atom:SQ0 54.000000 # SQ0 + @atom:SQa 54.000000 # SQa + @atom:SQd 54.000000 # SQd + @atom:SQda 54.000000 # SQda + @atom:C41 72.000000 # C41 + @atom:C42 72.000000 # C42 + @atom:Na1 72.000000 # Na1 + @atom:Na2 72.000000 # Na2 + @atom:Qa1 72.000000 # Qa1 + @atom:Qa2 72.000000 # Qa2 + @atom:SC11 54.000000 # SC11 + @atom:SC110 54.000000 # SC110 + @atom:SC111 54.000000 # SC111 + @atom:SC112 54.000000 # SC112 + @atom:SC12 54.000000 # SC12 + @atom:SC13 54.000000 # SC13 + @atom:SC14 54.000000 # SC14 + @atom:SC15 54.000000 # SC15 + @atom:SC16 54.000000 # SC16 + @atom:SC17 54.000000 # SC17 + @atom:SC18 54.000000 # SC18 + @atom:SC19 54.000000 # SC19 + @atom:SC31 54.000000 # SC31 + @atom:SC32 54.000000 # SC32 + @atom:SC33 54.000000 # SC33 + @atom:SP11 54.000000 # SP11 + @atom:SP12 54.000000 # SP12 + } # end of atom masses + + # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- + replace{ @atom:BP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4} + replace{ @atom:C1 @atom:C1_bC1_aC1_dC1_iC1} + replace{ @atom:C2 @atom:C2_bC2_aC2_dC2_iC2} + replace{ @atom:C3 @atom:C3_bC3_aC3_dC3_iC3} + replace{ @atom:C4 @atom:C4_bC4_aC4_dC4_iC4} + replace{ @atom:C5 @atom:C5_bC5_aC5_dC5_iC5} + replace{ @atom:N0 @atom:N0_bN0_aN0_dN0_iN0} + replace{ @atom:Na @atom:Na_bNa_aNa_dNa_iNa} + replace{ @atom:Nd @atom:Nd_bNd_aNd_dNd_iNd} + replace{ @atom:Nda @atom:Nda_bNda_aNda_dNda_iNda} + replace{ @atom:P1 @atom:P1_bP1_aP1_dP1_iP1} + replace{ @atom:P2 @atom:P2_bP2_aP2_dP2_iP2} + replace{ @atom:P3 @atom:P3_bP3_aP3_dP3_iP3} + replace{ @atom:P4 @atom:P4_bP4_aP4_dP4_iP4} + replace{ @atom:P5 @atom:P5_bP5_aP5_dP5_iP5} + replace{ @atom:Q0 @atom:Q0_bQ0_aQ0_dQ0_iQ0} + replace{ @atom:Qa @atom:Qa_bQa_aQa_dQa_iQa} + replace{ @atom:Qd @atom:Qd_bQd_aQd_dQd_iQd} + replace{ @atom:Qda @atom:Qda_bQda_aQda_dQda_iQda} + replace{ @atom:SC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1} + replace{ @atom:SC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2} + replace{ @atom:SC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3} + replace{ @atom:SC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4} + replace{ @atom:SC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5} + replace{ @atom:SN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0} + replace{ @atom:SNa @atom:SNa_bSNa_aSNa_dSNa_iSNa} + replace{ @atom:SNd @atom:SNd_bSNd_aSNd_dSNd_iSNd} + replace{ @atom:SNda @atom:SNda_bSNda_aSNda_dSNda_iSNda} + replace{ @atom:SP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1} + replace{ @atom:SP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2} + replace{ @atom:SP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3} + replace{ @atom:SP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4} + replace{ @atom:SP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5} + replace{ @atom:SQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0} + replace{ @atom:SQa @atom:SQa_bSQa_aSQa_dSQa_iSQa} + replace{ @atom:SQd @atom:SQd_bSQd_aSQd_dSQd_iSQd} + replace{ @atom:SQda @atom:SQda_bSQda_aSQda_dSQda_iSQda} + replace{ @atom:C41 @atom:C41_bC4_aC41_dC41_iC41} + replace{ @atom:C42 @atom:C42_bC4_aC42_dC42_iC42} + replace{ @atom:Na1 @atom:Na1_bNa1_aNa1_dNa1_iNa1} + replace{ @atom:Na2 @atom:Na2_bNa2_aNa2_dNa2_iNa2} + replace{ @atom:Qa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1} + replace{ @atom:Qa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2} + replace{ @atom:SC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11} + replace{ @atom:SC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110} + replace{ @atom:SC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111} + replace{ @atom:SC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112} + replace{ @atom:SC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12} + replace{ @atom:SC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13} + replace{ @atom:SC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14} + replace{ @atom:SC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15} + replace{ @atom:SC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16} + replace{ @atom:SC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17} + replace{ @atom:SC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18} + replace{ @atom:SC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19} + replace{ @atom:SC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31} + replace{ @atom:SC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32} + replace{ @atom:SC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33} + replace{ @atom:SP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11} + replace{ @atom:SP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12} + # END EQUIVALENCE + + write_once("In Settings") { + # ----- Non-Bonded interactions ----- + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-BP4 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-C1 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-C2 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C3 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C4 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-C5 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-N0 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Na + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nd + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nda + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P1 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P2 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-P3 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 5.700000 # BP4-P4 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-P5 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Q0 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qa + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qd + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qda + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-SC1 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-SC2 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC3 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC4 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-SC5 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-SN0 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNa + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNd + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNda + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP1 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP2 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP3 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP4 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SP5 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQ0 + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQa + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQd + pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQda + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C1 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C2 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C3 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C4 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C5 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-N0 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Na + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nd + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nda + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-P1 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P2 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P3 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P4 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P5 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Q0 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qa + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qd + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qda + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC1 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC2 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC3 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC4 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC5 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SN0 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNa + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNd + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNda + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SP1 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP2 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP3 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP4 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP5 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQ0 + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQa + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQd + pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQda + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C2 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C3 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C4 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C5 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-N0 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Na + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nd + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nda + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-P1 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P2 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P3 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P4 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P5 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Q0 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qa + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qd + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qda + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC1 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC2 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC3 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC4 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC5 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SN0 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNa + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNd + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNda + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SP1 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP2 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP3 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP4 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP5 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQ0 + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQa + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQd + pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQda + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C3 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C4 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C5 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-N0 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Na + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nd + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nda + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-P1 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P2 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P3 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P4 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P5 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Q0 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qa + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qd + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qda + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC1 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC2 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC3 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC4 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC5 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SN0 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNa + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNd + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNda + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SP1 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP2 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP3 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP4 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP5 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQ0 + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQa + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQd + pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQda + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C4 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C5 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-N0 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Na + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nd + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nda + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P1 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P2 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-P3 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P4 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P5 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Q0 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qa + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qd + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qda + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC1 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC2 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC3 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC4 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC5 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SN0 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNa + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNd + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNda + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP1 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP2 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SP3 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP4 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP5 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQ0 + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQa + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQd + pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQda + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-C5 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-N0 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Na + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nd + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nda + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P1 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P2 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P3 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P4 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P5 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Q0 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qa + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qd + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qda + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC1 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC2 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC3 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC4 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC5 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SN0 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNa + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNd + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNda + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP1 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP2 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP3 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP4 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP5 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQ0 + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQa + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQd + pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQda + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-N0 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Na + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nd + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nda + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P1 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P2 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P3 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P4 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P5 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Q0 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qa + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qd + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qda + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # N0-SC1 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # N0-SC2 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC3 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC4 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC5 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SN0 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNa + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNd + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNda + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP1 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP2 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP3 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP4 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP5 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQ0 + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQa + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQd + pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQda + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Na + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nd + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nda + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P1 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P2 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P3 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-P4 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-P5 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Q0 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Qa + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qd + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qda + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC1 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC2 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC3 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na-SC4 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SC5 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SN0 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SNa + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNd + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNda + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP1 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP2 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP3 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SP4 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SP5 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQ0 + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQa + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQd + pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQda + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Nd + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-Nda + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P1 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P2 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P3 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-P4 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-P5 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Q0 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qa + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Qd + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qda + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC1 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC2 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC3 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nd-SC4 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SC5 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SN0 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNa + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SNd + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNda + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP1 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP2 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP3 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SP4 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SP5 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQ0 + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQa + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQd + pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQda + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-Nda + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P1 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P2 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P3 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-P4 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-P5 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-Q0 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qa + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qd + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qda + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC1 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC2 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC3 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nda-SC4 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SC5 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SN0 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNa + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNd + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNda + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP1 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP2 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP3 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SP4 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SP5 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SQ0 + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQa + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQd + pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQda + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P1 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P2 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P3 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P4 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-P5 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-Q0 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qa + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qd + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qda + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # P1-SC1 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # P1-SC2 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC3 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC4 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC5 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SN0 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNa + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNd + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNda + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP1 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP2 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP3 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP4 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-SP5 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SQ0 + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQa + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQd + pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQda + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P2 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P3 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P4 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-P5 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-Q0 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qa + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qd + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qda + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P2-SC1 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P2-SC2 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P2-SC3 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC4 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC5 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P2-SN0 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNa + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNd + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNda + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP1 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP2 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP3 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP4 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-SP5 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SQ0 + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQa + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQd + pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQda + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P3 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P4 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-P5 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-Q0 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qa + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qd + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qda + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P3-SC1 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P3-SC2 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC3 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC4 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SC5 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SN0 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNa + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNd + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNda + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP1 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP2 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP3 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP4 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SP5 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SQ0 + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQa + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQd + pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQda + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-P4 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-P5 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Q0 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qa + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qd + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qda + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P4-SC1 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P4-SC2 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC3 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC4 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P4-SC5 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P4-SN0 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNa + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNd + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNda + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP1 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP2 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP3 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP4 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SP5 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQ0 + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQa + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQd + pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQda + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-P5 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-Q0 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qa + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qd + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qda + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P5-SC1 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P5-SC2 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC3 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC4 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P5-SC5 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P5-SN0 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNa + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNd + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNda + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP1 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP2 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP3 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP4 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP5 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SQ0 + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQa + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQd + pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQda + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-Q0 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qa + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qd + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qda + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC1 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC2 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Q0-SC3 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Q0-SC4 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Q0-SC5 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SN0 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNa + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNd + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNda + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SP1 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SP2 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP3 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Q0-SP4 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP5 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SQ0 + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQa + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQd + pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQda + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-Qa + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qd + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qda + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC1 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC2 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa-SC3 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa-SC4 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa-SC5 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa-SN0 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa-SNa + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNd + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNda + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP1 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP2 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP3 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP4 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP5 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa-SQ0 + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SQa + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQd + pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQda + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-Qd + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-Qda + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC1 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC2 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qd-SC3 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qd-SC4 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qd-SC5 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qd-SN0 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNa + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Qd-SNd + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNda + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP1 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP2 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP3 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP4 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP5 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qd-SQ0 + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQa + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SQd + pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQda + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-Qda + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC1 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC2 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qda-SC3 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qda-SC4 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qda-SC5 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qda-SN0 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNa + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNd + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNda + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP1 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP2 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP3 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP4 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP5 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qda-SQ0 + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQa + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQd + pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQda + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC1 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC2 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC3 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC4 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC5 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SN0 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNa + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNd + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNda + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SP1 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP2 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP3 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP4 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP5 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQ0 + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQa + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQd + pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQda + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC2 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC3 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC4 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC5 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SN0 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNa + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNd + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNda + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SP1 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP2 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP3 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP4 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP5 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQ0 + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQa + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQd + pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQda + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC3 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC4 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC5 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SN0 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNa + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNd + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNda + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SP1 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP2 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP3 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP4 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP5 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQ0 + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQa + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQd + pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQda + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC4 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC5 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SN0 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNa + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNd + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNda + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP1 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP2 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SP3 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP4 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP5 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQ0 + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQa + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQd + pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQda + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SC5 + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SN0 + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNa + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNd + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNda + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP1 + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP2 + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP3 + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP4 + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP5 + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQ0 + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQa + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQd + pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQda + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SN0 + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNa + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNd + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNda + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP1 + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP2 + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP3 + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP4 + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP5 + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQ0 + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQa + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQd + pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQda + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SNa + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNd + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNda + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP1 + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP2 + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP3 + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SP4 + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SP5 + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQ0 + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQa + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQd + pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQda + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SNd + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SNda + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP1 + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP2 + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP3 + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SP4 + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SP5 + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQ0 + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQa + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQd + pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQda + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SNda + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP1 + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP2 + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP3 + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SP4 + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SP5 + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SQ0 + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQa + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQd + pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQda + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP1 + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP2 + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP3 + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP4 + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP1-SP5 + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP1-SQ0 + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQa + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQd + pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQda + pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP2 + pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP3 + pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP4 + pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP2-SP5 + pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SQ0 + pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQa + pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQd + pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQda + pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP3 + pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP4 + pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SP5 + pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SQ0 + pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQa + pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQd + pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQda + pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP4-SP4 + pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SP5 + pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQ0 + pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQa + pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQd + pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQda + pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SP5 + pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP5-SQ0 + pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQa + pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQd + pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQda + pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SQ0-SQ0 + pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQa + pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQd + pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQda + pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SQa-SQa + pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQd + pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQda + pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SQd-SQd + pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQd-SQda + pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQda-SQda + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-BP4 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C1 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C2 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C3 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C41 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C4 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C5 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-N0 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Na + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nd + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nda + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P1 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P2 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-P3 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P4 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P5 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Q0 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qa + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qd + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qda + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC1 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC2 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC3 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC4 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC5 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SN0 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNa + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNd + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNda + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP1 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP2 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SP3 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP4 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP5 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQ0 + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQa + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQd + pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQda + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-BP4 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C1 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C2 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C3 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C42 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C4 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C5 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-N0 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Na + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nd + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nda + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P1 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P2 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-P3 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P4 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P5 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Q0 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qa + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qd + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qda + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC1 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC2 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC3 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC4 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC5 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SN0 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNa + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNd + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNda + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP1 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP2 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SP3 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP4 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP5 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQ0 + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQa + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQd + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQda + pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C41 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-BP4 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C1 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C2 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C3 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C4 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-C5 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-N0 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na1 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nd + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nda + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P1 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P2 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P3 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-P4 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-P5 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Q0 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Qa + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qd + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qda + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC1 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC2 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC3 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-SC4 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SC5 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SN0 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SNa + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNd + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNda + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP1 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP2 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP3 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SP4 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SP5 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQ0 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQa + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQd + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQda + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C41 + pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C42 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-BP4 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C1 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C2 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C3 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C4 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-C5 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-N0 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na2 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nd + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nda + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P1 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P2 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P3 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-P4 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-P5 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Q0 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Qa + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qd + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qda + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC1 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC2 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC3 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-SC4 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SC5 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SN0 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SNa + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNd + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNda + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP1 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP2 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP3 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SP4 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SP5 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQ0 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQa + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQd + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQda + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C41 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C42 + pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na1 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-BP4 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C1 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C2 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-C3 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C4 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-C5 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-N0 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nd + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nda + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P1 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P2 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P3 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P4 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P5 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-Q0 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa1 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qd + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qda + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC1 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC2 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-SC3 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-SC4 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-SC5 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-SN0 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-SNa + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNd + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNda + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP1 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP2 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP3 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP4 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP5 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-SQ0 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SQa + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQd + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQda + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C41 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C42 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na1 + pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na2 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-BP4 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C1 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C2 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-C3 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C4 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-C5 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-N0 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nd + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nda + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P1 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P2 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P3 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P4 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P5 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-Q0 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa2 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qd + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qda + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC1 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC2 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-SC3 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-SC4 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-SC5 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-SN0 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-SNa + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNd + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNda + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP1 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP2 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP3 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP4 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP5 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-SQ0 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SQa + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQd + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQda + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C41 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C42 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na1 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na2 + pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa1 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-BP4 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C1 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C2 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C3 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C4 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C5 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-N0 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nd + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nda + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-P1 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P2 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P3 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P4 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P5 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Q0 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qd + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qda + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC11 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC1 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC2 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC3 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC4 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC5 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SN0 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNa + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNd + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNda + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SP1 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP2 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP3 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP4 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP5 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQ0 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQa + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQd + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQda + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C41 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C42 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na1 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na2 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa1 + pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa2 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-BP4 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C1 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C2 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C3 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C4 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C5 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-N0 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nd + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nda + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-P1 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P2 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P3 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P4 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P5 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Q0 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qd + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qda + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC110 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC1 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC2 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC3 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC4 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC5 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SN0 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNa + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNd + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNda + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SP1 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP2 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP3 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP4 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP5 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQ0 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQa + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQd + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQda + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C41 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C42 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na1 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na2 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa1 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa2 + pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC11 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-BP4 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C1 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C2 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C3 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C4 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C5 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-N0 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nd + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nda + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-P1 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P2 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P3 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P4 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P5 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Q0 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qd + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qda + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC111 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC1 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC2 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC3 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC4 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC5 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SN0 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNa + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNd + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNda + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SP1 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP2 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP3 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP4 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP5 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQ0 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQa + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQd + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQda + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C41 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C42 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na1 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na2 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa1 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa2 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC11 + pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC110 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-BP4 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C1 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C2 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C3 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C4 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C5 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-N0 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nd + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nda + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-P1 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P2 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P3 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P4 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P5 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Q0 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qd + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qda + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC112 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC1 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC2 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC3 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC4 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC5 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SN0 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNa + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNd + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNda + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SP1 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP2 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP3 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP4 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP5 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQ0 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQa + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQd + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQda + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C41 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C42 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na1 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na2 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa1 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa2 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC11 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC110 + pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC111 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-BP4 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C1 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C2 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C3 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C4 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C5 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-N0 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nd + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nda + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-P1 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P2 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P3 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P4 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P5 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Q0 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qd + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qda + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC12 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC1 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC2 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC3 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC4 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC5 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SN0 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNa + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNd + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNda + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SP1 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP2 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP3 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP4 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP5 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQ0 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQa + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQd + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQda + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C41 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C42 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na1 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na2 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa1 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa2 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC11 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC110 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC111 + pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC112 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-BP4 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C1 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C2 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C3 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C4 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C5 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-N0 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nd + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nda + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-P1 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P2 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P3 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P4 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P5 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Q0 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qd + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qda + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC13 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC1 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC2 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC3 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC4 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC5 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SN0 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNa + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNd + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNda + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SP1 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP2 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP3 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP4 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP5 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQ0 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQa + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQd + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQda + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C41 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C42 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na1 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na2 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa1 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa2 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC11 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC110 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC111 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC112 + pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC12 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-BP4 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C1 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C2 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C3 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C4 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C5 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-N0 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nd + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nda + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-P1 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P2 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P3 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P4 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P5 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Q0 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qd + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qda + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC14 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC1 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC2 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC3 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC4 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC5 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SN0 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNa + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNd + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNda + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SP1 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP2 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP3 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP4 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP5 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQ0 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQa + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQd + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQda + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C41 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C42 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na1 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na2 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa1 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa2 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC11 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC110 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC111 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC112 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC12 + pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC13 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-BP4 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C1 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C2 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C3 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C4 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C5 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-N0 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nd + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nda + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-P1 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P2 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P3 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P4 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P5 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Q0 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qd + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qda + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC15 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC1 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC2 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC3 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC4 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC5 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SN0 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNa + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNd + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNda + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SP1 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP2 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP3 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP4 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP5 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQ0 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQa + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQd + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQda + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C41 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C42 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na1 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na2 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa1 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa2 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC11 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC110 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC111 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC112 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC12 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC13 + pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC14 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-BP4 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C1 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C2 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C3 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C4 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C5 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-N0 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nd + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nda + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-P1 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P2 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P3 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P4 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P5 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Q0 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qd + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qda + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC16 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC1 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC2 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC3 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC4 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC5 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SN0 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNa + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNd + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNda + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SP1 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP2 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP3 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP4 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP5 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQ0 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQa + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQd + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQda + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C41 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C42 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na1 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na2 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa1 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa2 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC11 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC110 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC111 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC112 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC12 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC13 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC14 + pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC15 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-BP4 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C1 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C2 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C3 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C4 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C5 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-N0 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nd + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nda + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-P1 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P2 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P3 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P4 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P5 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Q0 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qd + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qda + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC17 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC1 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC2 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC3 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC4 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC5 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SN0 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNa + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNd + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNda + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SP1 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP2 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP3 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP4 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP5 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQ0 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQa + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQd + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQda + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C41 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C42 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na1 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na2 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa1 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa2 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC11 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC110 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC111 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC112 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC12 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC13 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC14 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC15 + pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC16 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-BP4 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C1 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C2 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C3 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C4 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C5 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-N0 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nd + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nda + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-P1 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P2 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P3 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P4 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P5 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Q0 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qd + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qda + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC18 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC1 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC2 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC3 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC4 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC5 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SN0 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNa + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNd + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNda + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SP1 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP2 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP3 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP4 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP5 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQ0 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQa + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQd + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQda + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C41 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C42 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na1 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na2 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa1 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa2 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC11 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC110 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC111 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC112 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC12 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC13 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC14 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC15 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC16 + pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC17 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-BP4 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C1 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C2 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C3 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C4 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C5 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-N0 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nd + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nda + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-P1 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P2 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P3 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P4 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P5 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Q0 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qd + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qda + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC19 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC1 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC2 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC3 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC4 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC5 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SN0 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNa + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNd + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNda + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SP1 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP2 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP3 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP4 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP5 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQ0 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQa + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQd + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQda + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C41 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C42 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na1 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na2 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa1 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa2 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC11 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC110 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC111 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC112 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC12 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC13 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC14 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC15 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC16 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC17 + pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC18 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-BP4 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C1 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C2 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C3 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C4 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C5 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-N0 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nd + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nda + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-P1 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P2 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P3 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P4 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P5 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Q0 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qd + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qda + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC1 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC2 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC31 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC3 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC4 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC5 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SN0 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNa + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNd + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNda + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SP1 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP2 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP3 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP4 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP5 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQ0 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQa + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQd + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQda + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C41 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C42 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na1 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na2 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa1 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa2 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC11 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC110 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC111 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC112 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC12 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC13 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC14 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC15 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC16 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC17 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC18 + pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC19 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-BP4 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C1 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C2 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C3 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C4 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C5 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-N0 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nd + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nda + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-P1 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P2 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P3 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P4 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P5 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Q0 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qd + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qda + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC1 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC2 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC32 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC3 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC4 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC5 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SN0 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNa + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNd + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNda + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SP1 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP2 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP3 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP4 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP5 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQ0 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQa + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQd + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQda + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C41 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C42 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na1 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na2 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa1 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa2 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC11 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC110 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC111 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC112 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC12 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC13 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC14 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC15 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC16 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC17 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC18 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC19 + pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC31 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-BP4 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C1 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C2 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C3 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C4 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C5 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-N0 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nd + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nda + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-P1 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P2 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P3 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P4 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P5 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Q0 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qd + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qda + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC1 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC2 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC33 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC3 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC4 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC5 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SN0 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNa + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNd + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNda + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SP1 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP2 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP3 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP4 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP5 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQ0 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQa + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQd + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQda + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C41 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C42 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na1 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na2 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa1 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa2 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC11 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC110 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC111 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC112 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC12 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC13 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC14 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC15 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC16 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC17 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC18 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC19 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC31 + pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC32 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-BP4 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP11-C1 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP11-C2 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C3 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C4 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C5 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-N0 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nd + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nda + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P1 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P2 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P3 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P4 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP11-P5 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-Q0 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qd + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qda + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC1 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP11-SC2 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC3 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC4 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC5 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SN0 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNa + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNd + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNda + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP11 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP1 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP2 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP3 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP4 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP11-SP5 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SQ0 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQa + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQd + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQda + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C41 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C42 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na1 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na2 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa1 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa2 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC11 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC110 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC111 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC112 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC12 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC13 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC14 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC15 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC16 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC17 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC18 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC19 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC31 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC32 + pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC33 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-BP4 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP12-C1 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP12-C2 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C3 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C4 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C5 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-N0 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nd + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nda + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P1 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P2 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P3 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P4 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP12-P5 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-Q0 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qd + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qda + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC1 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP12-SC2 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC3 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC4 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC5 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SN0 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNa + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNd + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNda + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP12 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP1 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP2 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP3 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP4 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP12-SP5 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SQ0 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQa + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQd + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQda + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C41 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C42 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na1 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na2 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa1 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa2 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC11 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC110 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC111 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC112 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC12 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC13 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC14 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC15 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC16 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC17 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC18 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC19 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC31 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC32 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC33 + pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP11 + } # end of nonbonded parameters + + write_once("In Settings") { + # ----- Bonds ----- + bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1 + bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3 + bond_coeff @bond:C1-C4 harmonic 1.493787 4.700000 # C1-C4 + bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na + bond_coeff @bond:C1-Na1 harmonic 1.493787 4.700000 # C1-Na1 + bond_coeff @bond:C1-Na2 harmonic 1.493787 4.700000 # C1-Na2 + bond_coeff @bond:C1-P5 harmonic 1.493787 4.700000 # C1-P5 + bond_coeff @bond:C2-C4 harmonic 1.493787 4.700000 # C2-C4 + bond_coeff @bond:C3-P1 harmonic 1.493787 4.700000 # C3-P1 + bond_coeff @bond:C4-C4 harmonic 1.493787 4.700000 # C4-C4 + bond_coeff @bond:C4-Na harmonic 1.493787 4.700000 # C4-Na + bond_coeff @bond:Na-Na harmonic 1.493787 3.700000 # Na-Na + bond_coeff @bond:Na-Na1 harmonic 1.493787 3.700000 # Na-Na1 + bond_coeff @bond:Na-Na2 harmonic 1.493787 3.700000 # Na-Na2 + bond_coeff @bond:Na-Qa harmonic 1.493787 4.700000 # Na-Qa + bond_coeff @bond:Na-Qa1 harmonic 1.493787 3.700000 # Na-Qa1 + bond_coeff @bond:Na-Qa2 harmonic 1.493787 3.700000 # Na-Qa2 + bond_coeff @bond:Na1-Qa harmonic 1.493787 3.700000 # Na1-Qa + bond_coeff @bond:Na2-Qa harmonic 1.493787 3.700000 # Na2-Qa + bond_coeff @bond:P1-P5 harmonic 1.493787 3.700000 # P1-P5 + bond_coeff @bond:P4-Qa harmonic 1.493787 3.700000 # P4-Qa + bond_coeff @bond:P5-Qa harmonic 1.493787 4.700000 # P5-Qa + bond_coeff @bond:P5-Qa1 harmonic 1.493787 3.700000 # P5-Qa1 + bond_coeff @bond:P5-Qa2 harmonic 1.493787 3.700000 # P5-Qa2 + bond_coeff @bond:Q0-Qa harmonic 1.493787 4.700000 # Q0-Qa + bond_coeff @bond:Qa-Qd harmonic 1.493787 4.700000 # Qa-Qd + bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1 + bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3 + bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na + bond_coeff @bond:C1-SC12 harmonic 1.493787 4.250000 # C1-SC12 + bond_coeff @bond:C1-SC17 harmonic 1.493787 4.250000 # C1-SC17 + bond_coeff @bond:Na-SC1 harmonic 1.493787 4.700000 # Na-SC1 + bond_coeff @bond:Qa-SC111 harmonic 1.493787 4.250000 # Qa-SC111 + bond_coeff @bond:SC1-SC11 harmonic 23.900600 3.410000 # SC1-SC11 + bond_coeff @bond:SC1-SC13 harmonic 23.900600 2.030000 # SC1-SC13 + bond_coeff @bond:SC1-SC15 harmonic 23.900600 2.420000 # SC1-SC15 + bond_coeff @bond:SC1-SC16 harmonic 23.900600 2.940000 # SC1-SC16 + bond_coeff @bond:SC1-SC17 harmonic 23.900600 4.060000 # SC1-SC17 + bond_coeff @bond:SC1-SC18 harmonic 23.900600 2.030000 # SC1-SC18 + bond_coeff @bond:SC1-SC3 harmonic 23.900600 2.600000 # SC1-SC3 + bond_coeff @bond:SC1-SC32 harmonic 23.900600 3.460000 # SC1-SC32 + bond_coeff @bond:SC1-SP1 harmonic 23.900600 2.420000 # SC1-SP1 + bond_coeff @bond:SC11-SC12 harmonic 23.900600 5.440000 # SC11-SC12 + bond_coeff @bond:SC11-SC13 harmonic 23.900600 2.130000 # SC11-SC13 + bond_coeff @bond:SC11-SC14 harmonic 23.900600 2.940000 # SC11-SC14 + bond_coeff @bond:SC11-SC31 harmonic 23.900600 2.720000 # SC11-SC31 + bond_coeff @bond:SC11-SP1 harmonic 23.900600 6.040000 # SC11-SP1 + bond_coeff @bond:SC110-SC3 harmonic 23.900600 2.600000 # SC110-SC3 + bond_coeff @bond:SC110-SP1 harmonic 23.900600 2.420000 # SC110-SP1 + bond_coeff @bond:SC110-SP11 harmonic 23.900600 3.410000 # SC110-SP11 + bond_coeff @bond:SC111-SC112 harmonic 23.900600 3.680000 # SC111-SC112 + bond_coeff @bond:SC111-SP11 harmonic 23.900600 5.440000 # SC111-SP11 + bond_coeff @bond:SC111-SP12 harmonic 23.900600 4.060000 # SC111-SP12 + bond_coeff @bond:SC112-SP1 harmonic 23.900600 2.030000 # SC112-SP1 + bond_coeff @bond:SC112-SP11 harmonic 23.900600 2.130000 # SC112-SP11 + bond_coeff @bond:SC12-SC13 harmonic 23.900600 3.680000 # SC12-SC13 + bond_coeff @bond:SC12-SC14 harmonic 23.900600 4.060000 # SC12-SC14 + bond_coeff @bond:SC14-SC31 harmonic 23.900600 3.460000 # SC14-SC31 + bond_coeff @bond:SC15-SC16 harmonic 23.900600 3.410000 # SC15-SC16 + bond_coeff @bond:SC15-SC3 harmonic 23.900600 2.600000 # SC15-SC3 + bond_coeff @bond:SC16-SC17 harmonic 23.900600 5.440000 # SC16-SC17 + bond_coeff @bond:SC16-SC18 harmonic 23.900600 2.130000 # SC16-SC18 + bond_coeff @bond:SC16-SC19 harmonic 23.900600 6.040000 # SC16-SC19 + bond_coeff @bond:SC16-SC32 harmonic 23.900600 2.720000 # SC16-SC32 + bond_coeff @bond:SC17-SC18 harmonic 23.900600 3.680000 # SC17-SC18 + bond_coeff @bond:SC19-SC32 harmonic 23.900600 4.930000 # SC19-SC32 + bond_coeff @bond:SC31-SP1 harmonic 23.900600 4.930000 # SC31-SP1 + bond_coeff @bond:SC33-SP1 harmonic 23.900600 4.930000 # SC33-SP1 + bond_coeff @bond:SC33-SP11 harmonic 23.900600 2.720000 # SC33-SP11 + bond_coeff @bond:SC33-SP12 harmonic 23.900600 3.460000 # SC33-SP12 + bond_coeff @bond:SP1-SP11 harmonic 23.900600 6.040000 # SP1-SP11 + bond_coeff @bond:SP11-SP12 harmonic 23.900600 2.940000 # SP11-SP12 + } + + write_once("Data Bonds By Type") { + @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* + @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* + @bond:C1-C4 @atom:*_bC1_a*_d*_i* @atom:*_bC4_a*_d*_i* + @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i* + @bond:C1-Na1 @atom:*_bC1_a*_d*_i* @atom:*_bNa1_a*_d*_i* + @bond:C1-Na2 @atom:*_bC1_a*_d*_i* @atom:*_bNa2_a*_d*_i* + @bond:C1-P5 @atom:*_bC1_a*_d*_i* @atom:*_bP5_a*_d*_i* + @bond:C2-C4 @atom:*_bC2_a*_d*_i* @atom:*_bC4_a*_d*_i* + @bond:C3-P1 @atom:*_bC3_a*_d*_i* @atom:*_bP1_a*_d*_i* + @bond:C4-C4 @atom:*_bC4_a*_d*_i* @atom:*_bC4_a*_d*_i* + @bond:C4-Na @atom:*_bC4_a*_d*_i* @atom:*_bNa_a*_d*_i* + @bond:Na-Na @atom:*_bNa_a*_d*_i* @atom:*_bNa_a*_d*_i* + @bond:Na-Na1 @atom:*_bNa_a*_d*_i* @atom:*_bNa1_a*_d*_i* + @bond:Na-Na2 @atom:*_bNa_a*_d*_i* @atom:*_bNa2_a*_d*_i* + @bond:Na-Qa @atom:*_bNa_a*_d*_i* @atom:*_bQa_a*_d*_i* + @bond:Na-Qa1 @atom:*_bNa_a*_d*_i* @atom:*_bQa1_a*_d*_i* + @bond:Na-Qa2 @atom:*_bNa_a*_d*_i* @atom:*_bQa2_a*_d*_i* + @bond:Na1-Qa @atom:*_bNa1_a*_d*_i* @atom:*_bQa_a*_d*_i* + @bond:Na2-Qa @atom:*_bNa2_a*_d*_i* @atom:*_bQa_a*_d*_i* + @bond:P1-P5 @atom:*_bP1_a*_d*_i* @atom:*_bP5_a*_d*_i* + @bond:P4-Qa @atom:*_bP4_a*_d*_i* @atom:*_bQa_a*_d*_i* + @bond:P5-Qa @atom:*_bP5_a*_d*_i* @atom:*_bQa_a*_d*_i* + @bond:P5-Qa1 @atom:*_bP5_a*_d*_i* @atom:*_bQa1_a*_d*_i* + @bond:P5-Qa2 @atom:*_bP5_a*_d*_i* @atom:*_bQa2_a*_d*_i* + @bond:Q0-Qa @atom:*_bQ0_a*_d*_i* @atom:*_bQa_a*_d*_i* + @bond:Qa-Qd @atom:*_bQa_a*_d*_i* @atom:*_bQd_a*_d*_i* + @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* + @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* + @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i* + @bond:C1-SC12 @atom:*_bC1_a*_d*_i* @atom:*_bSC12_a*_d*_i* + @bond:C1-SC17 @atom:*_bC1_a*_d*_i* @atom:*_bSC17_a*_d*_i* + @bond:Na-SC1 @atom:*_bNa_a*_d*_i* @atom:*_bSC1_a*_d*_i* + @bond:Qa-SC111 @atom:*_bQa_a*_d*_i* @atom:*_bSC111_a*_d*_i* + @bond:SC1-SC11 @atom:*_bSC1_a*_d*_i* @atom:*_bSC11_a*_d*_i* + @bond:SC1-SC13 @atom:*_bSC1_a*_d*_i* @atom:*_bSC13_a*_d*_i* + @bond:SC1-SC15 @atom:*_bSC1_a*_d*_i* @atom:*_bSC15_a*_d*_i* + @bond:SC1-SC16 @atom:*_bSC1_a*_d*_i* @atom:*_bSC16_a*_d*_i* + @bond:SC1-SC17 @atom:*_bSC1_a*_d*_i* @atom:*_bSC17_a*_d*_i* + @bond:SC1-SC18 @atom:*_bSC1_a*_d*_i* @atom:*_bSC18_a*_d*_i* + @bond:SC1-SC3 @atom:*_bSC1_a*_d*_i* @atom:*_bSC3_a*_d*_i* + @bond:SC1-SC32 @atom:*_bSC1_a*_d*_i* @atom:*_bSC32_a*_d*_i* + @bond:SC1-SP1 @atom:*_bSC1_a*_d*_i* @atom:*_bSP1_a*_d*_i* + @bond:SC11-SC12 @atom:*_bSC11_a*_d*_i* @atom:*_bSC12_a*_d*_i* + @bond:SC11-SC13 @atom:*_bSC11_a*_d*_i* @atom:*_bSC13_a*_d*_i* + @bond:SC11-SC14 @atom:*_bSC11_a*_d*_i* @atom:*_bSC14_a*_d*_i* + @bond:SC11-SC31 @atom:*_bSC11_a*_d*_i* @atom:*_bSC31_a*_d*_i* + @bond:SC11-SP1 @atom:*_bSC11_a*_d*_i* @atom:*_bSP1_a*_d*_i* + @bond:SC110-SC3 @atom:*_bSC110_a*_d*_i* @atom:*_bSC3_a*_d*_i* + @bond:SC110-SP1 @atom:*_bSC110_a*_d*_i* @atom:*_bSP1_a*_d*_i* + @bond:SC110-SP11 @atom:*_bSC110_a*_d*_i* @atom:*_bSP11_a*_d*_i* + @bond:SC111-SC112 @atom:*_bSC111_a*_d*_i* @atom:*_bSC112_a*_d*_i* + @bond:SC111-SP11 @atom:*_bSC111_a*_d*_i* @atom:*_bSP11_a*_d*_i* + @bond:SC111-SP12 @atom:*_bSC111_a*_d*_i* @atom:*_bSP12_a*_d*_i* + @bond:SC112-SP1 @atom:*_bSC112_a*_d*_i* @atom:*_bSP1_a*_d*_i* + @bond:SC112-SP11 @atom:*_bSC112_a*_d*_i* @atom:*_bSP11_a*_d*_i* + @bond:SC12-SC13 @atom:*_bSC12_a*_d*_i* @atom:*_bSC13_a*_d*_i* + @bond:SC12-SC14 @atom:*_bSC12_a*_d*_i* @atom:*_bSC14_a*_d*_i* + @bond:SC14-SC31 @atom:*_bSC14_a*_d*_i* @atom:*_bSC31_a*_d*_i* + @bond:SC15-SC16 @atom:*_bSC15_a*_d*_i* @atom:*_bSC16_a*_d*_i* + @bond:SC15-SC3 @atom:*_bSC15_a*_d*_i* @atom:*_bSC3_a*_d*_i* + @bond:SC16-SC17 @atom:*_bSC16_a*_d*_i* @atom:*_bSC17_a*_d*_i* + @bond:SC16-SC18 @atom:*_bSC16_a*_d*_i* @atom:*_bSC18_a*_d*_i* + @bond:SC16-SC19 @atom:*_bSC16_a*_d*_i* @atom:*_bSC19_a*_d*_i* + @bond:SC16-SC32 @atom:*_bSC16_a*_d*_i* @atom:*_bSC32_a*_d*_i* + @bond:SC17-SC18 @atom:*_bSC17_a*_d*_i* @atom:*_bSC18_a*_d*_i* + @bond:SC19-SC32 @atom:*_bSC19_a*_d*_i* @atom:*_bSC32_a*_d*_i* + @bond:SC31-SP1 @atom:*_bSC31_a*_d*_i* @atom:*_bSP1_a*_d*_i* + @bond:SC33-SP1 @atom:*_bSC33_a*_d*_i* @atom:*_bSP1_a*_d*_i* + @bond:SC33-SP11 @atom:*_bSC33_a*_d*_i* @atom:*_bSP11_a*_d*_i* + @bond:SC33-SP12 @atom:*_bSC33_a*_d*_i* @atom:*_bSP12_a*_d*_i* + @bond:SP1-SP11 @atom:*_bSP1_a*_d*_i* @atom:*_bSP11_a*_d*_i* + @bond:SP11-SP12 @atom:*_bSP11_a*_d*_i* @atom:*_bSP12_a*_d*_i* + } # end of bonds + + write_once("In Settings") { + # ----- Angles ----- + angle_coeff @angle:C1-C1-C1 cosine/squared 2.987575 180.000000 # C1-C1-C1 + angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3 + angle_coeff @angle:C1-C1-Na cosine/squared 2.987575 180.000000 # C1-C1-Na + angle_coeff @angle:C1-C1-Na1 cosine/squared 2.987575 180.000000 # C1-C1-Na1 + angle_coeff @angle:C1-C1-Na2 cosine/squared 2.987575 180.000000 # C1-C1-Na2 + angle_coeff @angle:C1-C1-P5 cosine/squared 2.987575 180.000000 # C1-C1-P5 + angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1 + angle_coeff @angle:C1-C3-P1 cosine/squared 5.377635 180.000000 # C1-C3-P1 + angle_coeff @angle:C1-C4-C41 cosine/squared 5.377635 120.000000 # C1-C4-C41 + angle_coeff @angle:C1-C4-C42 cosine/squared 5.377635 120.000000 # C1-C4-C42 + angle_coeff @angle:C1-C41-C4 cosine/squared 1.195030 100.000000 # C1-C41-C4 + angle_coeff @angle:C1-C42-C4 cosine/squared 1.195030 100.000000 # C1-C42-C4 + angle_coeff @angle:C1-Na-Qa cosine/squared 2.987575 180.000000 # C1-Na-Qa + angle_coeff @angle:C1-Na-Qa1 cosine/squared 2.987575 180.000000 # C1-Na-Qa1 + angle_coeff @angle:C1-Na-Qa2 cosine/squared 2.987575 180.000000 # C1-Na-Qa2 + angle_coeff @angle:C1-Na1-Qa cosine/squared 2.987575 180.000000 # C1-Na1-Qa + angle_coeff @angle:C1-Na2-Qa cosine/squared 2.987575 180.000000 # C1-Na2-Qa + angle_coeff @angle:C1-P5-Qa cosine/squared 2.987575 180.000000 # C1-P5-Qa + angle_coeff @angle:C2-C4-C4 cosine/squared 5.377635 120.000000 # C2-C4-C4 + angle_coeff @angle:C4-C4-C4 cosine/squared 1.195030 100.000000 # C4-C4-C4 + angle_coeff @angle:C4-C4-Na cosine/squared 1.195030 100.000000 # C4-C4-Na + angle_coeff @angle:C4-Na-Qa cosine/squared 2.987575 180.000000 # C4-Na-Qa + angle_coeff @angle:C41-C1-Na cosine/squared 2.987575 180.000000 # C41-C1-Na + angle_coeff @angle:C42-C1-Na cosine/squared 2.987575 180.000000 # C42-C1-Na + angle_coeff @angle:Na-Na-Qa cosine/squared 2.987575 120.000000 # Na-Na-Qa + angle_coeff @angle:Na-Na-Qa1 cosine/squared 2.987575 120.000000 # Na-Na-Qa1 + angle_coeff @angle:Na-Na-Qa2 cosine/squared 2.987575 120.000000 # Na-Na-Qa2 + angle_coeff @angle:Na-Na1-Qa cosine/squared 2.987575 120.000000 # Na-Na1-Qa + angle_coeff @angle:Na-Na2-Qa cosine/squared 2.987575 120.000000 # Na-Na2-Qa + angle_coeff @angle:P1-P5-Qa cosine/squared 2.987575 120.000000 # P1-P5-Qa + angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3 + angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1 + angle_coeff @angle:C1-Na-SC19 cosine/squared 2.987575 180.000000 # C1-Na-SC19 + angle_coeff @angle:C1-SC12-SC11 cosine/squared 2.987575 180.000000 # C1-SC12-SC11 + angle_coeff @angle:C1-SC17-SC16 cosine/squared 2.987575 180.000000 # C1-SC17-SC16 + angle_coeff @angle:C3-C1-Na cosine/squared 2.987575 180.000000 # C3-C1-Na + angle_coeff @angle:Qa-SC111-SP11 cosine/squared 2.987575 180.000000 # Qa-SC111-SP11 + } + + write_once("Data Angles By Type") { + @angle:C1-C1-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* + @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* + @angle:C1-C1-Na @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* + @angle:C1-C1-Na1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* + @angle:C1-C1-Na2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* + @angle:C1-C1-P5 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* + @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* + @angle:C1-C3-P1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aP1_d*_i* + @angle:C1-C4-C41 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC41_d*_i* + @angle:C1-C4-C42 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC42_d*_i* + @angle:C1-C41-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC41_d*_i* @atom:*_b*_aC4_d*_i* + @angle:C1-C42-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC42_d*_i* @atom:*_b*_aC4_d*_i* + @angle:C1-Na-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* + @angle:C1-Na-Qa1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i* + @angle:C1-Na-Qa2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i* + @angle:C1-Na1-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i* + @angle:C1-Na2-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i* + @angle:C1-P5-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i* + @angle:C2-C4-C4 @atom:*_b*_aC2_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* + @angle:C4-C4-C4 @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* + @angle:C4-C4-Na @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* + @angle:C4-Na-Qa @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* + @angle:C41-C1-Na @atom:*_b*_aC41_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* + @angle:C42-C1-Na @atom:*_b*_aC42_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* + @angle:Na-Na-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* + @angle:Na-Na-Qa1 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i* + @angle:Na-Na-Qa2 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i* + @angle:Na-Na1-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i* + @angle:Na-Na2-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i* + @angle:P1-P5-Qa @atom:*_b*_aP1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i* + @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* + @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* + @angle:C1-Na-SC19 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aSC19_d*_i* + @angle:C1-SC12-SC11 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC12_d*_i* @atom:*_b*_aSC11_d*_i* + @angle:C1-SC17-SC16 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC17_d*_i* @atom:*_b*_aSC16_d*_i* + @angle:C3-C1-Na @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* + @angle:Qa-SC111-SP11 @atom:*_b*_aQa_d*_i* @atom:*_b*_aSC111_d*_i* @atom:*_b*_aSP11_d*_i* + } # end of angles + + write_once("In Init") { + # Warning: This is a very generic "In Init" section, further + # modification prior to any simulation is extremely likely + units real + atom_style full + bond_style hybrid harmonic + angle_style hybrid cosine/squared + pair_style hybrid lj/gromacs/coul/gromacs 9.000000 12.000000 + special_bonds lj/coul 0.0 0.0 0.0 + } # end init +} # MARTINI diff --git a/tools/moltemplate/moltemplate/force_fields/martini/aminoacids.prm b/tools/moltemplate/moltemplate/force_fields/martini/aminoacids.prm new file mode 100644 index 0000000000..844fafe100 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini/aminoacids.prm @@ -0,0 +1,164 @@ +# +# Martini interaction parameters using martini.30634.tmp +# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld +# to be used in conjuction with EMC v9.3.7 or higher +# + +# Force field definition + +ITEM DEFINE + +FFNAME MARTINI +FFTYPE COARSE +VERSION 2011 +CREATED Feb 2014 +LENGTH NANOMETER +ENERGY KJ/MOL +DENSITY G/CC +MIX NONE +NBONDED 1 +INNER 0.9 +CUTOFF 1.2 +PAIR14 OFF +ANGLE WARN +TORSION IGNORE + +ITEM END + +# Masses + +ITEM MASS + +# type mass element ncons charge comment + +P51 72 P5 2 0 polar +P52 72 P5 2 0 polar +P53 72 P5 2 0 polar +P54 72 P5 2 0 polar +P55 72 P5 2 0 polar +P56 72 P5 2 0 polar +P57 72 P5 2 0 polar +P58 72 P5 2 0 polar +P59 72 P5 2 0 polar + +ITEM END + +# Typing equivalences + +ITEM EQUIVALENCE + +# type pair bond angle torsion improper + +P51 P5 P51 P51 P51 P51 +P52 P5 P52 P52 P52 P52 +P53 P5 P53 P53 P53 P53 +P54 P5 P54 P54 P54 P54 +P55 P5 P55 P55 P55 P55 +P56 P5 P56 P56 P56 P56 +P57 P5 P57 P57 P57 P57 +P58 P5 P58 P58 P58 P58 +P59 P5 P59 P59 P59 P59 + +ITEM END + +# Bond parameters + +ITEM BOND + +# type1 type2 k l0 + +AC1 P5 7500 0.33 +AC1 P51 20000 0.31 +AC2 P5 20000 0.265 +AC2 P53 7500 0.3 +C3 P1 5000 0.28 +C3 P5 5000 0.33 +C3 Qd 5000 0.28 +C5 P5 7500 0.31 +C5 P52 2500 0.4 +N0 P4 5000 0.34 +N0 P5 5000 0.33 +N0 Qd 5000 0.34 +P1 P5 5000 0.4 +P1 P55 20000 0.26 +P1 P56 7500 0.25 +P3 P5 7500 0.32 +P4 P5 5000 0.4 +P5 P5 5000 0.32 +P5 Qa 7500 0.32 +P5 SC4 7500 0.32 +P54 Qa 5000 0.4 +P57 SC4 7500 0.31 +P58 SC4 5000 0.32 +P59 SC4 5000 0.3 +SC4 SC4 20000 0.27 +SC4 SP1 20000 0.27 +SP1 SP1 20000 0.27 + +ITEM END + +# Angle parameters + +ITEM ANGLE + +# type1 type2 type3 k theta0 + +P1 C3 P5 25 180 +P4 N0 P5 25 180 +P5 C3 Qd 25 180 +P5 N0 Qd 25 180 +P5 SC4 SP1 50 150 +P57 SC4 SC4 50 150 +P58 SC4 SC4 50 150 +P58 SC4 SP1 50 150 +P59 SC4 SC4 50 90 +P59 SC4 SP1 50 210 + +ITEM END + +# Improper parameters + +ITEM IMPROPER + +# type1 type2 type3 type4 k psi0 + +P5 SC4 SP1 SP1 50 0 +P57 SC4 SC4 SC4 50 0 +P58 SC4 SC4 SP1 50 0 +P59 SC4 SC4 SP1 50 0 +SC4 SC4 SC4 SP1 200 0 + +ITEM END + +# Templates + +ITEM TEMPLATES + +# name smiles + +ALA [P4] +ARG [P5][N0][Qd+1] +ARG0 [P5][N0][P4] +ASN [P5][P5] +ASP [P5][Qa-1] +ASP0 [P5][P3] +CYS [P5][C5] +GLN [P5][P4] +GLU [P54][Qa-1] +GLU0 [P5][P1] +GLY [P5] +HIS [P5][SC4]1[SP1][SP1]1 +ILE [P51][AC1] +LEU [P5][AC1] +LYS [P5][C3][Qd+1] +LYS0 [P5][C3][P1] +MET [P52][C5] +PHE [P57][SC4]1[SC4][SC4]1 +PRO [P53][AC2] +SER [P56][P1] +THR [P55][P1] +TRP [P59][SC4]1[SP1]2[SC4]1[SC4]2 +TYR [P58][SC4]1[SC4][SP1]1 +VAL [P5][AC2] + +ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm new file mode 100644 index 0000000000..7d78eed759 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm @@ -0,0 +1,197 @@ +# +# Martini interaction parameters using martini.30636.tmp +# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld +# to be used in conjuction with EMC v9.3.7 or higher +# + +# Force field definition + +ITEM DEFINE + +FFNAME MARTINI +FFTYPE COARSE +VERSION 2011 +CREATED Feb 2014 +LENGTH NANOMETER +ENERGY KJ/MOL +DENSITY G/CC +MIX NONE +NBONDED 1 +INNER 0.9 +CUTOFF 1.2 +PAIR14 OFF +ANGLE WARN +TORSION IGNORE + +ITEM END + +# Masses + +ITEM MASS + +# type mass element ncons charge comment + +SC11 54 SC1 2 0 ring apolar +SC110 54 SC1 2 0 ring apolar +SC111 54 SC1 2 0 ring apolar +SC112 54 SC1 2 0 ring apolar +SC12 54 SC1 2 0 ring apolar +SC13 54 SC1 2 0 ring apolar +SC14 54 SC1 2 0 ring apolar +SC15 54 SC1 2 0 ring apolar +SC16 54 SC1 2 0 ring apolar +SC17 54 SC1 2 0 ring apolar +SC18 54 SC1 2 0 ring apolar +SC19 54 SC1 2 0 ring apolar +SC31 54 SC3 2 0 ring apolar +SC32 54 SC3 2 0 ring apolar +SC33 54 SC3 2 0 ring apolar +SP11 54 SP1 2 0 ring polar +SP12 54 SP1 2 0 ring polar + +ITEM END + +# Typing equivalences + +ITEM EQUIVALENCE + +# type pair bond angle torsion improper + +SC11 SC1 SC11 SC11 SC11 SC11 +SC110 SC1 SC110 SC110 SC110 SC110 +SC111 SC1 SC111 SC111 SC111 SC111 +SC112 SC1 SC112 SC112 SC112 SC112 +SC12 SC1 SC12 SC12 SC12 SC12 +SC13 SC1 SC13 SC13 SC13 SC13 +SC14 SC1 SC14 SC14 SC14 SC14 +SC15 SC1 SC15 SC15 SC15 SC15 +SC16 SC1 SC16 SC16 SC16 SC16 +SC17 SC1 SC17 SC17 SC17 SC17 +SC18 SC1 SC18 SC18 SC18 SC18 +SC19 SC1 SC19 SC19 SC19 SC19 +SC31 SC3 SC31 SC31 SC31 SC31 +SC32 SC3 SC32 SC32 SC32 SC32 +SC33 SC3 SC33 SC33 SC33 SC33 +SP11 SP1 SP11 SP11 SP11 SP11 +SP12 SP1 SP12 SP12 SP12 SP12 + +ITEM END + +# Bond parameters + +ITEM BOND + +# type1 type2 k l0 + +C1 C1 1250 0.47 +C1 C3 1250 0.47 +C1 Na 1250 0.47 +C1 SC12 1250 0.425 +C1 SC17 1250 0.425 +Na SC1 1250 0.47 +Qa SC111 1250 0.425 +SC1 SC11 20000 0.341 +SC1 SC13 20000 0.203 +SC1 SC15 20000 0.242 +SC1 SC16 20000 0.294 +SC1 SC17 20000 0.406 +SC1 SC18 20000 0.203 +SC1 SC3 20000 0.26 +SC1 SC32 20000 0.346 +SC1 SP1 20000 0.242 +SC11 SC12 20000 0.544 +SC11 SC13 20000 0.213 +SC11 SC14 20000 0.294 +SC11 SC31 20000 0.272 +SC11 SP1 20000 0.604 +SC110 SC3 20000 0.26 +SC110 SP1 20000 0.242 +SC110 SP11 20000 0.341 +SC111 SC112 20000 0.368 +SC111 SP11 20000 0.544 +SC111 SP12 20000 0.406 +SC112 SP1 20000 0.203 +SC112 SP11 20000 0.213 +SC12 SC13 20000 0.368 +SC12 SC14 20000 0.406 +SC14 SC31 20000 0.346 +SC15 SC16 20000 0.341 +SC15 SC3 20000 0.26 +SC16 SC17 20000 0.544 +SC16 SC18 20000 0.213 +SC16 SC19 20000 0.604 +SC16 SC32 20000 0.272 +SC17 SC18 20000 0.368 +SC19 SC32 20000 0.493 +SC31 SP1 20000 0.493 +SC33 SP1 20000 0.493 +SC33 SP11 20000 0.272 +SC33 SP12 20000 0.346 +SP1 SP11 20000 0.604 +SP11 SP12 20000 0.294 + +ITEM END + +# Angle parameters + +ITEM ANGLE + +# type1 type2 type3 k theta0 + +C1 C1 C3 25 180 +C1 C3 C1 45 120 +C1 Na SC19 25 180 +C1 SC12 SC11 25 180 +C1 SC17 SC16 25 180 +C3 C1 Na 25 180 +Qa SC111 SP11 25 180 + +ITEM END + +# Improper parameters + +ITEM IMPROPER + +# type1 type2 type3 type4 k psi0 + +SC1 SC11 SC31 SP1 300 45 +SC1 SC11 SP1 SC31 300 -45 +SC11 SC12 SC14 SC31 100 0 +SC110 SC33 SP1 SP11 300 45 +SC110 SC33 SP11 SP1 300 -45 +SC112 SC111 SP11 SP12 300 -45 +SC112 SC111 SP12 SP11 300 45 +SC13 SC11 SC12 SC14 300 45 +SC13 SC11 SC14 SC12 300 -45 +SC15 SC16 SC19 SC32 300 -45 +SC15 SC16 SC32 SC19 300 45 +SC16 SC1 SC32 SC17 100 0 +SC18 SC1 SC16 SC17 300 45 +SC18 SC1 SC17 SC16 300 -45 +SC19 SC1 SC16 SC32 100 0 +SC19 SC1 SC17 SC32 100 0 +SC19 SC1 SC32 SC16 100 0 +SC31 SC11 SC14 SC12 100 0 +SC32 SC1 SC17 SC16 100 0 +SC33 SC111 SP11 SP12 100 0 +SP1 SC11 SC14 SC31 100 0 +SP1 SC11 SC31 SC14 100 0 +SP1 SC111 SC33 SP12 100 0 +SP1 SC12 SC31 SC14 100 0 +SP1 SC33 SP11 SP12 100 0 +SP1 SC33 SP12 SP11 100 0 +SP11 SC111 SP12 SC33 100 0 + +ITEM END + +# Templates + +ITEM TEMPLATES + +# name smiles + +CHOA [SP1]1[SC110]3[SC33]2[SP11]1[SC112]6[SP12]4[SC111]5[Qa-1] +CHOL [SP1]1[SC1]3[SC31]2[SC11]1[SC13]6[SC14]4[SC12]5[C1] +CO [SC19]1([SC15]3[SC32]2[SC16]1[SC18]6[SC1]4[SC17]5[C1])[Na][C1][C3][C1][C1] + +ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py new file mode 100755 index 0000000000..81ed2358aa --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py @@ -0,0 +1,580 @@ +#!/usr/bin/python + +import os, sys, getopt +import datetime + +__version__ = 0.1 + +#################### UNITS #################### +# Only used with --units flag +econv = 1.0 # Additional Factor for unit conversion if needed (energies) +lconv = 1.0 # Additional Factor for unit conversion if neededa (lengths) +dconv = 1.0 # Additional Factor for unit conversion if neededa (densities) +############################################### + +print('\nEMC 2 LT conversion tool: v%s\n' % __version__) + +def helpme(): + print 'Help for the EMC 2 LT conversion tool\n' + print 'Input takes a list of files in EMC .prm format to be read.' + print 'Additional styles (bond, angle, etc) can be modified via the',\ + 'command line. Any valid LAMMPS style can be used.\n' + print 'Styles include:' + print '--pair-style=' + print '--bond-style=' + print '--angle-style=' + print '--dihedral-style=' + print '--improper-style=\n' + print 'Default styles are lj/cut/coul/long, harmonic, harmonic, harmonic,',\ + 'harmonic \n' + print 'Other commands:' + print '--name= provides basename for output file if desired\n' + print '--units flag for manual units (no parameter needed)\n' + print 'Usage example:' + print 'emcprm2lt.py file1 file2 --bond-style=harmonic --angle-style=harmonic' + print '' + +def Abort(): + print 'Aborting...' + sys.exit() + +def WriteInit(): +# Write generic LAMMPS settings, likely need additional on a per-ff basis + foutput.write(' write_once("In Init") {\n') + foutput.write(' # Warning: This is a very generic "In Init" section, further\n') + foutput.write(' # modification prior to any simulation is extremely likely\n') + foutput.write(' units real\n') + foutput.write(' atom_style full\n') + foutput.write(' bond_style hybrid %s\n' % bstyle) + if angle_flag: + foutput.write(' angle_style hybrid %s\n' % astyle) + if torsion_flag: + foutput.write(' dihedral_style hybrid %s\n' % dstyle) + if improp_flag: + foutput.write(' improper_style hybrid %s\n' % istyle) + foutput.write(' pair_style hybrid %s %f %f\n' % (pstyle, + float(inner[0])*lconv, float(cutoff[0])*lconv)) + if pair14[0] == 'OFF': + foutput.write(' special_bonds lj/coul 0.0 0.0 0.0\n') + else: + print 'Warning: special_bonds needed, add to "In Init" section\n' + foutput.write(' } # end init\n') + +def Units(length_flag, energy_flag, density_flag): +# Check flags for all units, determine what conversions are needed, hard-coded for LAMMPS 'real' + print 'Attempting to auto-convert units... This should always be double-checked',\ + ' especially for unique potential styles' + global lconv; global econv; global dconv + if length_flag: + print 'Warning: length scale does not match LAMMPS real units, attempting conversion to angstroms' + if length[0] == 'NANOMETER': + lconv = 10.0 + print ' nanometer -> angstrom' + elif length[0] == 'MICROMETER': + lconv = 10000.0 + print ' micrometer -> angstrom' + elif length[0] == 'METER': + lconv = 10000000000.0 + print ' meter -> angstrom' + else: + print 'Length units NOT converted' + if energy_flag: + print 'Warning: energy units do not match LAMMPS real units, attempting conversion to kcal/mol' + if energy[0] == 'KJ/MOL': + econv = 0.239006 + print ' kj/mol -> kcal/mol' + elif energy[0] == 'J/MOL': + econv = 0.000239006 + print ' j/mol -> kcal/mol' + elif energy[0] == 'CAL/MOL': + econv = 0.001 + print ' cal/mol -> kcal/mol' + else: + print 'Energy units NOT converted' + if density_flag: + print 'Warning: density units do not match LAMMPS real units, attempting conversion to gram/cm^3' + if density[0] == 'KG/M^3': + dconv = 0.001 + print ' kg/m^3 -> g/cm^3' + else: + print 'Density units NOT converted' + return lconv, econv, dconv + +def ChkPotential(manual_flag, angle_flag, torsion_flag, improp_flag): +# Check type of potential, determine type of unit conversion is necessary + global beconv + if angle_flag: + global aeconv + if torsion_flag: + global deconv + if improp_flag: + global ieconv + if manual_flag == False: + # Chk bond potential + if bstyle == '' or bstyle == 'harmonic': + beconv = econv / (2*pow(lconv,2)) + else: + print 'Cannot find bond potential type, use manual units' + Abort() + if angle_flag: + if astyle == '' or astyle == 'harmonic': + aeconv = econv + elif astyle == 'cosine/squared': + aeconv = econv / 2 + else: + print 'Cannot find angle potential type, use manual units' + Abort() + # torsion and improper not implemented fully + elif torsion_flag: + if dstyle == '' or dstyle == 'harmonic': + deconv = econv + else: + print 'Cannot find torsion potential type, use manual units' + Abort() + elif improp_flag: + if istyle == '' or istyle == 'harmonic': + ieconv = econv + else: + print 'Cannot find improper potential type, use manual units' + Abort() + else: + # Modify as needed + print 'Warning: Manual units used, set potential conversion units in script' + beconv = 1 + if angle_flag: + aeconv = 1 + if torsion_flag: + deconv = 1 + if improp_flag: + ieconv = 1 + + +### Parse input ### +if len(sys.argv) == 1: + helpme() + sys.exit() +manual_units = False # Turned on via command line +args = list(sys.argv[1:]) +myopts, args = getopt.gnu_getopt(args, 'fh', ['pair-style=', 'bond-style=', 'angle-style=', + 'dihedral-style=', 'improper-style=', 'name=', 'units']) +filenames = list(args) +pstyle = ''; bstyle = ''; astyle = ''; dstyle = ''; istyle = '' +name = '' +for opt, arg in myopts: + if opt in ('-f'): + filenames = arg + elif opt in ('--pair-style'): + pstyle = arg + elif opt in ('--bond-style'): + bstyle = arg + elif opt in ('--angle-style'): + astyle = arg + elif opt in ('--dihedral-style'): + dstyle = arg + elif opt in ('--improper-style'): + istyle = arg + elif opt in ('--name'): + name = arg + elif opt in ('--units'): + manual_units = True + print 'Manual units enabled, modify python script accordingly' + elif opt in ('-h', '--help'): + helpme() + sys.exit() + +### Check input filenames, make sure they exist ### +print 'Converting: ' +for i in range(len(filenames)): + if os.path.isfile(filenames[i]): + print '', filenames[i] + else: + print 'invalid filename:', filenames[i] + Abort() +print 'from EMC .prm to moltemplate .lt format\n' + +### Open all files ### +f = [open(fname, 'r') for fname in filenames] + +### All these settings from DEFINE should be list of fixed size ### +ffname = [[] for i in range(len(f))] +fftype = [[] for i in range(len(f))] +version = [[] for i in range(len(f))] +created1 = [[] for i in range(len(f))] +created2 = [[] for i in range(len(f))] +length = [[] for i in range(len(f))] +energy = [[] for i in range(len(f))] +density = [[] for i in range(len(f))] +mix = [[] for i in range(len(f))] +nbonded = [[] for i in range(len(f))] +inner = [[] for i in range(len(f))] +cutoff = [[] for i in range(len(f))] +pair14 = [[] for i in range(len(f))] +angle_def = [[] for i in range(len(f))] +torsion_def = [[] for i in range(len(f))] +improp_def = [[] for i in range(len(f))] # not all prm have this + +### Parse DEFINE section, save info for each file ### +for i in range(len(f)): + grab = False + for line in f[i]: + if line.strip() == 'ITEM DEFINE': + grab = True + elif line.strip() == 'ITEM END': + grab = False + elif grab: + if line.startswith('FFNAME'): + ffname[i] = line.split()[1].strip() + if line.startswith('FFTYPE'): + fftype[i] = line.split()[1].strip() + if line.startswith('VERSION'): + version[i] = line.split()[1].strip() + if line.startswith('CREATED'): + created1[i] = line.split()[1].strip() + created2[i] = line.split()[2].strip() + if line.startswith('LENGTH'): + length[i] = line.split()[1].strip() + if line.startswith('ENERGY'): + energy[i] = line.split()[1].strip() + if line.startswith('DENSITY'): + density[i] = line.split()[1].strip() + if line.startswith('MIX'): + mix[i] = line.split()[1].strip() + if line.startswith('NBONDED'): + nbonded[i] = line.split()[1].strip() + if line.startswith('INNER'): + inner[i] = line.split()[1].strip() + if line.startswith('CUTOFF'): + cutoff[i] = line.split()[1].strip() + if line.startswith('PAIR14'): + pair14[i] = line.split()[1].strip() + if line.startswith('ANGLE'): + angle_def[i] = line.split()[1].strip() + if line.startswith('TORSION'): + torsion_def[i] = line.split()[1].strip() + if line.startswith('IMPROP'): + improp_def[i] = line.split()[1].strip() + +### Sanity Checks ### +for i in range(len(f)): + for j in range(len(f)): + if ffname[j] != ffname[i]: + print 'force field files do not match' + Abort() + if length[j] != length[i]: + print 'units not identical between files' + Abort() + if energy[j] != energy[i]: + print 'units not identical between files' + Abort() + if density[j] != density[i]: + print 'units not identical between files' + Abort() + if inner[j] != inner[i]: + print 'inner cutoff not identical between files' + Abort() + if cutoff[j] != cutoff[i]: + print 'cutoff not identical between files' + Abort() + if pair14[j] != pair14[i]: + print '1-4 pair interaction not consistent between files' + Abort() + +### Check if sections exist in PRM file ### +angle_flag = False; torsion_flag = False; improp_flag = False +for i in range(len(f)): + if angle_def[i] == 'WARN': + angle_flag = True + if torsion_def[i] == 'WARN': + torsion_flag = True + if improp_def[i] == 'WARN': + improp_flag = True + +### Check which units to use, trip convert flags ### +length_flag = False; energy_flag = False; density_flag = False +if length[0] != 'ANGSTROM': + length_flag = True +if energy[0] != 'KCAL/MOL': + energy_flag = True +if density[0] != 'G/CC': + density_flag = True +if manual_units == True: + length_flag = False + energy_flag = False + density_flag = False +Units(length_flag, energy_flag, density_flag) + +### Read Whole File, save to lists ### +# Non-crucial sections include +# BONDS, ANGLE, TORSION, IMPROP, NONBOND +# Read all sections every time, only output sections when flags tripped +f = [open(fname, 'r') for fname in filenames] +masses = []; nonbond = []; bond = []; angle = []; torsion = []; improp = [] +equiv = [] +for i in range(len(f)): + MASS = False + NONBOND = False + BOND = False + ANGLE = False + TORSION = False + IMPROP = False + EQUIV = False + for line in f[i]: + if line.strip() == 'ITEM MASS': + MASS = True + elif line.strip() == 'ITEM END': + MASS = False + elif MASS: + if not line.startswith('#'): + if not line.startswith('\n'): + masses.append(line.strip().split()) + if line.strip() == 'ITEM NONBOND': + NONBOND = True + elif line.strip() == 'ITEM END': + NONBOND = False + elif NONBOND: + if not line.startswith('#'): + if not line.startswith('\n'): + nonbond.append(line.strip().split()) + if line.strip() == 'ITEM BOND': + BOND = True + elif line.strip() == 'ITEM END': + BOND = False + elif BOND: + if not line.startswith('#'): + if not line.startswith('\n'): + bond.append(line.strip().split()) + if line.strip() == 'ITEM ANGLE': + ANGLE = True + elif line.strip() == 'ITEM END': + ANGLE = False + elif ANGLE: + if not line.startswith('#'): + if not line.startswith('\n'): + angle.append(line.strip().split()) + if line.strip() == 'ITEM TORSION': + TORSION = True + elif line.strip() == 'ITEM END': + TORSION = False + elif TORSION: + if not line.startswith('#'): + if not line.startswith('\n'): + torsion.append(line.strip().split()) + if line.strip() == 'ITEM IMPROP': + IMPROP = True + elif line.strip() == 'ITEM END': + IMPROP = False + elif IMPROP: + if not line.startswith('#'): + if not line.startswith('\n'): + improp.append(line.strip().split()) + if line.strip() == 'ITEM EQUIVALENCE': + EQUIV = True + elif line.strip() == 'ITEM END': + EQUIV = False + elif EQUIV: + if not line.startswith('#'): + if not line.startswith('\n'): + equiv.append(line.strip().split()) +### Close prm files ### +for fname in f: + fname.close() + +### Sanity checks before writing LT files ### +# Check Equiv +for i in range(len(equiv)): + for j in range(len(equiv)): + if (equiv[i][0] == equiv[j][0]) and (equiv[i] != equiv[j]): + print 'Error: Identical atom types with different equivalences' + Abort() +# Check Masses +for i in range(len(masses)): + for j in range(len(masses)): + if (masses[i][0] == masses[j][0]) and (masses[i][1] != masses[j][1]): + print 'Error: Identical types with different mass' + Abort() +# Check Nonbond +for i in range(len(nonbond)): + for j in range(len(nonbond)): + if (nonbond[i][0] == nonbond[j][0]) and (nonbond[i][1] == nonbond[j][1]) and ((nonbond[i][2] != nonbond[j][2]) or (nonbond[i][3] != nonbond[j][3])): + print 'Error: Identical types with different pair-interactions' + Abort() + +### Remove double equivalences ### +for i in range(len(equiv)): + once = True + for j in range(len(equiv)): + if (equiv[i][0] == equiv[j][0]) and once: + once = False + elif (equiv[i][0] == equiv[j][0]): + equiv[j][1] = None + equiv[j][2] = 'duplicate' + if len(equiv[i]) != 6: + print 'Warning: Incorrect equivalence formatting for type %s' % equiv[i][0],\ + 'skipping type, topology may not be complete' + equiv[i][1] = None + equiv[i][2] = 'invalid_format' + +### Check Potential Styles and Set Units ### +ChkPotential(manual_units, angle_flag, torsion_flag, improp_flag) + +### Set output LT file ### +fname = 'ff_output.lt' +if name == '': + fname = ffname[0] + '.lt' +else: + fname = name + '.lt' +foutput = open(fname, 'w') + +### Output to LT format ### +foutput.write('# Autogenerated by EMC 2 LT tool v%s on %s\n' % (__version__, str(datetime.date.today()))) +foutput.write('#\n# ') +for i in range(len(sys.argv)): + foutput.write('%s ' % sys.argv[i]) +foutput.write('\n') +foutput.write('#\n') +foutput.write('# Adapted from EMC by Pieter J. in \'t Veld\n') +foutput.write('# Originally written as, FFNAME:%s STYLE:%s VERSION:%s on %s %s\n' % + (ffname[0], fftype[0], version[0], created1[0], created2[0])) +foutput.write('\n') +foutput.write('%s {\n' % ffname[0]) + +# Charges not necessary? emc file assign charges in smiles, which would +# be in the per-molecule files created by moltemplate user... not here + +### Mass Info ### +foutput.write(' write_once("Data Masses") {\n') +for i in range(len(masses)): + if equiv[i][1] != None: + foutput.write(' @atom:%s %f # %s\n' % + (masses[i][0], float(masses[i][1]), masses[i][0])) +foutput.write(' } # end of atom masses\n\n') + +### Equiv Info ### +# Write Equivalence +foutput.write(' # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----\n') +for i in range(len(equiv)): + if equiv[i][1] != None: + foutput.write(' replace{ @atom:%s @atom:%s_b%s_a%s_d%s_i%s}\n' % + (equiv[i][0], equiv[i][0], equiv[i][2], equiv[i][3], equiv[i][4], equiv[i][5])) +foutput.write(' # END EQUIVALENCE\n\n') + +### Nonbonded Info ### +if pstyle == '': + print 'Warning: no non-bonded potential provided, assuming lj/cut/coul/long' + pstyle = 'lj/cut/coul/long' +foutput.write(' write_once("In Settings") {\n') +foutput.write(' # ----- Non-Bonded interactions -----\n') +# Add new types from equivalence +for i in range(len(equiv)): + once = True + for j in range(len(nonbond)): + # Get terms for new types + if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][0]): + if not equiv[i][1] == nonbond[j][1]: + line = '%s %s %s %s' % (equiv[i][0], nonbond[j][1], nonbond[j][2], nonbond[j][3]) + nonbond.append(line.split()) + if once: + once = False + line = '%s %s %s %s' % (equiv[i][0], equiv[i][0], nonbond[j][2], nonbond[j][3]) + nonbond.append(line.split()) + if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][1]): + line = '%s %s %s %s' % (equiv[i][0], nonbond[j][0], nonbond[j][2], nonbond[j][3]) + if line.split() != nonbond[-1]: + nonbond.append(line.split()) +for i in range(len(nonbond)): + atom1name = None + atom2name = None + # Cross Terms + Diagonal, normal + for j in range(len(equiv)): + if nonbond[i][0] == equiv[j][0]: + atom1name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][0], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) + if nonbond[i][1] == equiv[j][0]: + atom2name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][1], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) + #foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' % + # (nonbond[i][0], nonbond[i][1], pstyle, float(nonbond[i][2])*econv, float(nonbond[i][2])*lconv)) + foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' % + (atom1name, atom2name, pstyle, float(nonbond[i][3])*econv, float(nonbond[i][2])*lconv)) + foutput.write(' # %s-%s\n' % (nonbond[i][0], nonbond[i][1])) +foutput.write(' } # end of nonbonded parameters\n\n') + +### Bond Info ### +if bstyle == '': + print 'Warning: no bond potential provided, assuming harmonic' + bstyle == 'harmonic' +foutput.write(' write_once("In Settings") {\n') +foutput.write(' # ----- Bonds -----\n') +for i in range(len(bond)): + foutput.write(' bond_coeff @bond:%s-%s %s %f %f' % + (bond[i][0], bond[i][1], bstyle, float(bond[i][2])*beconv, float(bond[i][3])*lconv)) + foutput.write(' # %s-%s\n' % (bond[i][0], bond[i][1])) +foutput.write(' }\n\n') +foutput.write(' write_once("Data Bonds By Type") {\n') +for i in range(len(bond)): + foutput.write(' @bond:%s-%s @atom:*_b%s_a*_d*_i* @atom:*_b%s_a*_d*_i*\n' % + (bond[i][0], bond[i][1], bond[i][0], bond[i][1])) +foutput.write(' } # end of bonds\n\n') + +### Angle Info ### +if angle_flag: + if astyle == '': + print 'Warning: no angle potential provided, assuming harmonic' + astyle == 'harmonic' + foutput.write(' write_once("In Settings") {\n') + foutput.write(' # ----- Angles -----\n') + for i in range(len(angle)): + foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % + (angle[i][0], angle[i][1], angle[i][2], astyle, float(angle[i][3])*aeconv, float(angle[i][4]))) + foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) + foutput.write(' }\n\n') + foutput.write(' write_once("Data Angles By Type") {\n') + for i in range(len(angle)): + foutput.write(' @angle:%s-%s-%s @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i*\n' % + (angle[i][0], angle[i][1], angle[i][2], angle[i][0], angle[i][1], angle[i][2])) + foutput.write(' } # end of angles\n\n') + +### Torsion/Dihedral Info ###a +# Incomplete +if torsion_flag: + if dstyle == '': + print 'Warning: no dihedral/torsion potential provided, assuming harmonic' + dstyle == 'harmonic' + foutput.write(' write_once("In Settings") {\n') + foutput.write(' # ----- Dihedrals -----\n') + for i in range(len(torsion)): + foutput.write(' dihedral_coeff @dihedral:%s-%s-%s-%s %s %f %f %f %f\n' % + (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], dstyle, float(torsion[i][4])*deconv, float(torsion[i][5]), float(torsion[i][6]))) + foutput.write(' }\n\n') + foutput.write(' write_once("Data Dihedrals By Type") {\n') + for i in range(len(torsion)): + foutput.write(' @dihedral:%s-%s-%s-%s @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i*' % + (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3])) + foutput.write(' } # end of dihedrals\n\n') + +### Improper Info ### +# Incomplete +ieconv = econv # improper coeff conversion +if improp_flag: + if istyle == '': + print 'Warning: no improper potential provided, assuming harmonic' + istyle == 'harmonic' + foutput.write(' write_once("In Settings") {\n') + foutput.write(' # ----- Impropers -----\n') + # As discussed, a check for convention of impropers is probably needed here + for i in range(len(improp)): + foutput.write(' improper_coeff @improper:%s-%s-%s-%s %s %f %f\n' % + (improp[i][0], improp[i][1], improp[i][2], improp[i][3], istyle, + float(improp[i][4]), float(improp[i][5]))) + foutput.write(' }\n\n') + foutput.write(' write_once("Data Impropers By Type") {\n') + for i in range(len(improp)): + foutput.write(' @improper:%s-%s-%s-%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s' % + (improp[i][0], improp[i][1], improp[i][2], improp[i][3], improp[i][0], improp[i][1], improp[i][2], improp[i][3])) + foutput.write(' } # end of impropers\n\n') + +### Initialization Info ### +print 'Warning: Attempting to write generic "In Init" section,',\ + 'further modification after this script is extremely likely' +WriteInit() + +foutput.write('} # %s\n' % ffname[0]) +sys.exit() diff --git a/tools/moltemplate/moltemplate/force_fields/martini/lipids.prm b/tools/moltemplate/moltemplate/force_fields/martini/lipids.prm new file mode 100644 index 0000000000..1139c421da --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini/lipids.prm @@ -0,0 +1,160 @@ +# +# Martini interaction parameters using martini.30640.tmp +# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld +# to be used in conjuction with EMC v9.3.7 or higher +# + +# Force field definition + +ITEM DEFINE + +FFNAME MARTINI +FFTYPE COARSE +VERSION 2011 +CREATED Feb 2014 +LENGTH NANOMETER +ENERGY KJ/MOL +DENSITY G/CC +MIX NONE +NBONDED 1 +INNER 0.9 +CUTOFF 1.2 +PAIR14 OFF +ANGLE WARN +TORSION IGNORE + +ITEM END + +# Masses + +ITEM MASS + +# type mass element ncons charge comment + +C41 72 C4 2 0 apolar +C42 72 C4 2 0 apolar +Na1 72 Na 2 0 intermediate +Na2 72 Na 2 0 intermediate +Qa1 72 Qa 2 0 charged +Qa2 72 Qa 2 0 charged + +ITEM END + +# Typing equivalences + +ITEM EQUIVALENCE + +# type pair bond angle torsion improper + +C41 C4 C4 C41 C41 C41 +C42 C4 C4 C42 C42 C42 +Na1 Na Na1 Na1 Na1 Na1 +Na2 Na Na2 Na2 Na2 Na2 +Qa1 Qa Qa1 Qa1 Qa1 Qa1 +Qa2 Qa Qa2 Qa2 Qa2 Qa2 + +ITEM END + +# Bond parameters + +ITEM BOND + +# type1 type2 k l0 + +C1 C1 1250 0.47 +C1 C3 1250 0.47 +C1 C4 1250 0.47 +C1 Na 1250 0.47 +C1 Na1 1250 0.47 +C1 Na2 1250 0.47 +C1 P5 1250 0.47 +C2 C4 1250 0.47 +C3 P1 1250 0.47 +C4 C4 1250 0.47 +C4 Na 1250 0.47 +Na Na 1250 0.37 +Na Na1 1250 0.37 +Na Na2 1250 0.37 +Na Qa 1250 0.47 +Na Qa1 1250 0.37 +Na Qa2 1250 0.37 +Na1 Qa 1250 0.37 +Na2 Qa 1250 0.37 +P1 P5 1250 0.37 +P4 Qa 1250 0.37 +P5 Qa 1250 0.47 +P5 Qa1 1250 0.37 +P5 Qa2 1250 0.37 +Q0 Qa 1250 0.47 +Qa Qd 1250 0.47 + +ITEM END + +# Angle parameters + +ITEM ANGLE + +# type1 type2 type3 k theta0 + +C1 C1 C1 25 180 +C1 C1 C3 25 180 +C1 C1 Na 25 180 +C1 C1 Na1 25 180 +C1 C1 Na2 25 180 +C1 C1 P5 25 180 +C1 C3 C1 45 120 +C1 C3 P1 45 180 +C1 C4 C41 45 120 +C1 C4 C42 45 120 +C1 C41 C4 10 100 +C1 C42 C4 10 100 +C1 Na Qa 25 180 +C1 Na Qa1 25 180 +C1 Na Qa2 25 180 +C1 Na1 Qa 25 180 +C1 Na2 Qa 25 180 +C1 P5 Qa 25 180 +C2 C4 C4 45 120 +C4 C4 C4 10 100 +C4 C4 Na 10 100 +C4 Na Qa 25 180 +C41 C1 Na 25 180 +C42 C1 Na 25 180 +Na Na Qa 25 120 +Na Na Qa1 25 120 +Na Na Qa2 25 120 +Na Na1 Qa 25 120 +Na Na2 Qa 25 120 +P1 P5 Qa 25 120 + +ITEM END + +# Templates + +ITEM TEMPLATES + +# name smiles + +BOLA [Q0+1][Qa-1][Na][Na][C1][C1][C1][C1][C1][C1][C1][C1][Na][Na]([Qa-1][Q0+1])[C1][C1][C1][C1][C1][C1][C1][C1] +BOLB [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1][C1][C1][C1][C1][Na]([Qa-1][Q0+1])[Na][C1][C1][C1][C1] +DAPC [Q0+1][Qa-1][Na]([Na][C4][C4][C4][C4][C2])[C4][C4][C4][C4][C2] +DHPC [Q0+1][Qa-1][Na]([Na][C1][C1])[C1][C1] +DHPE [Qd+1][Qa-1][Na]([Na][C1][C1])[C1][C1] +DLPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1] +DLPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1] +DOPC [Q0+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] +DOPE [Qd+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] +DOPG [P4][Qa-1][Na1]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] +DOPS [P5][Qa1-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] +DPPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1] +DPPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1] +DSPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1] +DSPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1] +DUPC [Q0+1][Qa-1][Na]([Na][C1][C42][C4][C1])[C1][C41][C4][C1] +POPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] +POPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] +POPG [P4][Qa-1][Na2]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] +POPS [P5][Qa2-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] +PPCS [Q0+1][Qa-1][P5]([P1][C3][C1][C1][C1])[C1][C1][C1][C1] + +ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini/martini.prm b/tools/moltemplate/moltemplate/force_fields/martini/martini.prm new file mode 100644 index 0000000000..dc2c186764 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini/martini.prm @@ -0,0 +1,852 @@ +# +# Martini interaction parameters using martini.30642.tmp +# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld +# to be used in conjuction with EMC v9.3.7 or higher +# + +# Force field definition + +ITEM DEFINE + +FFNAME MARTINI +FFTYPE COARSE +VERSION V2.0 +CREATED Feb 2014 +LENGTH NANOMETER +ENERGY KJ/MOL +DENSITY G/CC +MIX NONE +NBONDED 1 +INNER 0.9 +CUTOFF 1.2 +PAIR14 OFF +ANGLE IGNORE +TORSION IGNORE +IMPROP IGNORE + +ITEM END + +# Masses + +ITEM MASS + +# type mass element ncons charge comment + +BP4 72.0 BP4 2 0.000 big particle +C1 72.0 C1 2 0.000 apolar +C2 72.0 C2 2 0.000 apolar +C3 72.0 C3 2 0.000 apolar +C4 72.0 C4 2 0.000 apolar +C5 72.0 C5 2 0.000 apolar +N0 72.0 N0 2 0.000 intermediate +Na 72.0 Na 2 0.000 intermediate +Nd 72.0 Nd 2 0.000 intermediate +Nda 72.0 Nda 2 0.000 intermediate +P1 72.0 P1 2 0.000 polar +P2 72.0 P2 2 0.000 polar +P3 72.0 P3 2 0.000 polar +P4 72.0 P4 2 0.000 polar +P5 72.0 P5 2 0.000 polar +Q0 72.0 Q0 2 0.000 charged +Qa 72.0 Qa 2 0.000 charged +Qd 72.0 Qd 2 0.000 charged +Qda 72.0 Qda 2 0.000 charged +SC1 54.0 SC1 2 0.000 ring apolar +SC2 54.0 SC2 2 0.000 ring apolar +SC3 54.0 SC3 2 0.000 ring apolar +SC4 54.0 SC4 2 0.000 ring apolar +SC5 54.0 SC5 2 0.000 ring apolar +SN0 54.0 SN0 2 0.000 ring intermediate +SNa 54.0 SNa 2 0.000 ring intermediate +SNd 54.0 SNd 2 0.000 ring intermediate +SNda 54.0 SNda 2 0.000 ring intermediate +SP1 54.0 SP1 2 0.000 ring polar +SP2 54.0 SP2 2 0.000 ring polar +SP3 54.0 SP3 2 0.000 ring polar +SP4 54.0 SP4 2 0.000 ring polar +SP5 54.0 SP5 2 0.000 ring polar +SQ0 54.0 SQ0 2 0.000 ring charged +SQa 54.0 SQa 2 0.000 ring charged +SQd 54.0 SQd 2 0.000 ring charged +SQda 54.0 SQda 2 0.000 ring charged + +ITEM END + +# Typing equivalences + +ITEM EQUIVALENCE + +# type pair bond angle torsion improper + +BP4 BP4 BP4 BP4 BP4 BP4 +C1 C1 C1 C1 C1 C1 +C2 C2 C2 C2 C2 C2 +C3 C3 C3 C3 C3 C3 +C4 C4 C4 C4 C4 C4 +C5 C5 C5 C5 C5 C5 +N0 N0 N0 N0 N0 N0 +Na Na Na Na Na Na +Nd Nd Nd Nd Nd Nd +Nda Nda Nda Nda Nda Nda +P1 P1 P1 P1 P1 P1 +P2 P2 P2 P2 P2 P2 +P3 P3 P3 P3 P3 P3 +P4 P4 P4 P4 P4 P4 +P5 P5 P5 P5 P5 P5 +Q0 Q0 Q0 Q0 Q0 Q0 +Qa Qa Qa Qa Qa Qa +Qd Qd Qd Qd Qd Qd +Qda Qda Qda Qda Qda Qda +SC1 SC1 SC1 SC1 SC1 SC1 +SC2 SC2 SC2 SC2 SC2 SC2 +SC3 SC3 SC3 SC3 SC3 SC3 +SC4 SC4 SC4 SC4 SC4 SC4 +SC5 SC5 SC5 SC5 SC5 SC5 +SN0 SN0 SN0 SN0 SN0 SN0 +SNa SNa SNa SNa SNa SNa +SNd SNd SNd SNd SNd SNd +SNda SNda SNda SNda SNda SNda +SP1 SP1 SP1 SP1 SP1 SP1 +SP2 SP2 SP2 SP2 SP2 SP2 +SP3 SP3 SP3 SP3 SP3 SP3 +SP4 SP4 SP4 SP4 SP4 SP4 +SP5 SP5 SP5 SP5 SP5 SP5 +SQ0 SQ0 SQ0 SQ0 SQ0 SQ0 +SQa SQa SQa SQa SQa SQa +SQd SQd SQd SQd SQd SQd +SQda SQda SQda SQda SQda SQda + +ITEM END + +# Nonbonded parameters + +ITEM NONBOND + +# type1 type2 sigma epsilon + +BP4 BP4 0.47 5 +BP4 C1 0.47 2 +BP4 C2 0.47 2.3 +BP4 C3 0.47 2.7 +BP4 C4 0.47 2.7 +BP4 C5 0.47 3.1 +BP4 N0 0.47 3.5 +BP4 Na 0.47 4 +BP4 Nd 0.47 4 +BP4 Nda 0.47 4 +BP4 P1 0.47 4.5 +BP4 P2 0.47 4.5 +BP4 P3 0.47 5 +BP4 P4 0.57 5.6 +BP4 P5 0.47 5.6 +BP4 Q0 0.47 5.6 +BP4 Qa 0.47 5.6 +BP4 Qd 0.47 5.6 +BP4 Qda 0.47 5.6 +BP4 SC1 0.47 2 +BP4 SC2 0.47 2.3 +BP4 SC3 0.47 2.7 +BP4 SC4 0.47 2.7 +BP4 SC5 0.47 3.1 +BP4 SN0 0.47 3.5 +BP4 SNa 0.47 4 +BP4 SNd 0.47 4 +BP4 SNda 0.47 4 +BP4 SP1 0.47 4.5 +BP4 SP2 0.47 4.5 +BP4 SP3 0.47 5 +BP4 SP4 0.47 5 +BP4 SP5 0.47 5.6 +BP4 SQ0 0.47 5.6 +BP4 SQa 0.47 5.6 +BP4 SQd 0.47 5.6 +BP4 SQda 0.47 5.6 +C1 C1 0.47 3.5 +C1 C2 0.47 3.5 +C1 C3 0.47 3.5 +C1 C4 0.47 3.1 +C1 C5 0.47 3.1 +C1 N0 0.47 2.7 +C1 Na 0.47 2.7 +C1 Nd 0.47 2.7 +C1 Nda 0.47 2.7 +C1 P1 0.47 2.7 +C1 P2 0.47 2.3 +C1 P3 0.47 2.3 +C1 P4 0.47 2 +C1 P5 0.47 2 +C1 Q0 0.62 2 +C1 Qa 0.62 2 +C1 Qd 0.62 2 +C1 Qda 0.62 2 +C1 SC1 0.47 3.5 +C1 SC2 0.47 3.5 +C1 SC3 0.47 3.5 +C1 SC4 0.47 3.1 +C1 SC5 0.47 3.1 +C1 SN0 0.47 2.7 +C1 SNa 0.47 2.7 +C1 SNd 0.47 2.7 +C1 SNda 0.47 2.7 +C1 SP1 0.47 2.7 +C1 SP2 0.47 2.3 +C1 SP3 0.47 2.3 +C1 SP4 0.47 2 +C1 SP5 0.47 2 +C1 SQ0 0.62 2 +C1 SQa 0.62 2 +C1 SQd 0.62 2 +C1 SQda 0.62 2 +C2 C2 0.47 3.5 +C2 C3 0.47 3.5 +C2 C4 0.47 3.1 +C2 C5 0.47 3.1 +C2 N0 0.47 3.1 +C2 Na 0.47 2.7 +C2 Nd 0.47 2.7 +C2 Nda 0.47 2.7 +C2 P1 0.47 3.1 +C2 P2 0.47 2.7 +C2 P3 0.47 2.7 +C2 P4 0.47 2.3 +C2 P5 0.47 2.3 +C2 Q0 0.62 2 +C2 Qa 0.62 2 +C2 Qd 0.62 2 +C2 Qda 0.62 2 +C2 SC1 0.47 3.5 +C2 SC2 0.47 3.5 +C2 SC3 0.47 3.5 +C2 SC4 0.47 3.1 +C2 SC5 0.47 3.1 +C2 SN0 0.47 3.1 +C2 SNa 0.47 2.7 +C2 SNd 0.47 2.7 +C2 SNda 0.47 2.7 +C2 SP1 0.47 3.1 +C2 SP2 0.47 2.7 +C2 SP3 0.47 2.7 +C2 SP4 0.47 2.3 +C2 SP5 0.47 2.3 +C2 SQ0 0.62 2 +C2 SQa 0.62 2 +C2 SQd 0.62 2 +C2 SQda 0.62 2 +C3 C3 0.47 3.5 +C3 C4 0.47 3.5 +C3 C5 0.47 3.5 +C3 N0 0.47 3.5 +C3 Na 0.47 2.7 +C3 Nd 0.47 2.7 +C3 Nda 0.47 2.7 +C3 P1 0.47 3.5 +C3 P2 0.47 3.1 +C3 P3 0.47 3.1 +C3 P4 0.47 2.7 +C3 P5 0.47 2.7 +C3 Q0 0.47 2.3 +C3 Qa 0.47 2.3 +C3 Qd 0.47 2.3 +C3 Qda 0.47 2.3 +C3 SC1 0.47 3.5 +C3 SC2 0.47 3.5 +C3 SC3 0.47 3.5 +C3 SC4 0.47 3.5 +C3 SC5 0.47 3.5 +C3 SN0 0.47 3.5 +C3 SNa 0.47 2.7 +C3 SNd 0.47 2.7 +C3 SNda 0.47 2.7 +C3 SP1 0.47 3.5 +C3 SP2 0.47 3.1 +C3 SP3 0.47 3.1 +C3 SP4 0.47 2.7 +C3 SP5 0.47 2.7 +C3 SQ0 0.47 2.3 +C3 SQa 0.47 2.3 +C3 SQd 0.47 2.3 +C3 SQda 0.47 2.3 +C4 C4 0.47 3.5 +C4 C5 0.47 3.5 +C4 N0 0.47 3.5 +C4 Na 0.47 3.1 +C4 Nd 0.47 3.1 +C4 Nda 0.47 3.1 +C4 P1 0.47 3.5 +C4 P2 0.47 3.5 +C4 P3 0.47 3.1 +C4 P4 0.47 2.7 +C4 P5 0.47 2.7 +C4 Q0 0.47 2.7 +C4 Qa 0.47 2.7 +C4 Qd 0.47 2.7 +C4 Qda 0.47 2.7 +C4 SC1 0.47 3.1 +C4 SC2 0.47 3.1 +C4 SC3 0.47 3.5 +C4 SC4 0.47 3.5 +C4 SC5 0.47 3.5 +C4 SN0 0.47 3.5 +C4 SNa 0.47 3.1 +C4 SNd 0.47 3.1 +C4 SNda 0.47 3.1 +C4 SP1 0.47 3.5 +C4 SP2 0.47 3.5 +C4 SP3 0.47 3.1 +C4 SP4 0.47 2.7 +C4 SP5 0.47 2.7 +C4 SQ0 0.47 2.7 +C4 SQa 0.47 2.7 +C4 SQd 0.47 2.7 +C4 SQda 0.47 2.7 +C5 C5 0.47 3.5 +C5 N0 0.47 3.5 +C5 Na 0.47 3.5 +C5 Nd 0.47 3.5 +C5 Nda 0.47 3.5 +C5 P1 0.47 3.5 +C5 P2 0.47 3.5 +C5 P3 0.47 3.5 +C5 P4 0.47 3.1 +C5 P5 0.47 3.1 +C5 Q0 0.47 3.1 +C5 Qa 0.47 3.1 +C5 Qd 0.47 3.1 +C5 Qda 0.47 3.1 +C5 SC1 0.47 3.1 +C5 SC2 0.47 3.1 +C5 SC3 0.47 3.5 +C5 SC4 0.47 3.5 +C5 SC5 0.47 3.5 +C5 SN0 0.47 3.5 +C5 SNa 0.47 3.5 +C5 SNd 0.47 3.5 +C5 SNda 0.47 3.5 +C5 SP1 0.47 3.5 +C5 SP2 0.47 3.5 +C5 SP3 0.47 3.5 +C5 SP4 0.47 3.1 +C5 SP5 0.47 3.1 +C5 SQ0 0.47 3.1 +C5 SQa 0.47 3.1 +C5 SQd 0.47 3.1 +C5 SQda 0.47 3.1 +N0 N0 0.47 3.5 +N0 Na 0.47 3.5 +N0 Nd 0.47 3.5 +N0 Nda 0.47 3.5 +N0 P1 0.47 4 +N0 P2 0.47 4 +N0 P3 0.47 3.5 +N0 P4 0.47 3.5 +N0 P5 0.47 3.5 +N0 Q0 0.47 3.5 +N0 Qa 0.47 3.5 +N0 Qd 0.47 3.5 +N0 Qda 0.47 3.5 +N0 SC1 0.47 2.7 +N0 SC2 0.47 3.1 +N0 SC3 0.47 3.5 +N0 SC4 0.47 3.5 +N0 SC5 0.47 3.5 +N0 SN0 0.47 3.5 +N0 SNa 0.47 3.5 +N0 SNd 0.47 3.5 +N0 SNda 0.47 3.5 +N0 SP1 0.47 4 +N0 SP2 0.47 4 +N0 SP3 0.47 3.5 +N0 SP4 0.47 3.5 +N0 SP5 0.47 3.5 +N0 SQ0 0.47 3.5 +N0 SQa 0.47 3.5 +N0 SQd 0.47 3.5 +N0 SQda 0.47 3.5 +Na Na 0.47 4 +Na Nd 0.47 4.5 +Na Nda 0.47 4.5 +Na P1 0.47 4.5 +Na P2 0.47 4.5 +Na P3 0.47 4.5 +Na P4 0.47 4 +Na P5 0.47 5 +Na Q0 0.47 4 +Na Qa 0.47 4 +Na Qd 0.47 5 +Na Qda 0.47 5 +Na SC1 0.47 2.7 +Na SC2 0.47 2.7 +Na SC3 0.47 2.7 +Na SC4 0.47 3.1 +Na SC5 0.47 3.5 +Na SN0 0.47 3.5 +Na SNa 0.47 4 +Na SNd 0.47 4.5 +Na SNda 0.47 4.5 +Na SP1 0.47 4.5 +Na SP2 0.47 4.5 +Na SP3 0.47 4.5 +Na SP4 0.47 4 +Na SP5 0.47 5 +Na SQ0 0.47 4 +Na SQa 0.47 4 +Na SQd 0.47 5 +Na SQda 0.47 5 +Nd Nd 0.47 4 +Nd Nda 0.47 4.5 +Nd P1 0.47 4.5 +Nd P2 0.47 4.5 +Nd P3 0.47 4.5 +Nd P4 0.47 4 +Nd P5 0.47 5 +Nd Q0 0.47 4 +Nd Qa 0.47 5 +Nd Qd 0.47 4 +Nd Qda 0.47 5 +Nd SC1 0.47 2.7 +Nd SC2 0.47 2.7 +Nd SC3 0.47 2.7 +Nd SC4 0.47 3.1 +Nd SC5 0.47 3.5 +Nd SN0 0.47 3.5 +Nd SNa 0.47 4.5 +Nd SNd 0.47 4 +Nd SNda 0.47 4.5 +Nd SP1 0.47 4.5 +Nd SP2 0.47 4.5 +Nd SP3 0.47 4.5 +Nd SP4 0.47 4 +Nd SP5 0.47 5 +Nd SQ0 0.47 4 +Nd SQa 0.47 5 +Nd SQd 0.47 4 +Nd SQda 0.47 5 +Nda Nda 0.47 4.5 +Nda P1 0.47 4.5 +Nda P2 0.47 4.5 +Nda P3 0.47 4.5 +Nda P4 0.47 4 +Nda P5 0.47 5 +Nda Q0 0.47 4 +Nda Qa 0.47 5 +Nda Qd 0.47 5 +Nda Qda 0.47 5 +Nda SC1 0.47 2.7 +Nda SC2 0.47 2.7 +Nda SC3 0.47 2.7 +Nda SC4 0.47 3.1 +Nda SC5 0.47 3.5 +Nda SN0 0.47 3.5 +Nda SNa 0.47 4.5 +Nda SNd 0.47 4.5 +Nda SNda 0.47 4.5 +Nda SP1 0.47 4.5 +Nda SP2 0.47 4.5 +Nda SP3 0.47 4.5 +Nda SP4 0.47 4 +Nda SP5 0.47 5 +Nda SQ0 0.47 4 +Nda SQa 0.47 5 +Nda SQd 0.47 5 +Nda SQda 0.47 5 +P1 P1 0.47 4.5 +P1 P2 0.47 4.5 +P1 P3 0.47 4.5 +P1 P4 0.47 4.5 +P1 P5 0.47 5.6 +P1 Q0 0.47 4 +P1 Qa 0.47 5 +P1 Qd 0.47 5 +P1 Qda 0.47 5 +P1 SC1 0.47 2.7 +P1 SC2 0.47 3.1 +P1 SC3 0.47 3.5 +P1 SC4 0.47 3.5 +P1 SC5 0.47 3.5 +P1 SN0 0.47 4 +P1 SNa 0.47 4.5 +P1 SNd 0.47 4.5 +P1 SNda 0.47 4.5 +P1 SP1 0.47 4.5 +P1 SP2 0.47 4.5 +P1 SP3 0.47 4.5 +P1 SP4 0.47 4.5 +P1 SP5 0.47 5.6 +P1 SQ0 0.47 4 +P1 SQa 0.47 5 +P1 SQd 0.47 5 +P1 SQda 0.47 5 +P2 P2 0.47 4.5 +P2 P3 0.47 4.5 +P2 P4 0.47 4.5 +P2 P5 0.47 5.6 +P2 Q0 0.47 4.5 +P2 Qa 0.47 5 +P2 Qd 0.47 5 +P2 Qda 0.47 5 +P2 SC1 0.47 2.3 +P2 SC2 0.47 2.7 +P2 SC3 0.47 3.1 +P2 SC4 0.47 3.5 +P2 SC5 0.47 3.5 +P2 SN0 0.47 4 +P2 SNa 0.47 4.5 +P2 SNd 0.47 4.5 +P2 SNda 0.47 4.5 +P2 SP1 0.47 4.5 +P2 SP2 0.47 4.5 +P2 SP3 0.47 4.5 +P2 SP4 0.47 4.5 +P2 SP5 0.47 5.6 +P2 SQ0 0.47 4.5 +P2 SQa 0.47 5 +P2 SQd 0.47 5 +P2 SQda 0.47 5 +P3 P3 0.47 5 +P3 P4 0.47 5 +P3 P5 0.47 5.6 +P3 Q0 0.47 5 +P3 Qa 0.47 5.6 +P3 Qd 0.47 5.6 +P3 Qda 0.47 5.6 +P3 SC1 0.47 2.3 +P3 SC2 0.47 2.7 +P3 SC3 0.47 3.1 +P3 SC4 0.47 3.1 +P3 SC5 0.47 3.5 +P3 SN0 0.47 3.5 +P3 SNa 0.47 4.5 +P3 SNd 0.47 4.5 +P3 SNda 0.47 4.5 +P3 SP1 0.47 4.5 +P3 SP2 0.47 4.5 +P3 SP3 0.47 5 +P3 SP4 0.47 5 +P3 SP5 0.47 5.6 +P3 SQ0 0.47 5 +P3 SQa 0.47 5.6 +P3 SQd 0.47 5.6 +P3 SQda 0.47 5.6 +P4 P4 0.47 5 +P4 P5 0.47 5.6 +P4 Q0 0.47 5.6 +P4 Qa 0.47 5.6 +P4 Qd 0.47 5.6 +P4 Qda 0.47 5.6 +P4 SC1 0.47 2 +P4 SC2 0.47 2.3 +P4 SC3 0.47 2.7 +P4 SC4 0.47 2.7 +P4 SC5 0.47 3.1 +P4 SN0 0.47 3.5 +P4 SNa 0.47 4 +P4 SNd 0.47 4 +P4 SNda 0.47 4 +P4 SP1 0.47 4.5 +P4 SP2 0.47 4.5 +P4 SP3 0.47 5 +P4 SP4 0.47 5 +P4 SP5 0.47 5.6 +P4 SQ0 0.47 5.6 +P4 SQa 0.47 5.6 +P4 SQd 0.47 5.6 +P4 SQda 0.47 5.6 +P5 P5 0.47 5.6 +P5 Q0 0.47 5 +P5 Qa 0.47 5.6 +P5 Qd 0.47 5.6 +P5 Qda 0.47 5.6 +P5 SC1 0.47 2 +P5 SC2 0.47 2.3 +P5 SC3 0.47 2.7 +P5 SC4 0.47 2.7 +P5 SC5 0.47 3.1 +P5 SN0 0.47 3.5 +P5 SNa 0.47 5 +P5 SNd 0.47 5 +P5 SNda 0.47 5 +P5 SP1 0.47 5.6 +P5 SP2 0.47 5.6 +P5 SP3 0.47 5.6 +P5 SP4 0.47 5.6 +P5 SP5 0.47 5.6 +P5 SQ0 0.47 5 +P5 SQa 0.47 5.6 +P5 SQd 0.47 5.6 +P5 SQda 0.47 5.6 +Q0 Q0 0.47 3.5 +Q0 Qa 0.47 4.5 +Q0 Qd 0.47 4.5 +Q0 Qda 0.47 4.5 +Q0 SC1 0.62 2 +Q0 SC2 0.62 2 +Q0 SC3 0.47 2.3 +Q0 SC4 0.47 2.7 +Q0 SC5 0.47 3.1 +Q0 SN0 0.47 3.5 +Q0 SNa 0.47 4 +Q0 SNd 0.47 4 +Q0 SNda 0.47 4 +Q0 SP1 0.47 4 +Q0 SP2 0.47 4.5 +Q0 SP3 0.47 5 +Q0 SP4 0.47 5.6 +Q0 SP5 0.47 5 +Q0 SQ0 0.47 3.5 +Q0 SQa 0.47 4.5 +Q0 SQd 0.47 4.5 +Q0 SQda 0.47 4.5 +Qa Qa 0.47 5 +Qa Qd 0.47 5.6 +Qa Qda 0.47 5.6 +Qa SC1 0.62 2 +Qa SC2 0.62 2 +Qa SC3 0.47 2.3 +Qa SC4 0.47 2.7 +Qa SC5 0.47 3.1 +Qa SN0 0.47 3.5 +Qa SNa 0.47 4 +Qa SNd 0.47 5 +Qa SNda 0.47 5 +Qa SP1 0.47 5 +Qa SP2 0.47 5 +Qa SP3 0.47 5.6 +Qa SP4 0.47 5.6 +Qa SP5 0.47 5.6 +Qa SQ0 0.47 4.5 +Qa SQa 0.47 5 +Qa SQd 0.47 5.6 +Qa SQda 0.47 5.6 +Qd Qd 0.47 5 +Qd Qda 0.47 5.6 +Qd SC1 0.62 2 +Qd SC2 0.62 2 +Qd SC3 0.47 2.3 +Qd SC4 0.47 2.7 +Qd SC5 0.47 3.1 +Qd SN0 0.47 3.5 +Qd SNa 0.47 5 +Qd SNd 0.47 4 +Qd SNda 0.47 5 +Qd SP1 0.47 5 +Qd SP2 0.47 5 +Qd SP3 0.47 5.6 +Qd SP4 0.47 5.6 +Qd SP5 0.47 5.6 +Qd SQ0 0.47 4.5 +Qd SQa 0.47 5.6 +Qd SQd 0.47 5 +Qd SQda 0.47 5.6 +Qda Qda 0.47 5.6 +Qda SC1 0.62 2 +Qda SC2 0.62 2 +Qda SC3 0.47 2.3 +Qda SC4 0.47 2.7 +Qda SC5 0.47 3.1 +Qda SN0 0.47 3.5 +Qda SNa 0.47 5 +Qda SNd 0.47 5 +Qda SNda 0.47 5 +Qda SP1 0.47 5 +Qda SP2 0.47 5 +Qda SP3 0.47 5.6 +Qda SP4 0.47 5.6 +Qda SP5 0.47 5.6 +Qda SQ0 0.47 4.5 +Qda SQa 0.47 5.6 +Qda SQd 0.47 5.6 +Qda SQda 0.47 5.6 +SC1 SC1 0.43 2.625 +SC1 SC2 0.43 2.625 +SC1 SC3 0.43 2.625 +SC1 SC4 0.43 2.325 +SC1 SC5 0.43 2.325 +SC1 SN0 0.43 2.025 +SC1 SNa 0.43 2.025 +SC1 SNd 0.43 2.025 +SC1 SNda 0.43 2.025 +SC1 SP1 0.43 2.025 +SC1 SP2 0.43 1.725 +SC1 SP3 0.43 1.725 +SC1 SP4 0.43 1.5 +SC1 SP5 0.43 1.5 +SC1 SQ0 0.62 2 +SC1 SQa 0.62 2 +SC1 SQd 0.62 2 +SC1 SQda 0.62 2 +SC2 SC2 0.43 2.625 +SC2 SC3 0.43 2.625 +SC2 SC4 0.43 2.325 +SC2 SC5 0.43 2.325 +SC2 SN0 0.43 2.325 +SC2 SNa 0.43 2.025 +SC2 SNd 0.43 2.025 +SC2 SNda 0.43 2.025 +SC2 SP1 0.43 2.325 +SC2 SP2 0.43 2.025 +SC2 SP3 0.43 2.025 +SC2 SP4 0.43 1.725 +SC2 SP5 0.43 1.725 +SC2 SQ0 0.62 2 +SC2 SQa 0.62 2 +SC2 SQd 0.62 2 +SC2 SQda 0.62 2 +SC3 SC3 0.43 2.625 +SC3 SC4 0.43 2.625 +SC3 SC5 0.43 2.625 +SC3 SN0 0.43 2.625 +SC3 SNa 0.43 2.025 +SC3 SNd 0.43 2.025 +SC3 SNda 0.43 2.025 +SC3 SP1 0.43 2.625 +SC3 SP2 0.43 2.325 +SC3 SP3 0.43 2.325 +SC3 SP4 0.43 2.025 +SC3 SP5 0.43 2.025 +SC3 SQ0 0.43 1.725 +SC3 SQa 0.43 1.725 +SC3 SQd 0.43 1.725 +SC3 SQda 0.43 1.725 +SC4 SC4 0.43 2.625 +SC4 SC5 0.43 2.625 +SC4 SN0 0.43 2.625 +SC4 SNa 0.43 2.325 +SC4 SNd 0.43 2.325 +SC4 SNda 0.43 2.325 +SC4 SP1 0.43 2.625 +SC4 SP2 0.43 2.625 +SC4 SP3 0.43 2.325 +SC4 SP4 0.43 2.025 +SC4 SP5 0.43 2.025 +SC4 SQ0 0.43 2.025 +SC4 SQa 0.43 2.025 +SC4 SQd 0.43 2.025 +SC4 SQda 0.43 2.025 +SC5 SC5 0.43 2.625 +SC5 SN0 0.43 2.625 +SC5 SNa 0.43 2.625 +SC5 SNd 0.43 2.625 +SC5 SNda 0.43 2.625 +SC5 SP1 0.43 2.625 +SC5 SP2 0.43 2.625 +SC5 SP3 0.43 2.625 +SC5 SP4 0.43 2.325 +SC5 SP5 0.43 2.325 +SC5 SQ0 0.43 2.325 +SC5 SQa 0.43 2.325 +SC5 SQd 0.43 2.325 +SC5 SQda 0.43 2.325 +SN0 SN0 0.43 2.625 +SN0 SNa 0.43 2.625 +SN0 SNd 0.43 2.625 +SN0 SNda 0.43 2.625 +SN0 SP1 0.43 3 +SN0 SP2 0.43 3 +SN0 SP3 0.43 2.625 +SN0 SP4 0.43 2.625 +SN0 SP5 0.43 2.625 +SN0 SQ0 0.43 2.625 +SN0 SQa 0.43 2.625 +SN0 SQd 0.43 2.625 +SN0 SQda 0.43 2.625 +SNa SNa 0.43 3 +SNa SNd 0.43 3.375 +SNa SNda 0.43 3.375 +SNa SP1 0.43 3.375 +SNa SP2 0.43 3.375 +SNa SP3 0.43 3.375 +SNa SP4 0.43 3 +SNa SP5 0.43 3.75 +SNa SQ0 0.43 3 +SNa SQa 0.43 3 +SNa SQd 0.43 3.75 +SNa SQda 0.43 3.75 +SNd SNd 0.43 3 +SNd SNda 0.43 3.375 +SNd SP1 0.43 3.375 +SNd SP2 0.43 3.375 +SNd SP3 0.43 3.375 +SNd SP4 0.43 3 +SNd SP5 0.43 3.75 +SNd SQ0 0.43 3 +SNd SQa 0.43 3.75 +SNd SQd 0.43 3 +SNd SQda 0.43 3.75 +SNda SNda 0.43 3.375 +SNda SP1 0.43 3.375 +SNda SP2 0.43 3.375 +SNda SP3 0.43 3.375 +SNda SP4 0.43 3 +SNda SP5 0.43 3.75 +SNda SQ0 0.43 3 +SNda SQa 0.43 3.75 +SNda SQd 0.43 3.75 +SNda SQda 0.43 3.75 +SP1 SP1 0.43 3.375 +SP1 SP2 0.43 3.375 +SP1 SP3 0.43 3.375 +SP1 SP4 0.43 3.375 +SP1 SP5 0.43 4.2 +SP1 SQ0 0.43 3 +SP1 SQa 0.43 3.75 +SP1 SQd 0.43 3.75 +SP1 SQda 0.43 3.75 +SP2 SP2 0.43 3.375 +SP2 SP3 0.43 3.375 +SP2 SP4 0.43 3.375 +SP2 SP5 0.43 4.2 +SP2 SQ0 0.43 3.375 +SP2 SQa 0.43 3.75 +SP2 SQd 0.43 3.75 +SP2 SQda 0.43 3.75 +SP3 SP3 0.43 3.75 +SP3 SP4 0.43 3.75 +SP3 SP5 0.43 4.2 +SP3 SQ0 0.43 3.75 +SP3 SQa 0.43 4.2 +SP3 SQd 0.43 4.2 +SP3 SQda 0.43 4.2 +SP4 SP4 0.43 3.75 +SP4 SP5 0.43 4.2 +SP4 SQ0 0.43 4.2 +SP4 SQa 0.43 4.2 +SP4 SQd 0.43 4.2 +SP4 SQda 0.43 4.2 +SP5 SP5 0.43 4.2 +SP5 SQ0 0.43 3.75 +SP5 SQa 0.43 4.2 +SP5 SQd 0.43 4.2 +SP5 SQda 0.43 4.2 +SQ0 SQ0 0.43 2.625 +SQ0 SQa 0.43 3.375 +SQ0 SQd 0.43 3.375 +SQ0 SQda 0.43 3.375 +SQa SQa 0.43 3.75 +SQa SQd 0.43 4.2 +SQa SQda 0.43 4.2 +SQd SQd 0.43 3.75 +SQd SQda 0.43 4.2 +SQda SQda 0.43 4.2 + +ITEM END + +# Bond wildcard parameters + +ITEM BOND_AUTO + +# type1 type2 k l0 + +* * 1250 0.47 + +ITEM END + +# Templates + +ITEM TEMPLATES + +# name smiles + +W [P4] +WF [BP4] + +ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini/polymers.prm b/tools/moltemplate/moltemplate/force_fields/martini/polymers.prm new file mode 100644 index 0000000000..eb039bde53 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini/polymers.prm @@ -0,0 +1,376 @@ +# +# Martini interaction parameters using martini.30646.tmp +# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld +# to be used in conjuction with EMC v9.3.7 or higher +# + +# Force field definition + +ITEM DEFINE + +FFNAME MARTINI +FFTYPE COARSE +VERSION 2011 +CREATED Feb 2014 +LENGTH NANOMETER +ENERGY KJ/MOL +DENSITY G/CC +MIX NONE +NBONDED 1 +INNER 0.9 +CUTOFF 1.2 +PAIR14 OFF +ANGLE WARN +TORSION IGNORE + +ITEM END + +# Masses + +ITEM MASS + +# type mass element ncons charge comment + +SN01 54 SN0 2 0 ring intermediate +SN010 54 SN0 2 0 ring intermediate +SN011 54 SN0 2 0 ring intermediate +SN012 54 SN0 2 0 ring intermediate +SN013 54 SN0 2 0 ring intermediate +SN014 54 SN0 2 0 ring intermediate +SN015 54 SN0 2 0 ring intermediate +SN016 54 SN0 2 0 ring intermediate +SN017 54 SN0 2 0 ring intermediate +SN018 54 SN0 2 0 ring intermediate +SN019 54 SN0 2 0 ring intermediate +SN02 54 SN0 2 0 ring intermediate +SN020 54 SN0 2 0 ring intermediate +SN021 54 SN0 2 0 ring intermediate +SN022 54 SN0 2 0 ring intermediate +SN023 54 SN0 2 0 ring intermediate +SN024 54 SN0 2 0 ring intermediate +SN025 54 SN0 2 0 ring intermediate +SN026 54 SN0 2 0 ring intermediate +SN027 54 SN0 2 0 ring intermediate +SN028 54 SN0 2 0 ring intermediate +SN029 54 SN0 2 0 ring intermediate +SN03 54 SN0 2 0 ring intermediate +SN030 54 SN0 2 0 ring intermediate +SN031 54 SN0 2 0 ring intermediate +SN032 54 SN0 2 0 ring intermediate +SN033 54 SN0 2 0 ring intermediate +SN034 54 SN0 2 0 ring intermediate +SN035 54 SN0 2 0 ring intermediate +SN036 54 SN0 2 0 ring intermediate +SN037 54 SN0 2 0 ring intermediate +SN038 54 SN0 2 0 ring intermediate +SN039 54 SN0 2 0 ring intermediate +SN04 54 SN0 2 0 ring intermediate +SN040 54 SN0 2 0 ring intermediate +SN041 54 SN0 2 0 ring intermediate +SN042 54 SN0 2 0 ring intermediate +SN043 54 SN0 2 0 ring intermediate +SN044 54 SN0 2 0 ring intermediate +SN045 54 SN0 2 0 ring intermediate +SN046 54 SN0 2 0 ring intermediate +SN047 54 SN0 2 0 ring intermediate +SN048 54 SN0 2 0 ring intermediate +SN049 54 SN0 2 0 ring intermediate +SN05 54 SN0 2 0 ring intermediate +SN050 54 SN0 2 0 ring intermediate +SN051 54 SN0 2 0 ring intermediate +SN052 54 SN0 2 0 ring intermediate +SN053 54 SN0 2 0 ring intermediate +SN054 54 SN0 2 0 ring intermediate +SN055 54 SN0 2 0 ring intermediate +SN056 54 SN0 2 0 ring intermediate +SN057 54 SN0 2 0 ring intermediate +SN058 54 SN0 2 0 ring intermediate +SN059 54 SN0 2 0 ring intermediate +SN06 54 SN0 2 0 ring intermediate +SN060 54 SN0 2 0 ring intermediate +SN061 54 SN0 2 0 ring intermediate +SN062 54 SN0 2 0 ring intermediate +SN063 54 SN0 2 0 ring intermediate +SN064 54 SN0 2 0 ring intermediate +SN065 54 SN0 2 0 ring intermediate +SN066 54 SN0 2 0 ring intermediate +SN067 54 SN0 2 0 ring intermediate +SN068 54 SN0 2 0 ring intermediate +SN069 54 SN0 2 0 ring intermediate +SN07 54 SN0 2 0 ring intermediate +SN070 54 SN0 2 0 ring intermediate +SN071 54 SN0 2 0 ring intermediate +SN072 54 SN0 2 0 ring intermediate +SN073 54 SN0 2 0 ring intermediate +SN074 54 SN0 2 0 ring intermediate +SN08 54 SN0 2 0 ring intermediate +SN09 54 SN0 2 0 ring intermediate + +ITEM END + +# Typing equivalences + +ITEM EQUIVALENCE + +# type pair bond angle torsion improper + +SN01 SN0 SN0 SN0 SN01 SN01 +SN010 SN0 SN0 SN0 SN010 SN010 +SN011 SN0 SN0 SN0 SN011 SN011 +SN012 SN0 SN0 SN0 SN012 SN012 +SN013 SN0 SN0 SN0 SN013 SN013 +SN014 SN0 SN0 SN0 SN014 SN014 +SN015 SN0 SN0 SN0 SN015 SN015 +SN016 SN0 SN0 SN0 SN016 SN016 +SN017 SN0 SN0 SN0 SN017 SN017 +SN018 SN0 SN0 SN0 SN018 SN018 +SN019 SN0 SN0 SN0 SN019 SN019 +SN02 SN0 SN0 SN0 SN02 SN02 +SN020 SN0 SN0 SN0 SN020 SN020 +SN021 SN0 SN0 SN0 SN021 SN021 +SN022 SN0 SN0 SN0 SN022 SN022 +SN023 SN0 SN0 SN0 SN023 SN023 +SN024 SN0 SN0 SN0 SN024 SN024 +SN025 SN0 SN0 SN0 SN025 SN025 +SN026 SN0 SN0 SN0 SN026 SN026 +SN027 SN0 SN0 SN0 SN027 SN027 +SN028 SN0 SN0 SN0 SN028 SN028 +SN029 SN0 SN0 SN0 SN029 SN029 +SN03 SN0 SN0 SN0 SN03 SN03 +SN030 SN0 SN0 SN0 SN030 SN030 +SN031 SN0 SN0 SN0 SN031 SN031 +SN032 SN0 SN0 SN032 SN032 SN032 +SN033 SN0 SN0 SN033 SN033 SN033 +SN034 SN0 SN0 SN034 SN034 SN034 +SN035 SN0 SN0 SN035 SN035 SN035 +SN036 SN0 SN0 SN036 SN036 SN036 +SN037 SN0 SN0 SN037 SN037 SN037 +SN038 SN0 SN0 SN038 SN038 SN038 +SN039 SN0 SN0 SN039 SN039 SN039 +SN04 SN0 SN0 SN0 SN04 SN04 +SN040 SN0 SN0 SN040 SN040 SN040 +SN041 SN0 SN0 SN041 SN041 SN041 +SN042 SN0 SN0 SN042 SN042 SN042 +SN043 SN0 SN0 SN043 SN043 SN043 +SN044 SN0 SN0 SN044 SN044 SN044 +SN045 SN0 SN0 SN045 SN045 SN045 +SN046 SN0 SN0 SN046 SN046 SN046 +SN047 SN0 SN0 SN047 SN047 SN047 +SN048 SN0 SN0 SN048 SN048 SN048 +SN049 SN0 SN0 SN049 SN049 SN049 +SN05 SN0 SN0 SN0 SN05 SN05 +SN050 SN0 SN0 SN050 SN050 SN050 +SN051 SN0 SN0 SN051 SN051 SN051 +SN052 SN0 SN0 SN052 SN052 SN052 +SN053 SN0 SN0 SN053 SN053 SN053 +SN054 SN0 SN0 SN054 SN054 SN054 +SN055 SN0 SN0 SN055 SN055 SN055 +SN056 SN0 SN0 SN056 SN056 SN056 +SN057 SN0 SN0 SN057 SN057 SN057 +SN058 SN0 SN0 SN058 SN058 SN058 +SN059 SN0 SN0 SN059 SN059 SN059 +SN06 SN0 SN0 SN0 SN06 SN06 +SN060 SN0 SN0 SN060 SN060 SN060 +SN061 SN0 SN0 SN061 SN061 SN061 +SN062 SN0 SN0 SN062 SN062 SN062 +SN063 SN0 SN0 SN063 SN063 SN063 +SN064 SN0 SN0 SN064 SN064 SN064 +SN065 SN0 SN0 SN065 SN065 SN065 +SN066 SN0 SN0 SN066 SN066 SN066 +SN067 SN0 SN0 SN067 SN067 SN067 +SN068 SN0 SN0 SN068 SN068 SN068 +SN069 SN0 SN0 SN069 SN069 SN069 +SN07 SN0 SN0 SN0 SN07 SN07 +SN070 SN0 SN0 SN070 SN070 SN070 +SN071 SN0 SN0 SN071 SN071 SN071 +SN072 SN0 SN0 SN072 SN072 SN072 +SN073 SN0 SN0 SN073 SN073 SN073 +SN074 SN0 SN0 SN074 SN074 SN074 +SN08 SN0 SN0 SN0 SN08 SN08 +SN09 SN0 SN0 SN0 SN09 SN09 + +ITEM END + +# Bond parameters + +ITEM BOND + +# type1 type2 k l0 + +C1 C1 1250 0.47 +C1 Na 1250 0.47 +N0 N0 1250 0.38 +N0 Nda 1250 0.5 +Na Na 1250 0.37 +Na Qa 1250 0.47 +Nda Qd 1250 0.5 +P5 Qa 1250 0.47 +P5 SN0 17000 0.33 +SCY STY 8000 0.27 +SN0 SN0 17000 0.33 +STY STY 20000 0.27 + +ITEM END + +# Angle parameters + +ITEM ANGLE + +# type1 type2 type3 k theta0 + +C1 C1 C1 25 180 +C1 C1 Na 25 180 +C1 Na Qa 25 180 +N0 N0 Nda 150 120 +N0 Nda N0 150 180 +N0 Nda Qd 150 180 +Na Na Qa 25 120 +Nda N0 Nda 150 120 +P5 SN032 SN033 85 130 +SCY STY SCY 550 52 +SCY STY STY 100 136 +SN0 SN0 SN0 50 130 +SN0 SN0 SN074 85 130 +SN0 SN074 SN073 85 130 +SN032 SN033 SN034 85 130 +SN033 SN034 SN035 85 130 +SN034 SN035 SN036 85 130 +SN035 SN036 SN037 85 130 +SN036 SN037 SN038 85 130 +SN037 SN038 SN039 85 130 +SN038 SN039 SN040 85 130 +SN039 SN040 SN041 85 130 +SN040 SN041 SN042 85 130 +SN041 SN042 SN043 85 130 +SN042 SN043 SN044 85 130 +SN043 SN044 SN045 85 130 +SN044 SN045 SN046 85 130 +SN045 SN046 SN047 85 130 +SN046 SN047 SN048 85 130 +SN047 SN048 SN049 85 130 +SN048 SN049 SN050 85 130 +SN049 SN050 SN051 85 130 +SN050 SN051 SN052 85 130 +SN051 SN052 SN053 85 130 +SN052 SN053 SN054 85 130 +SN053 SN054 SN055 85 130 +SN054 SN055 SN056 85 130 +SN055 SN056 SN057 85 130 +SN056 SN057 SN058 85 130 +SN057 SN058 SN059 85 130 +SN058 SN059 SN060 85 130 +SN059 SN060 SN061 85 130 +SN060 SN061 SN062 85 130 +SN061 SN062 SN063 85 130 +SN062 SN063 SN064 85 130 +SN063 SN064 SN065 85 130 +SN064 SN065 SN066 85 130 +SN065 SN066 SN067 85 130 +SN066 SN067 SN068 85 130 +SN067 SN068 SN069 85 130 +SN068 SN069 SN070 85 130 +SN069 SN070 SN071 85 130 +SN070 SN071 SN072 85 130 +SN071 SN072 SN073 85 130 +SN072 SN073 SN074 85 130 +STY SCY STY 25 120 + +ITEM END + +# Torsion parameters + +ITEM TORSION + +# type1 type2 type3 type4 k n delta ... + +SN0 SN0 SN0 SN0 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN0 SN0 SN0 SN031 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN0 SN0 SN01 SN02 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN0 SN0 SN031 SN030 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN0 SN0 SN074 SN073 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN0 SN01 SN02 SN03 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN0 SN031 SN030 SN029 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN0 SN074 SN073 SN072 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN01 SN02 SN03 SN04 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN010 SN011 SN012 SN013 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN010 SN09 SN08 SN07 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN011 SN010 SN09 SN08 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN011 SN012 SN013 SN014 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN012 SN011 SN010 SN09 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN012 SN013 SN014 SN015 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN013 SN014 SN015 SN016 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN014 SN015 SN016 SN017 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN015 SN016 SN017 SN018 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN016 SN017 SN018 SN019 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN017 SN018 SN019 SN020 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN018 SN019 SN020 SN021 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN019 SN020 SN021 SN022 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN02 SN03 SN04 SN05 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN020 SN021 SN022 SN023 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN021 SN022 SN023 SN024 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN022 SN023 SN024 SN025 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN023 SN024 SN025 SN026 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN024 SN025 SN026 SN027 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN025 SN026 SN027 SN028 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN026 SN027 SN028 SN029 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN027 SN028 SN029 SN030 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN028 SN029 SN030 SN031 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN03 SN04 SN05 SN06 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN032 SN033 SN034 SN035 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN033 SN034 SN035 SN036 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN034 SN035 SN036 SN037 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN035 SN036 SN037 SN038 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN036 SN037 SN038 SN039 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN037 SN038 SN039 SN040 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN038 SN039 SN040 SN041 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN039 SN040 SN041 SN042 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN04 SN05 SN06 SN07 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN040 SN041 SN042 SN043 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN041 SN042 SN043 SN044 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN042 SN043 SN044 SN045 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN043 SN044 SN045 SN046 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN044 SN045 SN046 SN047 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN045 SN046 SN047 SN048 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN046 SN047 SN048 SN049 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN047 SN048 SN049 SN050 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN048 SN049 SN050 SN051 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN049 SN050 SN051 SN052 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN05 SN06 SN07 SN08 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN050 SN051 SN052 SN053 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN051 SN052 SN053 SN054 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN052 SN053 SN054 SN055 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN053 SN054 SN055 SN056 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN054 SN055 SN056 SN057 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN055 SN056 SN057 SN058 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN056 SN057 SN058 SN059 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN057 SN058 SN059 SN060 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN058 SN059 SN060 SN061 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN059 SN060 SN061 SN062 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN06 SN07 SN08 SN09 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN060 SN061 SN062 SN063 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN061 SN062 SN063 SN064 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN062 SN063 SN064 SN065 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN063 SN064 SN065 SN066 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN064 SN065 SN066 SN067 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN065 SN066 SN067 SN068 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN066 SN067 SN068 SN069 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN067 SN068 SN069 SN070 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN068 SN069 SN070 SN071 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN069 SN070 SN071 SN072 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN070 SN071 SN072 SN073 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 +SN071 SN072 SN073 SN074 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 + +ITEM END + +# Templates + +ITEM TEMPLATES + +# name smiles + +DEN [N0]([N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1] +PEL [P5]([Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1])[SN032][SN033][SN034][SN035][SN036][SN037][SN038][SN039][SN040][SN041][SN042][SN043][SN044][SN045][SN046][SN047][SN048][SN049][SN050][SN051][SN052][SN053][SN054][SN055][SN056][SN057][SN058][SN059][SN060][SN061][SN062][SN063][SN064][SN065][SN066][SN067][SN068][SN069][SN070][SN071][SN072][SN073][SN074][SN0][SN0] +PEO [SN0][SN0][SN01][SN02][SN03][SN04][SN05][SN06][SN07][SN08][SN09][SN010][SN011][SN012][SN013][SN014][SN015][SN016][SN017][SN018][SN019][SN020][SN021][SN022][SN023][SN024][SN025][SN026][SN027][SN028][SN029][SN030][SN031][SN0][SN0][SN0][SN0] +PS100 [SCY]([STY]2[STY][STY]2)[STY]1([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY][STY]([SCY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY])[STY][STY]1 + +ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/martini/sugars.prm b/tools/moltemplate/moltemplate/force_fields/martini/sugars.prm new file mode 100644 index 0000000000..a58b9ccd61 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini/sugars.prm @@ -0,0 +1,394 @@ +# +# Martini interaction parameters using martini.30651.tmp +# converted by martini.pl v1.2, February 10, 2014 by Pieter J. in 't Veld +# to be used in conjuction with EMC v9.3.7 or higher +# + +# Force field definition + +ITEM DEFINE + +FFNAME MARTINI +FFTYPE COARSE +VERSION 2011 +CREATED Feb 2014 +LENGTH NANOMETER +ENERGY KJ/MOL +DENSITY G/CC +MIX NONE +NBONDED 1 +INNER 0.9 +CUTOFF 1.2 +PAIR14 OFF +ANGLE WARN +TORSION IGNORE + +ITEM END + +# Masses + +ITEM MASS + +# type mass element ncons charge comment + +P11 60.0528 P1 2 0 polar +P12 60.0528 P1 2 0 polar +P13 60.0528 P1 2 0 polar +P14 59.0448 P1 2 0 polar +P15 44.0534 P1 2 0 polar +P16 43.0454 P1 2 0 polar +P21 60.0528 P2 2 0 polar +P210 75.0442 P2 2 0 polar +P211 60.0528 P2 2 0 polar +P212 59.0448 P2 2 0 polar +P213 43.0454 P2 2 0 polar +P214 75.0442 P2 2 0 polar +P215 44.0534 P2 2 0 polar +P216 75.0442 P2 2 0 polar +P217 58.0368 P2 2 0 polar +P218 58.0368 P2 2 0 polar +P219 58.0368 P2 2 0 polar +P22 59.0448 P2 2 0 polar +P220 58.0368 P2 2 0 polar +P221 58.0368 P2 2 0 polar +P222 59.0448 P2 2 0 polar +P223 60.0528 P2 2 0 polar +P224 43.0454 P2 2 0 polar +P225 60.0528 P2 2 0 polar +P226 43.0454 P2 2 0 polar +P227 60.0528 P2 2 0 polar +P228 43.0454 P2 2 0 polar +P23 43.0454 P2 2 0 polar +P24 75.0442 P2 2 0 polar +P25 58.0368 P2 2 0 polar +P26 59.1168 P2 2 0 polar +P27 75.0442 P2 2 0 polar +P28 75.0442 P2 2 0 polar +P29 59.1168 P2 2 0 polar +P31 60.0528 P3 2 0 polar +P41 60.0528 P4 2 0 polar +P42 60.0528 P4 2 0 polar +P43 43.0454 P4 2 0 polar + +ITEM END + +# Typing equivalences + +ITEM EQUIVALENCE + +# type pair bond angle torsion improper + +P11 P1 P11 P11 P11 P11 +P12 P1 P12 P12 P12 P12 +P13 P1 P13 P13 P13 P13 +P14 P1 P14 P14 P14 P14 +P15 P1 P15 P15 P15 P15 +P16 P1 P16 P16 P16 P16 +P21 P2 P21 P21 P21 P21 +P210 P2 P210 P210 P210 P210 +P211 P2 P211 P211 P211 P211 +P212 P2 P212 P212 P212 P212 +P213 P2 P213 P213 P213 P213 +P214 P2 P214 P214 P214 P214 +P215 P2 P215 P215 P215 P215 +P216 P2 P216 P216 P216 P216 +P217 P2 P217 P217 P217 P217 +P218 P2 P218 P218 P218 P218 +P219 P2 P219 P219 P219 P219 +P22 P2 P22 P22 P22 P22 +P220 P2 P220 P220 P220 P220 +P221 P2 P221 P221 P221 P221 +P222 P2 P222 P222 P222 P222 +P223 P2 P223 P223 P223 P223 +P224 P2 P224 P224 P224 P224 +P225 P2 P225 P225 P225 P225 +P226 P2 P226 P226 P226 P226 +P227 P2 P227 P227 P227 P227 +P228 P2 P228 P228 P228 P228 +P23 P2 P23 P23 P23 P23 +P24 P2 P24 P24 P24 P24 +P25 P2 P25 P25 P25 P25 +P26 P2 P26 P26 P26 P26 +P27 P2 P27 P27 P27 P27 +P28 P2 P28 P28 P28 P28 +P29 P2 P29 P29 P29 P29 +P31 P3 P31 P31 P31 P31 +P41 P4 P41 P41 P41 P41 +P42 P4 P42 P42 P42 P42 +P43 P4 P43 P43 P43 P43 + +ITEM END + +# Bond parameters + +ITEM BOND + +# type1 type2 k l0 + +P12 P31 10000 0.309 +P12 P41 35000 0.375 +P12 P42 35000 0.331 +P13 P13 30000 0.293 +P13 P21 30000 0.429 +P13 P212 30000 0.329 +P13 P213 30000 0.372 +P13 P22 30000 0.222 +P13 P222 30000 0.376 +P13 P223 30000 0.22 +P13 P224 30000 0.376 +P13 P225 30000 0.22 +P13 P226 30000 0.376 +P13 P227 30000 0.22 +P13 P228 30000 0.376 +P13 P23 30000 0.239 +P13 P42 35000 0.303 +P13 P43 30000 0.372 +P14 P21 30000 0.222 +P15 P210 30000 0.222 +P15 P214 30000 0.222 +P15 P215 30000 0.231 +P15 P216 30000 0.246 +P15 P217 30000 0.281 +P15 P218 30000 0.246 +P15 P219 30000 0.281 +P15 P220 30000 0.246 +P15 P221 30000 0.281 +P15 P222 30000 0.246 +P15 P24 30000 0.242 +P15 P25 30000 0.234 +P15 P26 30000 0.394 +P15 P27 30000 0.222 +P15 P28 30000 0.222 +P15 P29 30000 0.399 +P16 P211 30000 0.424 +P21 P42 30000 0.247 +P210 P211 30000 0.413 +P210 P42 30000 0.247 +P211 P42 30000 0.294 +P212 P213 30000 0.356 +P212 P42 30000 0.376 +P213 P42 30000 0.276 +P214 P215 30000 0.512 +P214 P42 30000 0.246 +P215 P42 30000 0.22 +P216 P217 30000 0.561 +P216 P42 30000 0.222 +P217 P218 30000 0.561 +P217 P42 30000 0.239 +P218 P219 30000 0.561 +P218 P42 30000 0.222 +P219 P220 30000 0.561 +P219 P42 30000 0.239 +P22 P23 30000 0.561 +P22 P42 30000 0.246 +P220 P221 30000 0.561 +P220 P42 30000 0.222 +P221 P222 30000 0.561 +P221 P42 30000 0.239 +P222 P223 30000 0.356 +P222 P41 30000 0.329 +P222 P42 30000 0.222 +P223 P224 30000 0.356 +P223 P41 30000 0.276 +P224 P225 30000 0.356 +P224 P41 30000 0.329 +P225 P226 30000 0.356 +P225 P41 30000 0.276 +P226 P227 30000 0.356 +P226 P41 30000 0.329 +P227 P228 30000 0.356 +P227 P41 30000 0.276 +P228 P41 30000 0.329 +P23 P42 30000 0.281 +P24 P25 30000 0.518 +P24 P42 30000 0.284 +P25 P42 30000 0.278 +P26 P27 30000 0.47 +P26 P42 30000 0.358 +P27 P42 30000 0.247 +P28 P29 30000 0.432 +P28 P42 30000 0.247 +P29 P42 30000 0.384 +P31 P42 50000 0.42 +P41 P42 50000 0.322 + +ITEM END + +# Angle parameters + +ITEM ANGLE + +# type1 type2 type3 k theta0 + +P13 P13 P21 50 20 +P13 P21 P14 10 130 +P13 P21 P42 150 110 +P13 P212 P213 80 54 +P13 P213 P212 800 67 +P13 P22 P23 50 150 +P13 P222 P223 200 124 +P13 P223 P222 800 67 +P13 P223 P224 200 124 +P13 P224 P223 800 67 +P13 P224 P225 200 124 +P13 P225 P224 800 67 +P13 P225 P226 200 124 +P13 P226 P225 800 67 +P13 P226 P227 200 124 +P13 P227 P226 800 67 +P13 P227 P228 200 124 +P13 P228 P227 800 67 +P13 P23 P22 100 70 +P15 P210 P211 5 87 +P15 P214 P215 100 150 +P15 P215 P214 80 120 +P15 P216 P217 50 140 +P15 P217 P216 25 50 +P15 P217 P218 50 140 +P15 P218 P217 25 50 +P15 P218 P219 50 140 +P15 P219 P218 25 50 +P15 P219 P220 50 140 +P15 P220 P219 25 50 +P15 P220 P221 50 140 +P15 P221 P220 25 50 +P15 P221 P222 50 140 +P15 P222 P221 25 50 +P15 P24 P25 50 126 +P15 P25 P24 100 60 +P15 P26 P27 200 120 +P15 P27 P26 50 127 +P15 P28 P29 20 90 +P15 P29 P28 300 125 +P16 P211 P210 250 96 +P21 P13 P43 150 85 +P210 P211 P42 250 50 +P211 P210 P42 125 130 +P212 P213 P42 500 44 +P213 P212 P42 200 124 +P214 P215 P42 180 65 +P215 P214 P42 250 95 +P216 P217 P218 100 154 +P216 P217 P42 100 70 +P217 P216 P42 50 150 +P217 P218 P219 100 154 +P217 P218 P42 100 70 +P218 P217 P42 50 150 +P218 P219 P220 100 154 +P218 P219 P42 100 70 +P219 P218 P42 50 150 +P219 P220 P221 100 154 +P219 P220 P42 100 70 +P22 P23 P42 25 50 +P220 P219 P42 50 150 +P220 P221 P222 100 154 +P220 P221 P42 100 70 +P221 P220 P42 50 150 +P221 P222 P42 100 70 +P222 P221 P42 50 150 +P222 P223 P224 500 136 +P222 P223 P41 500 44 +P223 P222 P41 80 54 +P223 P224 P225 500 136 +P223 P224 P41 500 44 +P224 P223 P41 80 54 +P224 P225 P226 500 136 +P224 P225 P41 500 44 +P225 P224 P41 80 54 +P225 P226 P227 500 136 +P225 P226 P41 500 44 +P226 P225 P41 80 54 +P226 P227 P228 500 136 +P226 P227 P41 500 44 +P227 P226 P41 80 54 +P227 P228 P41 500 44 +P228 P227 P41 80 54 +P23 P22 P42 50 140 +P24 P25 P42 25 65 +P25 P24 P42 50 120 +P26 P27 P42 200 81 +P27 P26 P42 400 75 +P28 P29 P42 350 90 +P29 P28 P42 200 125 + +ITEM END + +# Torsion parameters + +ITEM TORSION + +# type1 type2 type3 type4 k n delta ... + +P13 P13 P21 P14 25 1 130 +P13 P13 P21 P42 20 1 290 +P13 P212 P213 P13 5 1 55 +P13 P212 P213 P42 15 1 20 +P13 P22 P23 P13 8 1 110 +P13 P22 P23 P42 5 1 340 +P13 P223 P224 P41 5 1 42 +P13 P224 P223 P41 5 1 55 +P13 P225 P226 P41 5 1 42 +P13 P226 P225 P41 5 1 55 +P13 P227 P228 P41 5 1 42 +P13 P228 P227 P41 5 1 55 +P13 P23 P22 P42 5 1 280 +P14 P21 P13 P43 2 1 80 +P15 P210 P211 P16 15 1 338 +P15 P210 P211 P42 15 1 345 +P15 P214 P215 P15 8 1 280 +P15 P214 P215 P42 5 1 123 +P15 P215 P214 P42 20 1 320 +P15 P216 P217 P42 5 1 280 +P15 P217 P216 P42 5 1 340 +P15 P217 P218 P42 5 1 280 +P15 P218 P217 P42 5 1 340 +P15 P218 P219 P42 5 1 280 +P15 P219 P218 P42 5 1 340 +P15 P219 P220 P42 5 1 280 +P15 P220 P219 P42 5 1 340 +P15 P220 P221 P42 5 1 280 +P15 P221 P220 P42 5 1 340 +P15 P222 P221 P42 5 1 340 +P15 P24 P25 P15 8 1 30 +P15 P24 P25 P42 5 1 210 +P15 P25 P24 P42 5 1 210 +P15 P26 P27 P15 10 1 110 +P15 P27 P26 P42 8 1 165 +P15 P28 P29 P15 10 1 55 +P15 P28 P29 P42 8 1 40 +P41 P223 P224 P41 15 1 20 +P41 P225 P226 P41 15 1 20 +P41 P227 P228 P41 15 1 20 +P42 P210 P211 P42 1 1 160 +P42 P212 P213 P42 5 1 42 +P42 P216 P217 P42 8 1 110 +P42 P217 P218 P42 8 1 110 +P42 P218 P219 P42 8 1 110 +P42 P219 P220 P42 8 1 110 +P42 P220 P221 P42 8 1 110 +P42 P221 P222 P42 8 1 110 +P42 P26 P27 P42 30 1 5 +P42 P28 P29 P42 5 1 225 + +ITEM END + +# Templates + +ITEM TEMPLATES + +# name smiles + +CELL [P15][P24]([P42])[P25]([P15])[P42] +FRUC [P13]1[P31][P42]1 +GLUC [P12]1[P41][P42]1 +KOJI [P15][P27]([P42])[P26]([P42])[P15] +LAMI [P13][P212]([P42])[P213]([P42])[P13] +Laminaraheptabiose [P222]([P41])([P13])[P223]([P41])([P13])[P224]([P41])([P13])[P225]([P41])([P13])[P226]([P41])([P13])[P227]([P41])([P13])[P228]([P41])[P13] +MALT [P13][P22]([P42])[P23]([P13])[P42] +Maltoheptaose [P216]([P42])([P15])[P217]([P42])([P15])[P218]([P42])([P15])[P219]([P42])([P15])[P220]([P42])([P15])[P221]([P42])([P15])[P222]([P42])[P15] +NIGE [P15][P210]([P42])[P211]([P42])[P16] +SOPH [P15][P28]([P42])[P29]([P42])[P15] +SUCR [P14][P21]([P42])[P13]([P13])[P43] +TREH [P15][P214]([P42])[P215]([P15])[P42] + +ITEM END diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt new file mode 100644 index 0000000000..92b2628df5 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt @@ -0,0 +1,9018 @@ +# This file contains OPLSAA parameters and rules for creating +# angle, dihedral, and improper interactions according to OPLSAA conventions. +# These parameters are taken from those distributed with BOSS Version 4.8. +# +# USAGE: You can create molecules using this force-field this way: +# +# MyMolecule 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:H11 $mol @atom:89 0.00 -1.234217 -0.854458 0.000000 +# : : : : : : +# } +# } +# +# Responsibility for choosing the atom types (eg "@atom:88", "@atom:89") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "In Charges" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + + + + +OPLSAA { + + # Below we will use lammps "set" command to assign atom charges + # by atom type. http://lammps.sandia.gov/doc/set.html + + write_once("In Charges") { + set type @atom:1 charge -0.22 # "Fluoride -CH2-F (UA)" + set type @atom:2 charge 0.22 # "Fluoride -CH2-F (UA)" + set type @atom:3 charge 0.55 # "Acetic Acid -COOH (UA)" + set type @atom:4 charge -0.5 # "Acetic Acid >C=O (UA)" + set type @atom:5 charge -0.58 # "Acetic Acid -OH (UA)" + set type @atom:6 charge 0.08 # "Acetic Acid CH3- (UA)" + set type @atom:7 charge 0.45 # "Acetic Acid -OH (UA)" + set type @atom:8 charge 0.0 # "Methane CH4 (UA)" + set type @atom:9 charge 0.0 # "Ethane CH3- (UA)" + set type @atom:10 charge 0.0 # "N-Alkane CH3- (UA)" + set type @atom:11 charge 0.0 # "Isobutane CH3- (UA)" + set type @atom:12 charge 0.0 # "Neopentane CH3- (UA)" + set type @atom:13 charge 0.0 # "Alkanes -CH2- (UA)" + set type @atom:14 charge 0.0 # "1-Alkene CH2= (UA)" + set type @atom:15 charge 0.0 # "Isobutane CH (UA)" + set type @atom:16 charge 0.0 # "2-Alkene -CH= (UA)" + set type @atom:17 charge 0.0 # "Aromatic CH (UA)" + set type @atom:18 charge 0.0 # "Neopentane C (UA)" + set type @atom:19 charge 0.0 # "Isobutene >C= (UA)" + set type @atom:20 charge -0.7 # "Alcohol OH (UA)" + set type @atom:21 charge 0.435 # "Alcohol OH (UA)" + set type @atom:22 charge 0.265 # "Methanol CH3- (UA)" + set type @atom:23 charge 0.265 # "Ethanol -CH2OH (UA)" + set type @atom:24 charge -0.47 # "Hydrogen Sulfide H2S" + set type @atom:25 charge -0.45 # "Alkyl Sulfide RSH (UA)" + set type @atom:26 charge -0.47 # "Thioether RSR (UA)" + set type @atom:27 charge -0.3 # "Disulfide RSSR (UA)" + set type @atom:28 charge 0.235 # "Hydrogen Sulfide H2S" + set type @atom:29 charge 0.27 # "Alkyl Sulfide RSH (UA)" + set type @atom:30 charge 0.18 # "Methyl Sulfide CH3 (UA)" + set type @atom:31 charge 0.18 # "Alkyl Sulfide CH2 (UA)" + set type @atom:32 charge 0.235 # "Thioether CH3 (UA)" + set type @atom:33 charge 0.235 # "Thioether CH2 (UA)" + set type @atom:34 charge 0.3 # "Disulfide CH3 (UA)" + set type @atom:35 charge 0.3 # "Disulfide CH2 (UA)" + set type @atom:36 charge -0.43 # "Acetonitrile -CN (UA)" + set type @atom:37 charge 0.28 # "Acetonitrile -CN (UA)" + set type @atom:38 charge 0.15 # "Acetonitrile CH3 (UA)" + set type @atom:39 charge 0.265 # "Isopropanol >CHOH (UA)" + set type @atom:40 charge 0.265 # "t-Butanol COH (UA)" + set type @atom:41 charge -0.5 # "Ether ROR (UA)" + set type @atom:42 charge 0.25 # "Ether CH3-OR (UA)" + set type @atom:43 charge 0.25 # "Ether -CH2-OR (UA)" + set type @atom:44 charge 0.5 # "Methylene Chloride (UA)" + set type @atom:45 charge -0.25 # "Methylene Chloride (UA)" + set type @atom:46 charge 0.42 # "Chloroform CHCl3 (UA)" + set type @atom:47 charge -0.14 # "Chloroform CHCl3 (UA)" + set type @atom:48 charge 0.248 # "Carbon Tetrachloride" + set type @atom:49 charge -0.062 # "Carbon Tetrachloride" + set type @atom:50 charge 0.139 # "DMSO >S=O (UA)" + set type @atom:51 charge -0.459 # "DMSO >S=O (UA)" + set type @atom:52 charge 0.16 # "DMSO CH3- (UA)" + set type @atom:53 charge -0.5 # "DMF C=O (UA)" + set type @atom:54 charge -0.57 # "DMF CON< (UA)" + set type @atom:55 charge 0.5 # "DMF C=O (UA)" + set type @atom:56 charge 0.285 # "DMF CH3- (UA)" + set type @atom:57 charge 0.0 # "Dummy Atom" + set type @atom:58 charge 0.0 # "Helium Atom" + set type @atom:59 charge 0.0 # "Neon Atom" + set type @atom:60 charge 0.0 # "Argon Atom" + set type @atom:61 charge 0.0 # "Krypton Atom" + set type @atom:62 charge 0.0 # "Xenon Atom" + set type @atom:63 charge -0.834 # "TIP3P Water O" + set type @atom:64 charge 0.417 # "TIP3P Water H" + set type @atom:65 charge 0.0 # "TIP4P Water O" + set type @atom:66 charge 0.52 # "TIP4P Water H" + set type @atom:67 charge -1.04 # "TIP4P Water M" + set type @atom:68 charge -0.822 # "TIP3F Water O" + set type @atom:69 charge 0.411 # "TIP3F Water H" + set type @atom:70 charge 0.0 # "TIP4F Water O" + set type @atom:71 charge 0.511 # "TIP4F Water H" + set type @atom:72 charge -1.022 # "TIP4F Water M" + set type @atom:73 charge 0.0 # "TIP5P Water O" + set type @atom:74 charge 0.241 # "TIP5P Water H" + set type @atom:75 charge -0.241 # "TIP5P Water LP" + set type @atom:76 charge -0.82 # "SPC Water O" + set type @atom:77 charge 0.41 # "SPC Water H" + set type @atom:78 charge -1.02 # "Ammonia NH3" + set type @atom:79 charge 0.34 # "Ammonia NH3" + set type @atom:80 charge -0.18 # "Alkane CH3-" + set type @atom:81 charge -0.12 # "Alkane -CH2-" + set type @atom:82 charge -0.06 # "Alkane >CH-" + set type @atom:83 charge -0.24 # "Methane CH4" + set type @atom:84 charge 0.0 # "Alkane >C<" + set type @atom:85 charge 0.06 # "Alkane H-C" + set type @atom:86 charge 0.0 # "Alkene R2-C=" + set type @atom:87 charge -0.115 # "Alkene RH-C=" + set type @atom:88 charge -0.23 # "Alkene H2-C=" + set type @atom:89 charge 0.115 # "Alkene H-C=" + set type @atom:90 charge -0.115 # "Aromatic C" + set type @atom:91 charge 0.115 # "Aromatic H-C" + set type @atom:92 charge 0.0 # "Naphthalene Fusion C" + set type @atom:93 charge -0.065 # "Ethyl Benzene CH3-" + set type @atom:94 charge -0.005 # "Ethyl Benzene -CH2-" + set type @atom:95 charge -0.115 # "Diene =CH-CH=" + set type @atom:96 charge -0.683 # "Alcohol -OH" + set type @atom:97 charge 0.418 # "Alcohol -OH" + set type @atom:98 charge 0.04 # "Methanol CH3-" + set type @atom:99 charge 0.145 # "Alcohol CH3OH & RCH2OH" + set type @atom:100 charge 0.205 # "Alcohol R2CHOH" + set type @atom:101 charge 0.265 # "Alcohol R3COH" + set type @atom:102 charge 0.1263 # "Trifluoroethanol -CH2-" + set type @atom:103 charge 0.5323 # "Trifluoroethanol CF3-" + set type @atom:104 charge -0.6351 # "Trifluoroethanol -OH" + set type @atom:105 charge 0.4286 # "Trifluoroethanol -OH" + set type @atom:106 charge -0.2057 # "Trifluoroethanol F" + set type @atom:107 charge 0.0825 # "Trifluoroethanol -CH2-" + set type @atom:108 charge 0.15 # "Phenol C-OH" + set type @atom:109 charge -0.585 # "Phenol -OH" + set type @atom:110 charge 0.435 # "Phenol -OH" + set type @atom:111 charge -0.7 # "Diol -OH" + set type @atom:112 charge 0.435 # "Diol -OH" + set type @atom:113 charge -0.73 # "Triol -OH" + set type @atom:114 charge 0.465 # "Triol -OH" + set type @atom:115 charge 0.145 # "Diol & Triol -CH2OH" + set type @atom:116 charge 0.205 # "Diol & Triol -CHROH" + set type @atom:117 charge 0.265 # "Diol & Triol -CR2OH" + set type @atom:118 charge 0.06 # "Diol & Triol H-COH" + set type @atom:119 charge -0.17 # "Diphenyl Ether" + set type @atom:120 charge 0.0 # "Diene =CR-CR=" + set type @atom:121 charge -0.285 # "Anisole -OCH3" + set type @atom:122 charge -0.4 # "Dialkyl Ether -O-" + set type @atom:123 charge 0.11 # "Methyl Ether CH3OR" + set type @atom:124 charge 0.14 # "Ethyl Ether -CH2OR" + set type @atom:125 charge 0.17 # "Isopropyl Ether >CHOR" + set type @atom:126 charge 0.2 # "t-Butyl Ether COR" + set type @atom:127 charge 0.03 # "Alkyl Ether H-COR" + set type @atom:128 charge -0.4 # "Acetal RO-CR2OX" + set type @atom:129 charge -0.7 # "Hemiacetal -OH" + set type @atom:130 charge 0.435 # "Hemiacetal -OH" + set type @atom:131 charge 0.2 # "Acetal RO-CH2-OR" + set type @atom:132 charge 0.1 # "Acetal RO-CH2-OR" + set type @atom:133 charge 0.265 # "Hemiacetal RO-CH2-OH" + set type @atom:134 charge 0.1 # "Hemiacetal RO-CH2-OH" + set type @atom:135 charge 0.3 # "Acetal RO-CHR-OR" + set type @atom:136 charge 0.1 # "Acetal RO-CHR-OR" + set type @atom:137 charge 0.365 # "Hemiacetal RO-CHR-OH" + set type @atom:138 charge 0.1 # "Hemiacetal RO-CHR-OH" + set type @atom:139 charge 0.4 # "Acetal RO-CR2-OR" + set type @atom:140 charge 0.465 # "Hemiacetal RO-CR2-OH" + set type @atom:141 charge 0.085 # "Anisole C-OCH3" + set type @atom:142 charge -0.335 # "Thiol -SH" + set type @atom:143 charge -0.47 # "Hydrogen Sulfide H2S" + set type @atom:144 charge -0.435 # "Sulfide -S-" + set type @atom:145 charge -0.2175 # "Disulfide -S-S-" + set type @atom:146 charge 0.155 # "Thiol -SH" + set type @atom:147 charge 0.235 # "Hydrogen Sulfide H2S" + set type @atom:148 charge 0.06 # "Thiol -CH2-SH" + set type @atom:149 charge 0.12 # "Thiol >CH-SH" + set type @atom:150 charge 0.18 # "Thiol C-SH" + set type @atom:151 charge 0.0375 # "Methyl Sulfide CH3-SR" + set type @atom:152 charge 0.0975 # "Sulfide RCH2-SR" + set type @atom:153 charge 0.1575 # "Sulfide R2CH-SR" + set type @atom:154 charge 0.2175 # "Sulfide R3C-SR" + set type @atom:155 charge 0.0375 # "Disulfide CH3-S-SR" + set type @atom:156 charge 0.0975 # "Disulfide RCH2-S-SR" + set type @atom:157 charge 0.1575 # "Disulfide R2CH-S-SR" + set type @atom:158 charge 0.2175 # "Disulfide R3C-S-SR" + set type @atom:159 charge 0.0 # "Methanethiol CH3-SH" + set type @atom:160 charge 0.2 # "Benzyl Alcohol -CH2OH" + set type @atom:161 charge 0.26 # "Benzyl Alcohol -CHROH" + set type @atom:162 charge 0.32 # "Benzyl Alcohol -CR2OH" + set type @atom:163 charge -0.055 # "Benzyl Alcohol/Nitrile" + set type @atom:164 charge -0.32 # "Thioanisole -SCH3" + set type @atom:165 charge 0.08 # "RCH2-NH2 & GLY CA" + set type @atom:166 charge 0.14 # "RCHR-NH2 & ALA CA" + set type @atom:167 charge 0.2 # "R3C-NH2 & AIB CA" + set type @atom:168 charge -0.12 # "Chloroalkene Cl-CH=" + set type @atom:169 charge 0.005 # "Chloroalkene Cl-CH=" + set type @atom:170 charge 0.1025 # "Thioanisole C-SCH3" + set type @atom:171 charge 0.14 # "Amide -NH-CHR2" + set type @atom:172 charge 0.2 # "Amide -NH-CR3" + set type @atom:173 charge 0.7 # "Benzophenone C=O" + set type @atom:174 charge 0.565 # "Benzaldehyde C=O" + set type @atom:175 charge 0.585 # "Acetophenone C=O" + set type @atom:176 charge 0.615 # "Benzamide C=O" + set type @atom:177 charge 0.5 # "Amide C=O" + set type @atom:178 charge -0.5 # "Amide C=O" + set type @atom:179 charge -0.76 # "Amide -CO-NH2" + set type @atom:180 charge -0.5 # "Amide -CO-NHR" + set type @atom:181 charge -0.14 # "Amide -CO-NR2" + set type @atom:182 charge 0.38 # "Amide -CO-NH2" + set type @atom:183 charge 0.3 # "Amide -CO-NHR" + set type @atom:184 charge 0.02 # "Amide -NH-CH3" + set type @atom:185 charge -0.11 # "Amide -NR-CH3" + set type @atom:186 charge 0.08 # "Amide -NH-CH2R" + set type @atom:187 charge -0.05 # "Amide -NR-CH2R & PRO CD" + set type @atom:188 charge 0.01 # "Amide -NR-CHR2 & PRO CA" + set type @atom:189 charge 0.142 # "Urea C=O" + set type @atom:190 charge -0.39 # "Urea C=O" + set type @atom:191 charge -0.542 # "Urea -NH2" + set type @atom:192 charge 0.333 # "Urea -NH2" + set type @atom:193 charge -0.49 # "Imide -NH-" + set type @atom:194 charge 0.42 # "Imide C=O" + set type @atom:195 charge -0.42 # "Imide C=O" + set type @atom:196 charge 0.37 # "Imide -NH-" + set type @atom:197 charge 0.06 # "Formimide H-C=O" + set type @atom:198 charge -0.12 # "Imide CH3-CONHCO-" + set type @atom:199 charge -0.06 # "Imide -CH2-CONHCO-" + set type @atom:200 charge 0.0 # "Imide >CH-CONHCO-" + set type @atom:201 charge 0.06 # "Imide C-CONHCO-" + set type @atom:202 charge 0.035 # "Benzonitrile C-CN" + set type @atom:203 charge 0.395 # "Benzonitrile -CN" + set type @atom:204 charge -0.43 # "Benzonitrile -CN" + set type @atom:205 charge 0.18 # "Chlorobenzene C-Cl" + set type @atom:206 charge -0.18 # "Chlorobenzene C-Cl" + set type @atom:207 charge -0.385 # "N-Phenylacetamide N" + set type @atom:208 charge 0.085 # "N-Phenylacetamide N-CA" + set type @atom:209 charge 0.52 # "Carboxylic Acid -COOH" + set type @atom:210 charge -0.44 # "Carboxylic Acid C=O" + set type @atom:211 charge -0.53 # "Carboxylic Acid -OH" + set type @atom:212 charge 0.45 # "Carboxylic Acid -COOH" + set type @atom:213 charge 0.7 # "Carboxylate COO-" + set type @atom:214 charge -0.8 # "Carboxylate COO-" + set type @atom:215 charge -0.28 # "Carboxylate CH3-COO-" + set type @atom:216 charge -0.22 # "Carboxylate RCH2-COO-" + set type @atom:217 charge -0.16 # "Carboxylate R2CH-COO-" + set type @atom:218 charge -0.1 # "Carboxylate R3C-COO-" + set type @atom:219 charge 0.45 # "Aldehyde/Acyl Halide C=O" + set type @atom:220 charge -0.45 # "Aldehyde/Acyl Halide C=O" + set type @atom:221 charge 0.0 # "Aldehyde/Formamide H-C=O" + set type @atom:222 charge 0.47 # "Ketone C=O" + set type @atom:223 charge -0.47 # "Ketone C=O" + set type @atom:224 charge 0.06 # "Acyl H-C-COX" + set type @atom:225 charge 0.04 # "C-Terminal ALA CA" + set type @atom:226 charge -0.02 # "C-Terminal GLY CA" + set type @atom:227 charge 0.1 # "C-Terminal AIB CA" + set type @atom:228 charge -0.09 # "C-Terminal PRO CA" + set type @atom:229 charge -0.4 # "Ammonium NH4+" + set type @atom:230 charge -0.3 # "Ammonium RNH3+" + set type @atom:231 charge 0.0 # "Ammonium R4N+" + set type @atom:232 charge 0.35 # "Ammonium NH4+" + set type @atom:233 charge 0.33 # "Ammonium RNH3+" + set type @atom:234 charge 0.13 # "Ammonium CH3-NH3+" + set type @atom:235 charge 0.19 # "CH3NH3+/N-Term GLY CA" + set type @atom:236 charge 0.25 # "RCH2NH3+/N-Term ALA CA" + set type @atom:237 charge 0.31 # "R3C-NH3+/N-Term AIB CA" + set type @atom:238 charge 0.23 # "N-Terminal PRO CA" + set type @atom:239 charge 0.17 # "N-Terminal PRO CD" + set type @atom:240 charge 0.11 # "Ammonium CH3-NH2R+" + set type @atom:241 charge 0.09 # "GLY Zwitterion CA" + set type @atom:242 charge 0.15 # "ALA Zwitterion CA" + set type @atom:243 charge -0.8 # "Guanidinium -NH2" + set type @atom:244 charge 0.46 # "Guanidinium -NH2" + set type @atom:245 charge 0.64 # "Guanidinium C+" + set type @atom:246 charge -0.7 # "Guanidinium -NHR" + set type @atom:247 charge 0.44 # "Guanidinium -NHR" + set type @atom:248 charge 0.2 # "Me Guanidinium CH3-" + set type @atom:249 charge -0.11 # "Et Guanidinium CH3-" + set type @atom:250 charge 0.19 # "Et Guan -CH2- & ARG CD" + set type @atom:251 charge -0.05 # "Pr Guan -CH2- & ARG CG" + set type @atom:252 charge -0.2 # "Ammonium R2NH2+" + set type @atom:253 charge 0.31 # "Ammonium R2NH2+" + set type @atom:254 charge -0.46 # "Diaminopyridine N1" + set type @atom:255 charge 0.36 # "Diaminopyridine C2" + set type @atom:256 charge -0.85 # "Diaminopyridine -NH2" + set type @atom:257 charge 0.37 # "Diaminopyridine -NH2" + set type @atom:258 charge -0.15 # "Diaminopyridine C3" + set type @atom:259 charge 0.1 # "Diaminopyridine H3" + set type @atom:260 charge -0.04 # "Diaminopyridine C4" + set type @atom:261 charge 0.1 # "Diaminopyridine H4" + set type @atom:262 charge -0.6 # "Uracil & Thymine N1" + set type @atom:263 charge 0.5 # "Uracil & Thymine C2" + set type @atom:264 charge -0.51 # "Uracil & Thymine N3" + set type @atom:265 charge 0.45 # "Uracil & Thymine C4" + set type @atom:266 charge -0.07 # "Uracil & Thymine C5" + set type @atom:267 charge 0.08 # "Uracil & Thymine C6" + set type @atom:268 charge 0.41 # "Uracil & Thymine HN1" + set type @atom:269 charge -0.4 # "Uracil & Thymine O2" + set type @atom:270 charge 0.36 # "Uracil & Thymine HN3" + set type @atom:271 charge -0.42 # "Uracil & Thymine O4" + set type @atom:272 charge 0.1 # "Uracil & Thymine HC5" + set type @atom:273 charge 0.1 # "Uracil & Thymine HC6" + set type @atom:274 charge -0.14 # "Thymine CH3-" + set type @atom:275 charge 0.08 # "Thymine CH3-" + set type @atom:276 charge -0.56 # "Cytosine N1" + set type @atom:277 charge 0.55 # "Cytosine C2" + set type @atom:278 charge -0.54 # "Cytosine N3" + set type @atom:279 charge 0.46 # "Cytosine C4" + set type @atom:280 charge -0.06 # "Cytosine C5" + set type @atom:281 charge 0.1 # "Cytosine C6" + set type @atom:282 charge 0.38 # "Cytosine HN1" + set type @atom:283 charge -0.48 # "Cytosine O2" + set type @atom:284 charge -0.79 # "Cytosine NH2-" + set type @atom:285 charge 0.385 # "Cytosine NH2- (N3)" + set type @atom:286 charge 0.355 # "Cytosine NH2- (C5)" + set type @atom:287 charge 0.1 # "Cytosine HC5" + set type @atom:288 charge 0.1 # "Cytosine HC6" + set type @atom:289 charge -0.53 # "Adenine N1" + set type @atom:290 charge 0.22 # "Adenine C2" + set type @atom:291 charge -0.55 # "Adenine N3" + set type @atom:292 charge 0.38 # "Adenine C4" + set type @atom:293 charge 0.15 # "Adenine C5" + set type @atom:294 charge 0.44 # "Adenine C6" + set type @atom:295 charge -0.49 # "Adenine & Guanine N7" + set type @atom:296 charge 0.2 # "Adenine & Guanine C8" + set type @atom:297 charge -0.5 # "Adenine & Guanine N9" + set type @atom:298 charge 0.2 # "Adenine HC2" + set type @atom:299 charge -0.81 # "Adenine NH2-" + set type @atom:300 charge 0.385 # "Adenine NH2- (N1)" + set type @atom:301 charge 0.355 # "Adenine NH2- (C5)" + set type @atom:302 charge 0.2 # "Adenine & Guanine HC8" + set type @atom:303 charge 0.35 # "Adenine & Guanine HN9" + set type @atom:304 charge -0.56 # "Guanine N1" + set type @atom:305 charge 0.46 # "Guanine C2" + set type @atom:306 charge -0.51 # "Guanine N3" + set type @atom:307 charge 0.34 # "Guanine C4" + set type @atom:308 charge 0.12 # "Guanine C5" + set type @atom:309 charge 0.52 # "Guanine C6" + set type @atom:310 charge 0.38 # "Guanine HN1" + set type @atom:311 charge -0.8 # "Guanine NH2-" + set type @atom:312 charge 0.4 # "Guanine NH2-" + set type @atom:313 charge -0.51 # "Guanine O6" + set type @atom:314 charge -0.01 # "9-Me A & 9-Me-G CH3-" + set type @atom:315 charge 0.12 # "9-Me-A & 9-Me-G CH3-" + set type @atom:316 charge -0.01 # "1-Me-U & 1-Me-T CH3-" + set type @atom:317 charge 0.14 # "1-Me-U & 1-Me-T CH3-" + set type @atom:318 charge -0.01 # "1-Me-Cytosine CH3-" + set type @atom:319 charge 0.13 # "1-Me-Cytosine CH3-" + set type @atom:320 charge -0.64 # "CytosineH+ N1" + set type @atom:321 charge 0.65 # "CytosineH+ C2" + set type @atom:322 charge -0.74 # "CytosineH+ N3" + set type @atom:323 charge 0.66 # "CytosineH+ C4" + set type @atom:324 charge -0.06 # "CytosineH+ C5" + set type @atom:325 charge 0.1 # "CytosineH+ C6" + set type @atom:326 charge 0.49 # "CytosineH+ HN1" + set type @atom:327 charge -0.3 # "CytosineH+ O2" + set type @atom:328 charge 0.48 # "CytosineH+ HN3" + set type @atom:329 charge -0.81 # "CytosineH+ NH2-" + set type @atom:330 charge 0.46 # "CytosineH+ NH2- (N3)" + set type @atom:331 charge 0.43 # "CytosineH+ NH2- (C5)" + set type @atom:332 charge 0.14 # "CytosineH+ HC5" + set type @atom:333 charge 0.14 # "CytosineH+ HC6" + set type @atom:334 charge 0.01 # "1-Me-CytosineH+ CH3-" + set type @atom:335 charge 0.16 # "1-Me-CytosineH+ CH3-" + set type @atom:336 charge 0.78 # "DiMePhosphate P (UA)" + set type @atom:337 charge -0.66 # "DiMePhosphate O=P-O (UA)" + set type @atom:338 charge -0.43 # "DiMePhosphate CH3-O (UA)" + set type @atom:339 charge 0.2 # "DiMePhosphate CH3-O (UA)" + set type @atom:340 charge 0.18 # "Trifluorothymine CF3-" + set type @atom:341 charge -0.06 # "Chloroalkene Cl2-C=" + set type @atom:342 charge 0.12 # "Chloroalkene Cl2-C=" + set type @atom:343 charge -1.0 # "Fluoride Ion F-" + set type @atom:344 charge -1.0 # "Chloride Ion Cl-" + set type @atom:345 charge -1.0 # "Bromide Ion Br-" + set type @atom:346 charge -1.0 # "Iodide Ion I-" + set type @atom:347 charge 1.0 # "Ammonium Ion NH4+ (UA)" + set type @atom:348 charge 1.0 # "Lithium Ion Li+" + set type @atom:349 charge 1.0 # "Sodium Ion Na+" + set type @atom:350 charge 1.0 # "Potassium Ion K+" + set type @atom:351 charge 1.0 # "Rubidium Ion Rb+" + set type @atom:352 charge 1.0 # "Cesium Ion Cs+" + set type @atom:353 charge 2.0 # "Magnesium Ion Mg+2" + set type @atom:354 charge 2.0 # "Calcium Ion Ca+2" + set type @atom:355 charge 2.0 # "Strontium Ion Sr+2" + set type @atom:356 charge 2.0 # "Barium Ion Ba+2" + set type @atom:357 charge -0.4 # "Methyl Thiolate CH3S-" + set type @atom:358 charge 0.1 # "Methyl Thiolate CH3S-" + set type @atom:359 charge -0.9 # "Methyl Thiolate CH3S-" + set type @atom:360 charge -0.2 # "Methoxide CH3O-" + set type @atom:361 charge 0.06 # "Methoxide CH3O-" + set type @atom:362 charge -0.98 # "Methoxide CH3O-" + set type @atom:363 charge -1.07 # "Nitrile Anion CNCH2-" + set type @atom:364 charge 0.19 # "Nitrile Anion CNCH2-" + set type @atom:365 charge 0.51 # "Nitrile Anion CNCH2-" + set type @atom:366 charge -0.82 # "Nitrile Anion CNCH2-" + set type @atom:367 charge -0.3 # "Me Amine Anion CH3NH-" + set type @atom:368 charge 0.07 # "Me Amine Anion CH3NH-" + set type @atom:369 charge -1.31 # "Me Amine Anion CH3NH-" + set type @atom:370 charge 0.4 # "Methyl Amine Anion" + set type @atom:371 charge -0.4 # "Ethyl Anion CH3-CH2-" + set type @atom:372 charge 0.08 # "Ethyl Anion CH3-CH2-" + set type @atom:373 charge 0.0 # "Ethyl Anion CH3-CH2-" + set type @atom:374 charge 0.07 # "Ethyl Anion CH3-CH2-" + set type @atom:375 charge -0.98 # "Ethyl Anion CH3-CH2-" + set type @atom:376 charge -1.3 # "Hydroxide Ion OH-" + set type @atom:377 charge 0.3 # "Hydroxide Ion OH-" + set type @atom:378 charge 2.5 # "Uranyl Ion UO2+" + set type @atom:379 charge -0.25 # "Uranyl Ion UO2+" + set type @atom:380 charge -0.865 # "GTP O-(POn)2" + set type @atom:381 charge 1.62 # "DiMe Phosphate P" + set type @atom:382 charge -0.92 # "DiMe Phosphate O=P-O" + set type @atom:383 charge -0.6 # "DiMe Phosphate CH3-O" + set type @atom:384 charge 0.3 # "DiMe Phosphate CH3-O" + set type @atom:385 charge -0.03 # "DiMe Phosphate CH3-O" + set type @atom:386 charge 1.92 # "Me Phosphate P" + set type @atom:387 charge -1.12 # "Me Phosphate O=PO2" + set type @atom:388 charge -0.7 # "Me Phosphate CH3-O" + set type @atom:389 charge 0.44 # "Me Phosphate CH3-O" + set type @atom:390 charge -0.1 # "Me Phosphate CH3-O" + set type @atom:391 charge 1.62 # "Me MePhosphonate P" + set type @atom:392 charge -0.97 # "Me MePhosphonate O=P-O" + set type @atom:393 charge -0.63 # "Me MePhosphonate CH3-O" + set type @atom:394 charge 0.28 # "Me MePhosphonate CH3-O" + set type @atom:395 charge -0.02 # "Me MePhosphonate CH3-O" + set type @atom:396 charge -0.51 # "Me MePhosphonate CH3-P" + set type @atom:397 charge 0.08 # "Me MePhosphonate CH3-P" + set type @atom:398 charge -0.14 # "Bz MePhosphonate Cipso" + set type @atom:399 charge 0.32 # "Bz MePhosphonate CH3-O" + set type @atom:400 charge 0.02 # "Bz MePhosphonate CH3-O" + set type @atom:401 charge -0.04 # "Me BzPhosphonate Cipso" + set type @atom:402 charge -0.47 # "Me BzPhosphonate CH3-P" + set type @atom:403 charge 0.12 # "Me BzPhosphonate CH3-P" + set type @atom:404 charge 0.14 # "Ph Phosphate Cipso" + set type @atom:405 charge 0.24 # "Barbiturate C6(R2)" + set type @atom:406 charge 0.51 # "Ester -COOR" + set type @atom:407 charge -0.43 # "Ester C=O" + set type @atom:408 charge -0.33 # "Ester CO-O-R" + set type @atom:409 charge 0.16 # "Methyl Ester -OCH3" + set type @atom:410 charge 0.03 # "Ester -OCH<" + set type @atom:411 charge 0.635 # "Benzoic Acid -COOH" + set type @atom:412 charge 0.625 # "Aryl Ester -COOR" + set type @atom:413 charge 0.135 # "Phenyl Ester Cipso" + set type @atom:414 charge -0.215 # "Phenyl Ester -OPh" + set type @atom:415 charge 1.48 # "Sulfonamide -SO2N<" + set type @atom:416 charge -0.68 # "Sulfonamide -SO2N<" + set type @atom:417 charge -0.54 # "Sulfonamide CH3-S" + set type @atom:418 charge 0.18 # "Sulfonamide CH3-S" + set type @atom:419 charge -1.0 # "Sulfonamide -SO2NH2" + set type @atom:420 charge 0.44 # "Sulfonamide -SO2NH2" + set type @atom:421 charge -0.8 # "Sulfonamide -SO2NHR" + set type @atom:422 charge 0.41 # "Sulfonamide -SO2NHR" + set type @atom:423 charge 0.18 # "N-Me Sulfonamide CH3-" + set type @atom:424 charge 0.03 # "N-Me Sulfonamide CH3-" + set type @atom:425 charge 0.39 # "Sulfonamide N-CH2-R" + set type @atom:426 charge -0.06 # "Sulfonamide N-CH2-R" + set type @atom:427 charge -0.18 # "N-Et Sulfonamide CH3-" + set type @atom:428 charge 0.06 # "N-Et Sulfonamide CH3-" + set type @atom:429 charge 0.0 # "Aryl Sulfonamide C-SO2N" + set type @atom:430 charge 0.03 # "Aryl Sulfoxide C-S=O" + set type @atom:431 charge 0.19 # "Et Ester -OCH2R" + set type @atom:432 charge 0.22 # "i-Pr Ester -OCHR2" + set type @atom:433 charge 0.25 # "t-Bu Ester -OCR3" + set type @atom:434 charge 1.374 # "Sulfone R-SO2-R" + set type @atom:435 charge -0.687 # "Sulfone R-SO2-R" + set type @atom:436 charge 0.245 # "Alkyl Aryl Sulfoxide" + set type @atom:437 charge 0.13 # "Dialkyl Sulfoxide" + set type @atom:438 charge -0.42 # "Sulfoxide R-SO-R" + set type @atom:439 charge -0.035 # "Sulfoxide CH3-SO-R" + set type @atom:440 charge 0.025 # "Sulfoxide -CH2-SO-R" + set type @atom:441 charge 0.075 # "TRP CG" + set type @atom:442 charge -0.055 # "TRP CD" + set type @atom:443 charge 0.13 # "TRP CE" + set type @atom:444 charge -0.57 # "TRP NE, HID ND & HIE NE" + set type @atom:445 charge 0.42 # "TRP HNE & HID/HIE HN" + set type @atom:446 charge -0.005 # "HIS CB" + set type @atom:447 charge 0.295 # "HID & HIE CE1" + set type @atom:448 charge -0.015 # "HID CD2 & HIE CG" + set type @atom:449 charge 0.015 # "HID CG & HIE CD2" + set type @atom:450 charge 0.385 # "HIP CE1" + set type @atom:451 charge 0.215 # "HIP CG & CD2" + set type @atom:452 charge -0.49 # "HID NE & HIE ND" + set type @atom:453 charge -0.54 # "HIP ND & NE" + set type @atom:454 charge 0.46 # "HIP HND & HNE" + set type @atom:455 charge -0.115 # "TRP CD1" + set type @atom:456 charge 0.055 # "i-Pr Benzene -CHMe2" + set type @atom:457 charge 0.115 # "t-Bu Benzene -CMe3" + set type @atom:458 charge -0.03 # "Vinyl Ether =CH-OR" + set type @atom:459 charge 0.085 # "Vinyl Ether =CR-OR" + set type @atom:460 charge 0.0 # "Biphenyl C1" + set type @atom:461 charge -0.678 # "Pyridine N" + set type @atom:462 charge 0.473 # "Pyridine C1" + set type @atom:463 charge -0.447 # "Pyridine C2" + set type @atom:464 charge 0.227 # "Pyridine C3" + set type @atom:465 charge 0.012 # "Pyridine H1" + set type @atom:466 charge 0.155 # "Pyridine H2" + set type @atom:467 charge 0.065 # "Pyridine H3" + set type @atom:468 charge -0.468 # "Pyrazine N" + set type @atom:469 charge 0.192 # "Pyrazine CH" + set type @atom:470 charge 0.042 # "Pyrazine CH" + set type @atom:471 charge -0.839 # "Pyrimidine N" + set type @atom:472 charge 0.874 # "Pyrimidine C2" + set type @atom:473 charge 0.653 # "Pyrimidine C4" + set type @atom:474 charge -0.689 # "Pyrimidine C5" + set type @atom:475 charge -0.032 # "Pyrimidine HC2" + set type @atom:476 charge 0.011 # "Pyrimidine HC4" + set type @atom:477 charge 0.197 # "Pyrimidine HC5" + set type @atom:478 charge -0.331 # "Pyridazine N" + set type @atom:479 charge 0.378 # "Pyridazine C3" + set type @atom:480 charge -0.16 # "Pyridazine C4" + set type @atom:481 charge -0.009 # "Pyridazine HC3" + set type @atom:482 charge 0.122 # "Pyridazine HC4" + set type @atom:483 charge -0.239 # "Pyrrole N" + set type @atom:484 charge -0.163 # "Pyrrole C2" + set type @atom:485 charge -0.149 # "Pyrrole C3" + set type @atom:486 charge 0.317 # "Pyrrole HN" + set type @atom:487 charge 0.155 # "Pyrrole HC2" + set type @atom:488 charge 0.118 # "Pyrrole HC3" + set type @atom:489 charge -0.059 # "Pyrazole N1" + set type @atom:490 charge -0.491 # "Pyrazole N2" + set type @atom:491 charge 0.246 # "Pyrazole C3" + set type @atom:492 charge -0.32 # "Pyrazole C4" + set type @atom:493 charge -0.034 # "Pyrazole C5" + set type @atom:494 charge 0.301 # "Pyrazole HN1" + set type @atom:495 charge 0.072 # "Pyrazole HC3" + set type @atom:496 charge 0.15 # "Pyrazole HC4" + set type @atom:497 charge 0.135 # "Pyrazole HC5" + set type @atom:498 charge -0.257 # "Imidazole N1" + set type @atom:499 charge 0.275 # "Imidazole C2" + set type @atom:500 charge -0.563 # "Imidazole N3" + set type @atom:501 charge 0.185 # "Imidazole C4" + set type @atom:502 charge -0.286 # "Imidazole C5" + set type @atom:503 charge 0.306 # "Imidazole HN1" + set type @atom:504 charge 0.078 # "Imidazole HC2" + set type @atom:505 charge 0.075 # "Imidazole HC4" + set type @atom:506 charge 0.187 # "Imidazole HC5" + set type @atom:507 charge -0.19 # "Furan O" + set type @atom:508 charge -0.019 # "Furan C2" + set type @atom:509 charge -0.154 # "Furan C3" + set type @atom:510 charge 0.142 # "Furan HC2" + set type @atom:511 charge 0.126 # "Furan HC3" + set type @atom:512 charge -0.257 # "Oxazole O" + set type @atom:513 charge 0.511 # "Oxazole C2" + set type @atom:514 charge -0.59 # "Oxazole N" + set type @atom:515 charge 0.169 # "Oxazole C4" + set type @atom:516 charge -0.148 # "Oxazole C5" + set type @atom:517 charge 0.043 # "Oxazole HC2" + set type @atom:518 charge 0.091 # "Oxazole HC4" + set type @atom:519 charge 0.181 # "Oxazole HC5" + set type @atom:520 charge -0.122 # "Isoxazole O" + set type @atom:521 charge -0.413 # "Isoxazole N" + set type @atom:522 charge 0.405 # "Isoxazole C3" + set type @atom:523 charge -0.455 # "Isoxazole C4" + set type @atom:524 charge 0.25 # "Isoxazole C5" + set type @atom:525 charge 0.053 # "Isoxazole HC3" + set type @atom:526 charge 0.184 # "Isoxazole HC4" + set type @atom:527 charge 0.098 # "Isoxazole HC5" + set type @atom:528 charge -0.5 # "Indole N1" + set type @atom:529 charge 0.001 # "Indole C2" + set type @atom:530 charge -0.39 # "Indole C3" + set type @atom:531 charge -0.27 # "Indole C4" + set type @atom:532 charge -0.127 # "Indole C5" + set type @atom:533 charge -0.108 # "Indole C6" + set type @atom:534 charge -0.258 # "Indole C7" + set type @atom:535 charge 0.22 # "Indole C8" + set type @atom:536 charge 0.225 # "Indole C9" + set type @atom:537 charge 0.376 # "Indole HN1" + set type @atom:538 charge 0.147 # "Indole HC2" + set type @atom:539 charge 0.172 # "Indole HC3" + set type @atom:540 charge 0.155 # "Indole HC4" + set type @atom:541 charge 0.107 # "Indole HC5" + set type @atom:542 charge 0.11 # "Indole HC6" + set type @atom:543 charge 0.14 # "Indole HC7" + set type @atom:544 charge -0.694 # "Quinoline N1" + set type @atom:545 charge 0.425 # "Quinoline C2" + set type @atom:546 charge -0.359 # "Quinoline C3" + set type @atom:547 charge -0.008 # "Quinoline C4" + set type @atom:548 charge -0.197 # "Quinoline C5" + set type @atom:549 charge -0.112 # "Quinoline C6" + set type @atom:550 charge -0.07 # "Quinoline C7" + set type @atom:551 charge -0.307 # "Quinoline C8" + set type @atom:552 charge 0.563 # "Quinoline C9" + set type @atom:553 charge -0.051 # "Quinoline C10" + set type @atom:554 charge 0.028 # "Quinoline HC2" + set type @atom:555 charge 0.146 # "Quinoline HC3" + set type @atom:556 charge 0.119 # "Quinoline HC4" + set type @atom:557 charge 0.133 # "Quinoline HC5" + set type @atom:558 charge 0.113 # "Quinoline HC6" + set type @atom:559 charge 0.114 # "Quinoline HC7" + set type @atom:560 charge 0.157 # "Quinoline HC8" + set type @atom:561 charge -0.76 # "Purine N1" + set type @atom:562 charge 0.679 # "Purine C2" + set type @atom:563 charge -0.788 # "Purine N3" + set type @atom:564 charge 0.736 # "Purine C4" + set type @atom:565 charge 0.038 # "Purine C5" + set type @atom:566 charge 0.343 # "Purine C6" + set type @atom:567 charge -0.642 # "Purine N7" + set type @atom:568 charge 0.452 # "Purine C8" + set type @atom:569 charge -0.682 # "Purine N9" + set type @atom:570 charge 0.024 # "Purine HC2" + set type @atom:571 charge 0.101 # "Purine HC6" + set type @atom:572 charge 0.086 # "Purine HC8" + set type @atom:573 charge 0.413 # "Purine HN9" + set type @atom:574 charge -0.03 # "Thiazole S" + set type @atom:575 charge 0.242 # "Thiazole C2" + set type @atom:576 charge -0.515 # "Thiazole N" + set type @atom:577 charge 0.228 # "Thiazole C4" + set type @atom:578 charge -0.299 # "Thiazole C5" + set type @atom:579 charge 0.101 # "Thiazole HC2" + set type @atom:580 charge 0.068 # "Thiazole HC4" + set type @atom:581 charge 0.205 # "Thiazole HC5" + set type @atom:582 charge -0.951 # "1,3,5-Triazine N" + set type @atom:583 charge 0.965 # "1,3,5-Triazine CH" + set type @atom:584 charge -0.014 # "1,3,5-Triazine CH" + set type @atom:585 charge 0.13 # "Serotonin C5-OH" + set type @atom:586 charge 0.052 # "Serotonin CH2 on C3" + set type @atom:587 charge -0.599 # "1,10-Phenanthroline N" + set type @atom:588 charge 0.392 # "1,10-Phenanthroline C2" + set type @atom:589 charge -0.348 # "1,10-Phenanthroline C3" + set type @atom:590 charge 0.02 # "1,10-Phenanthroline C4" + set type @atom:591 charge -0.042 # "1,10-Phenanthroline C12" + set type @atom:592 charge 0.347 # "1,10-Phenanthroline C11" + set type @atom:593 charge -0.196 # "1,10-Phenanthroline C5" + set type @atom:594 charge 0.032 # "1,10-Phenanthroline HC2" + set type @atom:595 charge 0.146 # "1,10-Phenanthroline HC3" + set type @atom:596 charge 0.108 # "1,10-Phenanthroline HC4" + set type @atom:597 charge 0.14 # "1,10-Phenanthroline HC5" + set type @atom:598 charge 0.122 # "1-Methylimidazole N1" + set type @atom:599 charge 0.166 # "1-Methylimidazole C2" + set type @atom:600 charge -0.58 # "1-Methylimidazole N3" + set type @atom:601 charge 0.173 # "1-Methylimidazole C4" + set type @atom:602 charge -0.395 # "1-Methylimidazole C5" + set type @atom:603 charge -0.199 # "1-Methylimidazole CH3-" + set type @atom:604 charge 0.118 # "1-Methylimidazole HC2" + set type @atom:605 charge 0.093 # "1-Methylimidazole HC4" + set type @atom:606 charge 0.208 # "1-Methylimidazole HC5" + set type @atom:607 charge 0.098 # "1-Methylimidazole CH3-" + set type @atom:608 charge -0.139 # "1-Et Imidazole RCH2-" + set type @atom:609 charge -0.079 # "1-iPr Imidazole R2CH-" + set type @atom:610 charge 0.099 # "1-MeO-Me-Imidazole CH2" + set type @atom:611 charge -0.168 # "2-Me Pyridine CH3" + set type @atom:612 charge -0.108 # "2-Et Pyridine CH2" + set type @atom:613 charge -0.189 # "3-Me Pyridazine CH3" + set type @atom:614 charge -0.129 # "3-Et Pyridazine CH2" + set type @atom:615 charge -0.169 # "4-Me Pyrimidine CH3" + set type @atom:616 charge -0.109 # "4-Et Pyrimidine CH2" + set type @atom:617 charge -0.138 # "2-Me Pyrazine CH3" + set type @atom:618 charge -0.078 # "2-Et Pyrazine CH2" + set type @atom:619 charge -0.025 # "2-Me Pyrrole CH3" + set type @atom:620 charge 0.035 # "2-Et Pyrrole CH2" + set type @atom:621 charge -0.038 # "2-Me Furan CH3" + set type @atom:622 charge 0.022 # "2-Et Furan CH2" + set type @atom:623 charge -0.334 # "6-Mercaptopurine SH" + set type @atom:624 charge 0.255 # "6-Mercaptopurine SH" + set type @atom:625 charge 0.523 # "6-Mercaptopurine C6" + set type @atom:626 charge 0.5 # "Beta-Lactam N-C=O" + set type @atom:627 charge -0.14 # "Beta-Lactam N-C=O" + set type @atom:628 charge 0.2275 # "Penicillin CH-N" + set type @atom:629 charge 0.14 # "Penicillin CH-CO" + set type @atom:630 charge -0.008 # "3-Me Indole CH3" + set type @atom:631 charge 0.588 # "2-Phenyl Pyridine C2" + set type @atom:632 charge -0.103 # "2-Phenyl Pyridine C2'" + set type @atom:633 charge -0.332 # "2-Phenyl Pyridine C3" + set type @atom:634 charge 0.04 # "2-Phenyl Pyridine C3'" + set type @atom:635 charge 0.342 # "2-Phenyl Pyridine C4" + set type @atom:636 charge -0.05 # "2-Phenyl Pyridine C4'" + set type @atom:637 charge -0.205 # "Diphenyl Thioether S" + set type @atom:638 charge 3.0 # "Actinium Ion Ac+3" + set type @atom:639 charge 4.0 # "Thorium Ion Th+4" + set type @atom:640 charge 3.0 # "Americium Ion Am+3" + set type @atom:641 charge 0.619 # "t-Butyl Cation C+" + set type @atom:642 charge -0.395 # "t-Butyl Cation CH3-" + set type @atom:643 charge 0.174 # "t-Butyl Cation CH3-" + set type @atom:644 charge 3.0 # "Lanthanum Ion La+3" + set type @atom:645 charge 3.0 # "Neodymium Ion Nd+3" + set type @atom:646 charge 3.0 # "Europium Ion Eu+3" + set type @atom:647 charge 3.0 # "Gadolinium Ion Gd+3" + set type @atom:648 charge 3.0 # "Ytterbium Ion Yb+3" + set type @atom:649 charge -0.344 # "Cl..CH3..Cl- Sn2 TS" + set type @atom:650 charge -0.628 # "Cl..CH3..Cl- Sn2 TS" + set type @atom:651 charge 0.2 # "Cl..CH3..Cl- Sn2 TS" + set type @atom:652 charge -0.12 # "Cyclopropane -CH2-" + set type @atom:653 charge -0.06 # "Cyclopropane -CHR-" + set type @atom:654 charge 0.0 # "Cyclopropane -CR2-" + set type @atom:655 charge -0.23 # "Cyclopentadienyl Anion" + set type @atom:656 charge 0.03 # "Cyclopentadienyl Anion" + set type @atom:657 charge -0.099 # "Cyclopentadienyl Radical" + set type @atom:658 charge 0.099 # "Cyclopentadienyl Radical" + set type @atom:659 charge 0.22 # "Fluorobenzene CF" + set type @atom:660 charge -0.22 # "Fluorobenzene CF" + set type @atom:661 charge 0.13 # "Hexafluorobenzene CF" + set type @atom:662 charge -0.13 # "Hexafluorobenzene CF" + set type @atom:663 charge -0.22 # "Bromide -CH2-Br (UA)" + set type @atom:664 charge 0.22 # "Bromide -CH2-Br (UA)" + set type @atom:665 charge 0.15 # "TrifluoroMeBenzene C-CF3" + set type @atom:666 charge 0.45 # "TrifluoroMeBenzene CF3-" + set type @atom:667 charge -0.2 # "TrifluoroMeBenzene CF3-" + set type @atom:668 charge 0.2 # "Difluorobenzene CF" + set type @atom:669 charge -0.2 # "Difluorobenzene CF" + set type @atom:670 charge 0.2 # "Bromobenzene CBr" + set type @atom:671 charge -0.2 # "Bromobenzene CBr" + set type @atom:672 charge 0.1 # "Iodobenzene CI" + set type @atom:673 charge -0.1 # "Iodobenzene CI" + set type @atom:674 charge 0.055 # "cProp/cBut Benzene C-Ar" + set type @atom:675 charge -0.22 # "Thiophenol SH" + set type @atom:676 charge 0.065 # "Thiophenol C-SH" + set type @atom:677 charge 0.013 # "Benzamidine CG" + set type @atom:678 charge -0.106 # "Benzamidine CD" + set type @atom:679 charge -0.09 # "Benzamidine CE" + set type @atom:680 charge -0.119 # "Benzamidine CZ" + set type @atom:681 charge 0.141 # "Benzamidine HCD" + set type @atom:682 charge 0.129 # "Benzamidine HCE" + set type @atom:683 charge 0.827 # "Benzamidine C+" + set type @atom:684 charge -0.885 # "Benzamidine -NH2" + set type @atom:685 charge 0.426 # "Benzamidine H1-N" + set type @atom:686 charge 0.465 # "Benzamidine H2-N" + set type @atom:687 charge 0.119 # "Benzamidine HCG" + set type @atom:688 charge -0.02 # "Neutral MeGdn CH3-" + set type @atom:689 charge 0.04 # "Neutral ARG CD" + set type @atom:690 charge -0.62 # "Neutral ARG NE" + set type @atom:691 charge -0.785 # "Neutral ARG N1 (HN=C)" + set type @atom:692 charge -0.785 # "Neutral ARG N2 (H2N-C)" + set type @atom:693 charge 0.55 # "Neutral ARG CZ (>C=)" + set type @atom:694 charge -0.56 # "Alkyl Nitrile -CN" + set type @atom:695 charge 0.46 # "Alkyl Nitrile -CN" + set type @atom:696 charge -0.08 # "Acetonitrile CH3-CN" + set type @atom:697 charge -0.02 # "Alkyl Nitrile RCH2-CN" + set type @atom:698 charge 0.04 # "Alkyl Nitrile R2CH-CN" + set type @atom:699 charge 0.1 # "Alkyl Nitrile R3C-CN" + set type @atom:700 charge 0.06 # "Alkyl Nitrile H-C-CN" + set type @atom:701 charge 0.54 # "Nitroalkane -NO2" + set type @atom:702 charge -0.37 # "Nitroalkane -NO2" + set type @atom:703 charge 0.02 # "Nitromethane CH3-NO2" + set type @atom:704 charge 0.06 # "Nitroalkane H-C-NO2" + set type @atom:705 charge 0.08 # "Nitroalkane RCH2-NO2" + set type @atom:706 charge 0.14 # "Nitroalkane R2CH-NO2" + set type @atom:707 charge 0.2 # "Nitroalkane R3C-NO2" + set type @atom:708 charge 0.65 # "Nitrobenzene -NO2" + set type @atom:709 charge 0.09 # "Nitrobenzene C-NO2" + set type @atom:710 charge 0.035 # "Benzonitrile -CH2-" + set type @atom:711 charge -0.9 # "Neutral Benzamidine N" + set type @atom:712 charge -0.5 # "Propylene Carbonate C=O" + set type @atom:713 charge 0.86 # "Propylene Carbonate C=O" + set type @atom:714 charge -0.45 # "Propylene Carbonate C-O" + set type @atom:715 charge 0.21 # "Propylene Carbonate CH2" + set type @atom:716 charge 0.16 # "Propylene Carbonate CH" + set type @atom:717 charge -0.1 # "Propylene Carbonate CH3" + set type @atom:718 charge 0.03 # "Propylene Carbonate CH2" + set type @atom:719 charge 0.03 # "Propylene Carbonate CH" + set type @atom:720 charge 0.06 # "Propylene Carbonate CH3" + set type @atom:721 charge -0.78 # "GTP O-(POn)2" + set type @atom:722 charge 0.9684 # "Phosphonium R4P+" + set type @atom:723 charge -0.5081 # "Phosphonium CH3-PR3+" + set type @atom:724 charge -0.008 # "Phosphonium RCH2-PR3+" + set type @atom:725 charge 0.172 # "Phosphonium CH3-PR3+" + set type @atom:726 charge 1.34 # "Hexafluorophosphate Ion" + set type @atom:727 charge -0.39 # "Hexafluorophosphate Ion" + set type @atom:728 charge 0.794 # "Nitrate Ion NO3-" + set type @atom:729 charge -0.598 # "Nitrate Ion NO3-" + set type @atom:730 charge -0.9 # "Amine RNH2" + set type @atom:731 charge -0.78 # "Amine R2NH" + set type @atom:732 charge -0.63 # "Amine R3N" + set type @atom:733 charge 0.0 # "Amine CH3-NH2" + set type @atom:734 charge 0.02 # "Amine CH3-NHR" + set type @atom:735 charge 0.03 # "Amine CH3-NR2" + set type @atom:736 charge 0.06 # "Amine RCH2-NH2" + set type @atom:737 charge 0.08 # "Amine RCH2-NHR" + set type @atom:738 charge 0.09 # "Amine RCH2-NR2" + set type @atom:739 charge 0.36 # "Amine RNH2" + set type @atom:740 charge 0.38 # "Amine R2NH" + set type @atom:741 charge 0.06 # "Amine H-C-N" + set type @atom:742 charge 0.12 # "Amine R2CH-NH2" + set type @atom:743 charge 0.18 # "Amine R3C-NH2" + set type @atom:744 charge 0.14 # "Amine R2CH-NHR" + set type @atom:745 charge 0.15 # "Amine R2CH-NR2" + set type @atom:746 charge 0.18 # "Aniline C-NH2" + set type @atom:747 charge 0.2 # "N-Me Aniline C-NHR" + set type @atom:748 charge 0.21 # "N-DiMe Aniline C-NR2" + set type @atom:749 charge 0.115 # "Benzyl Amine -CH2NH2" + set type @atom:750 charge 0.175 # "Benzyl Amine -CHRNH2" + set type @atom:751 charge 0.235 # "Benzyl Amine -CR2NH2" + set type @atom:752 charge 0.195 # "Benzyl Ether -CH2OR" + set type @atom:753 charge 0.1525 # "Benzyl Sulfide -CH2SH" + set type @atom:754 charge 0.135 # "Benzyl Amine -CH2NHR" + set type @atom:755 charge -0.21 # "Alkyne HCC-" + set type @atom:756 charge 0.2 # "Alkyne HCC-" + set type @atom:757 charge 0.01 # "Alkyne RCCH R w/ 2/3 H" + set type @atom:758 charge 0.01 # "Alkyne RCCH R w/ 1 H" + set type @atom:759 charge 0.01 # "Alkyne RCCH R w/ O H/Ph" + set type @atom:760 charge 0.06 # "Alkyne H-C-CC-" + set type @atom:761 charge 0.45 # "A & G Sugar C1'" + set type @atom:762 charge 0.48 # "C Sugar C1'" + set type @atom:763 charge 0.51 # "U & T Sugar C1'" + set type @atom:764 charge -0.655 # "Sugar O5'" + set type @atom:765 charge 0.39 # "Sugar H3' (-OH)" + set type @atom:766 charge -0.5 # "A & G Nucleoside N9" + set type @atom:767 charge -0.56 # "C Nucleoside N1" + set type @atom:768 charge -0.6 # "U & T Nucleoside N1" + set type @atom:769 charge 0.0 # "Alkyne RCCR" + set type @atom:770 charge -0.1 # "Ammonium R3NH+" + set type @atom:771 charge 0.29 # "Ammonium R3NH+" + set type @atom:772 charge 0.09 # "Ammonium CH3-NHR2+" + set type @atom:773 charge 0.15 # "Ammonium RCH2-NHR2+" + set type @atom:774 charge 0.21 # "Ammonium R2CH-NHR2+" + set type @atom:775 charge 0.27 # "Ammonium R3C-NHR2+" + set type @atom:776 charge 0.096 # "2-Phenyl Furan C2" + set type @atom:777 charge -0.039 # "2-Phenyl Furan C3" + set type @atom:778 charge 0.027 # "2-Phenyl Furan C2'" + set type @atom:779 charge 0.011 # "2-Phenyl Furan C3'" + set type @atom:780 charge 0.074 # "GLY Zwitterion HA" + set type @atom:781 charge -0.029 # "GLY Zwitterion CA" + set type @atom:782 charge 0.7 # "GLY Zwitterion C" + set type @atom:783 charge -0.352 # "GLY Zwitterion N" + set type @atom:784 charge -0.709 # "GLY Zwitterion O" + set type @atom:785 charge 0.317 # "GLY Zwitterion HN" + set type @atom:786 charge -0.22 # "Alkyl Fluoride C-F" + set type @atom:787 charge 0.02 # "Alkyl Fluoride RCH2-F" + set type @atom:788 charge 0.1 # "Alkyl Fluoride H-C-F" + set type @atom:789 charge 0.12 # "Alkyl Fluoride R2CH-F" + set type @atom:790 charge 0.22 # "Alkyl Fluoride R3C-F" + set type @atom:791 charge 0.36 # "Perfluoroalkane CF3-" + set type @atom:792 charge 0.24 # "Perfluoroalkane -CF2-" + set type @atom:793 charge 0.12 # "Perfluoroalkane >CF-" + set type @atom:794 charge 0.48 # "Tetrafluoromethane CF4" + set type @atom:795 charge -0.12 # "Perfluoroalkane C-F" + set type @atom:796 charge 0.25 # "DifluoroMeBenzene -CHF2" + set type @atom:797 charge 0.15 # "DifluoroMeBenzene -CHF2" + set type @atom:798 charge -0.08 # "Fluoroacetate FCH2-COO-" + set type @atom:799 charge -0.106 # "Chloroacetate ClCH2-COO-" + set type @atom:800 charge -0.2 # "Alkyl Chloride C-Cl" + set type @atom:801 charge -0.006 # "Alkyl Chloride RCH2-Cl" + set type @atom:802 charge 0.103 # "Alkyl Chloride H-C-Cl" + set type @atom:803 charge 0.097 # "Alkyl Chloride R2CH-Cl" + set type @atom:804 charge 0.2 # "Alkyl Chloride R3C-Cl" + set type @atom:805 charge -0.2 # "Alkyl Bromide C-Br" + set type @atom:806 charge -0.006 # "Alkyl Bromide RCH2-Br" + set type @atom:807 charge 0.103 # "Alkyl Bromide H-C-Br" + set type @atom:808 charge 0.097 # "Alkyl Bromide R2CH-Br" + set type @atom:809 charge 0.2 # "Alkyl Bromide R3C-Br" + set type @atom:810 charge -0.08 # "Acyl Fluoride F-C=O" + set type @atom:811 charge -0.08 # "Acyl Chloride Cl-C=O" + set type @atom:812 charge -0.08 # "Acyl Bromide Br-C=O" + set type @atom:813 charge 0.1 # "Trifluoroanisole C-OCF3" + set type @atom:814 charge -0.25 # "Trifluoroanisole -OCF3" + set type @atom:815 charge 0.6 # "Trifluoroanisole -OCF3" + set type @atom:816 charge -0.15 # "Trifluoroanisole -OCF3" + set type @atom:817 charge -0.025 # "N-Me,N-PhAcetamide N" + set type @atom:818 charge -0.045 # "N-Me,N-PhAcetamide Cipso" + set type @atom:819 charge 0.145 # "Benzyl Amine -CH2NR2" + set type @atom:820 charge 0.888 # "Alkyl Hydroxamic Acid C" + set type @atom:821 charge 1.003 # "Aryl Hydroxamic Acid C" + set type @atom:822 charge -0.658 # "Hydroxamic Acid C=O" + set type @atom:823 charge -0.634 # "Hydroxamic Acid N" + set type @atom:824 charge 0.411 # "Hydroxamic Acid HN" + set type @atom:825 charge -0.442 # "Hydroxamic Acid OH" + set type @atom:826 charge 0.435 # "Hydroxamic Acid OH" + set type @atom:827 charge 0.225 # "Benzyl Ether -CHROR" + set type @atom:828 charge 0.255 # "Benzyl Ether -CR2OR" + set type @atom:829 charge -0.034 # "3-Phenyl Pyrrole C3" + set type @atom:830 charge 0.003 # "3-Phenyl Pyrrole C3'" + set type @atom:831 charge 0.3 # "4-Phenyl Imidazole C4" + set type @atom:832 charge -0.04 # "4-Phenyl Imidazole C4'" + set type @atom:833 charge -0.0575 # "Diphenylmethane Cipso" + set type @atom:834 charge 2.0 # "Zinc Ion Zn+2" + set type @atom:835 charge -0.07 # "Alkyl Iodide RCH2-I" + set type @atom:836 charge 0.03 # "Alkyl Iodide R2CH-I" + set type @atom:837 charge 0.13 # "Alkyl Iodide R3C-I" + set type @atom:838 charge -0.13 # "Alkyl Iodide C-I" + set type @atom:839 charge 0.1 # "Alkyl Iodide H-C-I" + set type @atom:840 charge -0.685 # "N-Ph Sulfonamide -NHPh" + set type @atom:841 charge 0.155 # "N-Ph Sulfonamide Cipso" + set type @atom:842 charge -0.1 # "Benzoate C-COO-" + set type @atom:843 charge -0.427 # "N-Phenyl Urea N" + set type @atom:844 charge 0.218 # "N-Phenyl Urea Cipso" + set type @atom:845 charge 0.6 # "Tertiary Amide -CO-NR2" + set type @atom:846 charge -0.6 # "Tertiary Amide -CO-NR2" + set type @atom:847 charge -0.36 # "Tertiary Amide -CO-NR2" + set type @atom:848 charge 0.0 # "Tertiary Amide -NRCH3" + set type @atom:849 charge 0.06 # "Tertiary Amide -NRCH2R" + set type @atom:850 charge 0.12 # "Tertiary Amide -NRCHR2" + set type @atom:851 charge 0.18 # "Tertiary Amide -NRCR3" + set type @atom:852 charge 0.06 # "Tertiary Amide H-C-N" + set type @atom:853 charge 0.57 # "Tertiary Formamide C=O" + set type @atom:854 charge -0.57 # "Tertiary Formamide C=O" + set type @atom:855 charge 0.0 # "Tertiary Formamide H-C=O" + set type @atom:856 charge 0.02 # "B2-Peptide CA" + set type @atom:857 charge -0.04 # "B3-Peptide CA Main/N-Ter" + set type @atom:858 charge 0.0 # "B3-Pep CB GLY Main/C-Ter" + set type @atom:859 charge 0.06 # "B3-Pep CB ALA Main/C-Ter" + set type @atom:860 charge -0.07 # "B3-Pep CB PRO Main/C-Ter" + set type @atom:861 charge -0.14 # "B3-Peptide CA C-Ter" + set type @atom:862 charge 0.17 # "B3-Peptide CB ALA N-Ter" + set type @atom:863 charge 0.11 # "B3-Peptide CB GLY N-Ter" + set type @atom:864 charge 0.15 # "B3-Peptide CB PRO N-Ter" + set type @atom:865 charge 0.17 # "B3-Peptide CE PRO N-Ter" + set type @atom:866 charge 1.0 # "Alkyl Silane R4Si" + set type @atom:867 charge 0.85 # "Alkyl Silane R3SiH" + set type @atom:868 charge 0.7 # "Alkyl Silane R2SiH2" + set type @atom:869 charge 0.55 # "Alkyl Silane RSiH3" + set type @atom:870 charge -0.1 # "Alkyl Silane H-C-Si" + set type @atom:871 charge -0.43 # "Methyl Silane CH3-Si" + set type @atom:872 charge -0.37 # "Alkyl Silane RCH2-Si" + set type @atom:873 charge -0.31 # "Alkyl Silane R2CH-Si" + set type @atom:874 charge -0.25 # "Alkyl Silane R3C-Si" + set type @atom:875 charge -1.0 # "Fluoride Ion (GBSA)" + set type @atom:876 charge -1.0 # "Chloride Ion (GBSA)" + set type @atom:877 charge -1.0 # "Bromide Ion (GBSA)" + set type @atom:878 charge -1.0 # "Iodide Ion (GBSA)" + set type @atom:879 charge 1.0 # "Lithium Ion (GBSA)" + set type @atom:880 charge 1.0 # "Sodium Ion (GBSA)" + set type @atom:881 charge 1.0 # "Potassium Ion (GBSA)" + set type @atom:882 charge 1.0 # "Rubidium Ion (GBSA)" + set type @atom:883 charge 1.0 # "Cesium Ion (GBSA)" + set type @atom:884 charge 2.0 # "Magnesium Ion (GBSA)" + set type @atom:885 charge 2.0 # "Calcium Ion (GBSA)" + set type @atom:886 charge 2.0 # "Strontium Ion (GBSA)" + set type @atom:887 charge 2.0 # "Barium Ion (GBSA)" + set type @atom:888 charge -0.05 # "Ammonium CH3-NR3+" + set type @atom:889 charge 0.05 # "Ammonium RCH2-NR3+" + set type @atom:890 charge 0.15 # "Ammonium R2CH-NR3+" + set type @atom:891 charge 0.25 # "Ammonium R3C-NR3+" + set type @atom:892 charge 0.1 # "Ammonium CH3-NR3+" + set type @atom:893 charge 0.115 # "Anilinium Ar-NR3+" + set type @atom:894 charge 0.135 # "Anilinium C-NR3+" + set type @atom:895 charge 0.015 # "Anilinium Ar-NHR2+" + set type @atom:896 charge 0.155 # "Anilinium C-NHR2+" + set type @atom:897 charge 0.0 # "Triene R2-C= (mid C=C)" + set type @atom:898 charge -0.115 # "Triene RH-C= (mid C=C)" + set type @atom:899 charge 0.15 # "Allene/Ketene H-C=C=X" + set type @atom:900 charge -0.25 # "Allene/Ketene H2C=C=X" + set type @atom:901 charge -0.1 # "Allene/Ketene HRC=C=X" + set type @atom:902 charge 0.05 # "Allene/Ketene R2C=C=X" + set 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@atom:793 12.011 + @atom:794 12.011 + @atom:795 18.998 + @atom:796 12.011 + @atom:797 1.008 + @atom:798 12.011 + @atom:799 12.011 + @atom:800 35.453 + @atom:801 12.011 + @atom:802 1.008 + @atom:803 12.011 + @atom:804 12.011 + @atom:805 79.904 + @atom:806 12.011 + @atom:807 1.008 + @atom:808 12.011 + @atom:809 12.011 + @atom:810 18.998 + @atom:811 35.453 + @atom:812 79.904 + @atom:813 12.011 + @atom:814 15.999 + @atom:815 12.011 + @atom:816 18.998 + @atom:817 14.007 + @atom:818 12.011 + @atom:819 12.011 + @atom:820 12.011 + @atom:821 12.011 + @atom:822 15.999 + @atom:823 14.007 + @atom:824 1.008 + @atom:825 15.999 + @atom:826 1.008 + @atom:827 12.011 + @atom:828 12.011 + @atom:829 12.011 + @atom:830 12.011 + @atom:831 12.011 + @atom:832 12.011 + @atom:833 12.011 + @atom:834 1e-30 + @atom:835 12.011 + @atom:836 12.011 + @atom:837 12.011 + @atom:838 126.905 + @atom:839 1.008 + @atom:840 14.007 + @atom:841 12.011 + @atom:842 12.011 + @atom:843 14.007 + @atom:844 12.011 + @atom:845 12.011 + @atom:846 15.999 + @atom:847 14.007 + @atom:848 12.011 + @atom:849 12.011 + @atom:850 12.011 + @atom:851 12.011 + @atom:852 1.008 + @atom:853 12.011 + @atom:854 15.999 + @atom:855 1.008 + @atom:856 12.011 + @atom:857 12.011 + @atom:858 12.011 + @atom:859 12.011 + @atom:860 12.011 + @atom:861 12.011 + @atom:862 12.011 + @atom:863 12.011 + @atom:864 12.011 + @atom:865 12.011 + @atom:866 28.086 + @atom:867 28.086 + @atom:868 28.086 + @atom:869 28.086 + @atom:870 1.008 + @atom:871 12.011 + @atom:872 12.011 + @atom:873 12.011 + @atom:874 12.011 + @atom:875 18.998 + @atom:876 35.453 + @atom:877 79.904 + @atom:878 126.905 + @atom:879 6.941 + @atom:880 22.99 + @atom:881 39.098 + @atom:882 85.468 + @atom:883 132.905 + @atom:884 24.305 + @atom:885 40.08 + @atom:886 87.62 + @atom:887 137.33 + @atom:888 12.011 + @atom:889 12.011 + @atom:890 12.011 + @atom:891 12.011 + @atom:892 1.008 + @atom:893 14.007 + @atom:894 12.011 + @atom:895 14.007 + @atom:896 12.011 + @atom:897 12.011 + @atom:898 12.011 + @atom:899 1.008 + @atom:900 12.011 + @atom:901 12.011 + @atom:902 12.011 + @atom:903 12.011 + @atom:904 12.011 + @atom:905 15.999 + @atom:906 12.011 + } #(end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using abovee are equivalent to the complete + # @atom names used below: + + replace{ @atom:1 @atom:1_b1_a1_d1_i1 } + replace{ @atom:2 @atom:2_b2_a2_d2_i2 } + replace{ @atom:3 @atom:3_b3_a3_d3_i3 } + replace{ @atom:4 @atom:4_b4_a4_d4_i4 } + replace{ @atom:5 @atom:5_b5_a5_d5_i5 } + replace{ @atom:6 @atom:6_b6_a6_d6_i6 } + replace{ @atom:7 @atom:7_b7_a7_d7_i7 } + replace{ @atom:8 @atom:8_b8_a8_d8_i8 } + replace{ @atom:9 @atom:9_b6_a6_d6_i6 } + replace{ @atom:10 @atom:10_b6_a6_d6_i6 } + replace{ @atom:11 @atom:11_b6_a6_d6_i6 } + replace{ @atom:12 @atom:12_b6_a6_d6_i6 } + replace{ @atom:13 @atom:13_b2_a2_d2_i2 } + replace{ @atom:14 @atom:14_b9_a9_d9_i9 } + replace{ @atom:15 @atom:15_b10_a10_d10_i10 } + replace{ @atom:16 @atom:16_b11_a11_d11_i11 } + replace{ @atom:17 @atom:17_b12_a12_d12_i12 } + replace{ @atom:18 @atom:18_b13_a13_d13_i13 } + replace{ @atom:19 @atom:19_b14_a14_d14_i14 } + replace{ @atom:20 @atom:20_b5_a5_d5_i5 } + replace{ @atom:21 @atom:21_b7_a7_d7_i7 } + replace{ @atom:22 @atom:22_b6_a6_d6_i6 } + replace{ @atom:23 @atom:23_b2_a2_d2_i2 } + replace{ @atom:24 @atom:24_b15_a15_d15_i15 } + replace{ @atom:25 @atom:25_b15_a15_d15_i15 } + replace{ @atom:26 @atom:26_b16_a16_d16_i16 } + replace{ @atom:27 @atom:27_b16_a16_d16_i16 } + replace{ @atom:28 @atom:28_b17_a17_d17_i17 } + replace{ @atom:29 @atom:29_b17_a17_d17_i17 } + replace{ @atom:30 @atom:30_b6_a6_d6_i6 } + replace{ @atom:31 @atom:31_b2_a2_d2_i2 } + replace{ @atom:32 @atom:32_b6_a6_d6_i6 } + replace{ @atom:33 @atom:33_b2_a2_d2_i2 } + replace{ @atom:34 @atom:34_b6_a6_d6_i6 } + replace{ @atom:35 @atom:35_b2_a2_d2_i2 } + replace{ @atom:36 @atom:36_b18_a18_d18_i18 } + replace{ @atom:37 @atom:37_b19_a19_d19_i19 } + replace{ @atom:38 @atom:38_b6_a6_d6_i6 } + replace{ @atom:39 @atom:39_b10_a10_d10_i10 } + replace{ @atom:40 @atom:40_b13_a13_d13_i13 } + replace{ @atom:41 @atom:41_b20_a20_d20_i20 } + replace{ @atom:42 @atom:42_b6_a6_d6_i6 } + replace{ @atom:43 @atom:43_b2_a2_d2_i2 } + replace{ @atom:44 @atom:44_b2_a2_d2_i2 } + replace{ @atom:45 @atom:45_b21_a21_d21_i21 } + replace{ @atom:46 @atom:46_b10_a10_d10_i10 } + replace{ @atom:47 @atom:47_b21_a21_d21_i21 } + replace{ @atom:48 @atom:48_b13_a13_d13_i13 } + replace{ @atom:49 @atom:49_b21_a21_d21_i21 } + replace{ @atom:50 @atom:50_b22_a22_d22_i22 } + replace{ @atom:51 @atom:51_b23_a23_d23_i23 } + replace{ @atom:52 @atom:52_b6_a6_d6_i6 } + replace{ @atom:53 @atom:53_b4_a4_d4_i4 } + replace{ @atom:54 @atom:54_b24_a24_d24_i24 } + replace{ @atom:55 @atom:55_b3_a3_d3_i3 } + replace{ @atom:56 @atom:56_b6_a6_d6_i6 } + replace{ @atom:57 @atom:57_b25_a25_d25_i25 } + replace{ @atom:58 @atom:58_b26_a26_d26_i26 } + replace{ @atom:59 @atom:59_b27_a27_d27_i27 } + replace{ @atom:60 @atom:60_b28_a28_d28_i28 } + replace{ @atom:61 @atom:61_b29_a29_d29_i29 } + replace{ @atom:62 @atom:62_b30_a30_d30_i30 } + replace{ @atom:63 @atom:63_b31_a31_d31_i31 } + replace{ @atom:64 @atom:64_b32_a32_d32_i32 } + replace{ @atom:65 @atom:65_b31_a31_d31_i31 } + replace{ @atom:66 @atom:66_b32_a32_d32_i32 } + replace{ @atom:67 @atom:67_b33_a33_d33_i33 } + replace{ @atom:68 @atom:68_b34_a34_d34_i34 } + replace{ @atom:69 @atom:69_b35_a35_d35_i35 } + replace{ @atom:70 @atom:70_b36_a36_d36_i36 } + replace{ @atom:71 @atom:71_b37_a37_d37_i37 } + replace{ @atom:72 @atom:72_b38_a38_d38_i38 } + replace{ @atom:73 @atom:73_b39_a39_d39_i39 } + replace{ @atom:74 @atom:74_b40_a40_d40_i40 } + replace{ @atom:75 @atom:75_b41_a41_d41_i41 } + replace{ @atom:76 @atom:76_b42_a42_d42_i42 } + replace{ @atom:77 @atom:77_b43_a43_d43_i43 } + replace{ @atom:78 @atom:78_b44_a44_d44_i44 } + replace{ @atom:79 @atom:79_b45_a45_d45_i45 } + replace{ @atom:80 @atom:80_b13_a13_d13_i13 } + replace{ @atom:81 @atom:81_b13_a13_d13_i13 } + replace{ @atom:82 @atom:82_b13_a13_d13_i13 } + replace{ @atom:83 @atom:83_b13_a13_d13_i13 } + replace{ @atom:84 @atom:84_b13_a13_d13_i13 } + replace{ @atom:85 @atom:85_b46_a46_d46_i46 } + replace{ @atom:86 @atom:86_b47_a47_d47_i47 } + replace{ @atom:87 @atom:87_b47_a47_d47_i47 } + replace{ @atom:88 @atom:88_b47_a47_d47_i47 } + replace{ @atom:89 @atom:89_b46_a46_d46_i46 } + replace{ @atom:90 @atom:90_b48_a48_d48_i48 } + replace{ @atom:91 @atom:91_b49_a49_d49_i49 } + replace{ @atom:92 @atom:92_b48_a48_d48_i48 } + replace{ @atom:93 @atom:93_b13_a13_d13_i13 } + replace{ @atom:94 @atom:94_b13_a13_d13_i13 } + replace{ @atom:95 @atom:95_b50_a50_d50_i50 } + replace{ @atom:96 @atom:96_b5_a5_d5_i5 } + replace{ @atom:97 @atom:97_b7_a7_d7_i7 } + replace{ @atom:98 @atom:98_b46_a46_d46_i46 } + replace{ @atom:99 @atom:99_b13_a13_d13_i13 } + replace{ @atom:100 @atom:100_b13_a13_d13_i13 } + replace{ @atom:101 @atom:101_b13_a13_d13_i13 } + replace{ @atom:102 @atom:102_b13_a13_d13_i13 } + replace{ @atom:103 @atom:103_b13_a13_d13_i13 } + replace{ @atom:104 @atom:104_b5_a5_d5_i5 } + replace{ @atom:105 @atom:105_b7_a7_d7_i7 } + replace{ @atom:106 @atom:106_b1_a1_d1_i1 } + replace{ @atom:107 @atom:107_b46_a46_d46_i46 } + replace{ @atom:108 @atom:108_b48_a48_d48_i48 } + replace{ @atom:109 @atom:109_b5_a5_d5_i5 } + replace{ @atom:110 @atom:110_b7_a7_d7_i7 } + replace{ @atom:111 @atom:111_b5_a5_d5_i5 } + replace{ @atom:112 @atom:112_b7_a7_d7_i7 } + replace{ @atom:113 @atom:113_b5_a5_d5_i5 } + replace{ @atom:114 @atom:114_b7_a7_d7_i7 } + replace{ @atom:115 @atom:115_b13_a13_d13_i13 } + replace{ @atom:116 @atom:116_b13_a13_d13_i13 } + replace{ @atom:117 @atom:117_b13_a13_d13_i13 } + replace{ @atom:118 @atom:118_b46_a46_d46_i46 } + replace{ @atom:119 @atom:119_b20_a20_d20_i20 } + replace{ @atom:120 @atom:120_b50_a50_d50_i50 } + replace{ @atom:121 @atom:121_b20_a20_d20_i20 } + replace{ @atom:122 @atom:122_b20_a20_d20_i20 } + replace{ @atom:123 @atom:123_b13_a13_d13_i13 } + replace{ @atom:124 @atom:124_b13_a13_d13_i13 } + replace{ @atom:125 @atom:125_b13_a13_d13_i13 } + replace{ @atom:126 @atom:126_b13_a13_d13_i13 } + replace{ @atom:127 @atom:127_b46_a46_d46_i46 } + replace{ @atom:128 @atom:128_b20_a20_d20_i20 } + replace{ @atom:129 @atom:129_b5_a5_d5_i5 } + replace{ @atom:130 @atom:130_b7_a7_d7_i7 } + replace{ @atom:131 @atom:131_b51_a51_d51_i51 } + replace{ @atom:132 @atom:132_b46_a46_d46_i46 } + replace{ @atom:133 @atom:133_b51_a51_d51_i51 } + replace{ @atom:134 @atom:134_b46_a46_d46_i46 } + replace{ @atom:135 @atom:135_b51_a51_d51_i51 } + replace{ @atom:136 @atom:136_b46_a46_d46_i46 } + replace{ @atom:137 @atom:137_b51_a51_d51_i51 } + replace{ @atom:138 @atom:138_b46_a46_d46_i46 } + replace{ @atom:139 @atom:139_b51_a51_d51_i51 } + replace{ @atom:140 @atom:140_b51_a51_d51_i51 } + replace{ @atom:141 @atom:141_b48_a48_d48_i48 } + replace{ @atom:142 @atom:142_b15_a15_d15_i15 } + replace{ @atom:143 @atom:143_b15_a15_d15_i15 } + replace{ @atom:144 @atom:144_b16_a16_d16_i16 } + replace{ @atom:145 @atom:145_b16_a16_d16_i16 } + replace{ @atom:146 @atom:146_b17_a17_d17_i17 } + replace{ @atom:147 @atom:147_b17_a17_d17_i17 } + replace{ @atom:148 @atom:148_b13_a13_d13_i13 } + replace{ @atom:149 @atom:149_b13_a13_d13_i13 } + replace{ @atom:150 @atom:150_b13_a13_d13_i13 } + replace{ @atom:151 @atom:151_b13_a13_d13_i13 } + replace{ @atom:152 @atom:152_b13_a13_d13_i13 } + replace{ @atom:153 @atom:153_b13_a13_d13_i13 } + replace{ @atom:154 @atom:154_b13_a13_d13_i13 } + replace{ @atom:155 @atom:155_b13_a13_d13_i13 } + replace{ @atom:156 @atom:156_b13_a13_d13_i13 } + replace{ @atom:157 @atom:157_b13_a13_d13_i13 } + replace{ @atom:158 @atom:158_b13_a13_d13_i13 } + replace{ @atom:159 @atom:159_b13_a13_d13_i13 } + replace{ @atom:160 @atom:160_b13_a13_d13_i13 } + replace{ @atom:161 @atom:161_b13_a13_d13_i13 } + replace{ @atom:162 @atom:162_b13_a13_d13_i13 } + replace{ @atom:163 @atom:163_b48_a48_d48_i48 } + replace{ @atom:164 @atom:164_b16_a16_d16_i16 } + replace{ @atom:165 @atom:165_b13_a13_d13_i13 } + replace{ @atom:166 @atom:166_b13_a13_d13_i13 } + replace{ @atom:167 @atom:167_b13_a13_d13_i13 } + replace{ @atom:168 @atom:168_b21_a21_d21_i21 } + replace{ @atom:169 @atom:169_b47_a47_d47_i47 } + replace{ @atom:170 @atom:170_b48_a48_d48_i48 } + replace{ @atom:171 @atom:171_b13_a13_d13_i13 } + replace{ @atom:172 @atom:172_b13_a13_d13_i13 } + replace{ @atom:173 @atom:173_b3_a3_d3_i3 } + replace{ @atom:174 @atom:174_b3_a3_d3_i3 } + replace{ @atom:175 @atom:175_b3_a3_d3_i3 } + replace{ @atom:176 @atom:176_b3_a3_d3_i3 } + replace{ @atom:177 @atom:177_b3_a3_d3_i3 } + replace{ @atom:178 @atom:178_b4_a4_d4_i4 } + replace{ @atom:179 @atom:179_b24_a24_d24_i24 } + replace{ @atom:180 @atom:180_b24_a24_d24_i24 } + replace{ @atom:181 @atom:181_b24_a24_d24_i24 } + replace{ @atom:182 @atom:182_b45_a45_d45_i45 } + replace{ @atom:183 @atom:183_b45_a45_d45_i45 } + replace{ @atom:184 @atom:184_b13_a13_d13_i13 } + replace{ @atom:185 @atom:185_b13_a13_d13_i13 } + replace{ @atom:186 @atom:186_b13_a13_d13_i13 } + replace{ @atom:187 @atom:187_b13_a13_d13_i13 } + replace{ @atom:188 @atom:188_b13_a13_d13_i13 } + replace{ @atom:189 @atom:189_b3_a3_d3_i3 } + replace{ @atom:190 @atom:190_b4_a4_d4_i4 } + replace{ @atom:191 @atom:191_b24_a24_d24_i24 } + replace{ @atom:192 @atom:192_b45_a45_d45_i45 } + replace{ @atom:193 @atom:193_b24_a24_d24_i24 } + replace{ @atom:194 @atom:194_b3_a3_d3_i3 } + replace{ @atom:195 @atom:195_b4_a4_d4_i4 } + replace{ @atom:196 @atom:196_b45_a45_d45_i45 } + replace{ @atom:197 @atom:197_b46_a46_d46_i46 } + replace{ @atom:198 @atom:198_b13_a13_d13_i13 } + replace{ @atom:199 @atom:199_b13_a13_d13_i13 } + replace{ @atom:200 @atom:200_b13_a13_d13_i13 } + replace{ @atom:201 @atom:201_b13_a13_d13_i13 } + replace{ @atom:202 @atom:202_b48_a48_d48_i48 } + replace{ @atom:203 @atom:203_b19_a19_d19_i19 } + replace{ @atom:204 @atom:204_b18_a18_d18_i18 } + replace{ @atom:205 @atom:205_b48_a48_d48_i48 } + replace{ @atom:206 @atom:206_b21_a21_d21_i21 } + replace{ @atom:207 @atom:207_b24_a24_d24_i24 } + replace{ @atom:208 @atom:208_b48_a48_d48_i48 } + replace{ @atom:209 @atom:209_b3_a3_d3_i3 } + replace{ @atom:210 @atom:210_b4_a4_d4_i4 } + replace{ @atom:211 @atom:211_b5_a5_d5_i5 } + replace{ @atom:212 @atom:212_b7_a7_d7_i7 } + replace{ @atom:213 @atom:213_b3_a3_d3_i3 } + replace{ @atom:214 @atom:214_b52_a52_d52_i52 } + replace{ @atom:215 @atom:215_b13_a13_d13_i13 } + replace{ @atom:216 @atom:216_b13_a13_d13_i13 } + replace{ @atom:217 @atom:217_b13_a13_d13_i13 } + replace{ @atom:218 @atom:218_b13_a13_d13_i13 } + replace{ @atom:219 @atom:219_b3_a3_d3_i3 } + replace{ @atom:220 @atom:220_b4_a4_d4_i4 } + replace{ @atom:221 @atom:221_b46_a46_d46_i46 } + replace{ @atom:222 @atom:222_b3_a3_d3_i3 } + replace{ @atom:223 @atom:223_b4_a4_d4_i4 } + replace{ @atom:224 @atom:224_b46_a46_d46_i46 } + replace{ @atom:225 @atom:225_b13_a13_d13_i13 } + replace{ @atom:226 @atom:226_b13_a13_d13_i13 } + replace{ @atom:227 @atom:227_b13_a13_d13_i13 } + replace{ @atom:228 @atom:228_b13_a13_d13_i13 } + replace{ @atom:229 @atom:229_b53_a53_d53_i53 } + replace{ @atom:230 @atom:230_b53_a53_d53_i53 } + replace{ @atom:231 @atom:231_b53_a53_d53_i53 } + replace{ @atom:232 @atom:232_b54_a54_d54_i54 } + replace{ @atom:233 @atom:233_b54_a54_d54_i54 } + replace{ @atom:234 @atom:234_b13_a13_d13_i13 } + replace{ @atom:235 @atom:235_b13_a13_d13_i13 } + replace{ @atom:236 @atom:236_b13_a13_d13_i13 } + replace{ @atom:237 @atom:237_b13_a13_d13_i13 } + replace{ @atom:238 @atom:238_b13_a13_d13_i13 } + replace{ @atom:239 @atom:239_b13_a13_d13_i13 } + replace{ @atom:240 @atom:240_b13_a13_d13_i13 } + replace{ @atom:241 @atom:241_b13_a13_d13_i13 } + replace{ @atom:242 @atom:242_b13_a13_d13_i13 } + replace{ @atom:243 @atom:243_b55_a55_d55_i55 } + replace{ @atom:244 @atom:244_b54_a54_d54_i54 } + replace{ @atom:245 @atom:245_b48_a48_d48_i48 } + replace{ @atom:246 @atom:246_b55_a55_d55_i55 } + replace{ @atom:247 @atom:247_b54_a54_d54_i54 } + replace{ @atom:248 @atom:248_b13_a13_d13_i13 } + replace{ @atom:249 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@atom:774_b13_a13_d13_i13 } + replace{ @atom:775 @atom:775_b13_a13_d13_i13 } + replace{ @atom:776 @atom:776_b84_a84_d84_i84 } + replace{ @atom:777 @atom:777_b87_a87_d87_i87 } + replace{ @atom:778 @atom:778_b86_a86_d86_i86 } + replace{ @atom:779 @atom:779_b86_a86_d86_i86 } + replace{ @atom:780 @atom:780_b46_a46_d46_i46 } + replace{ @atom:781 @atom:781_b13_a13_d13_i13 } + replace{ @atom:782 @atom:782_b3_a3_d3_i3 } + replace{ @atom:783 @atom:783_b53_a53_d53_i53 } + replace{ @atom:784 @atom:784_b52_a52_d52_i52 } + replace{ @atom:785 @atom:785_b54_a54_d54_i54 } + replace{ @atom:786 @atom:786_b1_a1_d1_i1 } + replace{ @atom:787 @atom:787_b13_a13_d13_i13 } + replace{ @atom:788 @atom:788_b46_a46_d46_i46 } + replace{ @atom:789 @atom:789_b13_a13_d13_i13 } + replace{ @atom:790 @atom:790_b13_a13_d13_i13 } + replace{ @atom:791 @atom:791_b13_a13_d13_i13 } + replace{ @atom:792 @atom:792_b13_a13_d13_i13 } + replace{ @atom:793 @atom:793_b13_a13_d13_i13 } + replace{ @atom:794 @atom:794_b13_a13_d13_i13 } + replace{ @atom:795 @atom:795_b1_a1_d1_i1 } + replace{ @atom:796 @atom:796_b13_a13_d13_i13 } + replace{ @atom:797 @atom:797_b46_a46_d46_i46 } + replace{ @atom:798 @atom:798_b13_a13_d13_i13 } + replace{ @atom:799 @atom:799_b13_a13_d13_i13 } + replace{ @atom:800 @atom:800_b21_a21_d21_i21 } + replace{ @atom:801 @atom:801_b13_a13_d13_i13 } + replace{ @atom:802 @atom:802_b46_a46_d46_i46 } + replace{ @atom:803 @atom:803_b13_a13_d13_i13 } + replace{ @atom:804 @atom:804_b13_a13_d13_i13 } + replace{ @atom:805 @atom:805_b65_a65_d65_i65 } + replace{ @atom:806 @atom:806_b13_a13_d13_i13 } + replace{ @atom:807 @atom:807_b46_a46_d46_i46 } + replace{ @atom:808 @atom:808_b13_a13_d13_i13 } + replace{ @atom:809 @atom:809_b13_a13_d13_i13 } + replace{ @atom:810 @atom:810_b1_a1_d1_i1 } + replace{ @atom:811 @atom:811_b21_a21_d21_i21 } + replace{ @atom:812 @atom:812_b65_a65_d65_i65 } + replace{ @atom:813 @atom:813_b48_a48_d48_i48 } + replace{ @atom:814 @atom:814_b20_a20_d20_i20 } + replace{ @atom:815 @atom:815_b13_a13_d13_i13 } + replace{ @atom:816 @atom:816_b1_a1_d1_i1 } + replace{ @atom:817 @atom:817_b24_a24_d24_i24 } + replace{ @atom:818 @atom:818_b48_a48_d48_i48 } + replace{ @atom:819 @atom:819_b13_a13_d13_i13 } + replace{ @atom:820 @atom:820_b3_a3_d3_i3 } + replace{ @atom:821 @atom:821_b3_a3_d3_i3 } + replace{ @atom:822 @atom:822_b4_a4_d4_i4 } + replace{ @atom:823 @atom:823_b24_a24_d24_i24 } + replace{ @atom:824 @atom:824_b45_a45_d45_i45 } + replace{ @atom:825 @atom:825_b5_a5_d5_i5 } + replace{ @atom:826 @atom:826_b7_a7_d7_i7 } + replace{ @atom:827 @atom:827_b13_a13_d13_i13 } + replace{ @atom:828 @atom:828_b13_a13_d13_i13 } + replace{ @atom:829 @atom:829_b86_a86_d86_i86 } + replace{ @atom:830 @atom:830_b86_a86_d86_i86 } + replace{ @atom:831 @atom:831_b86_a86_d86_i86 } + replace{ @atom:832 @atom:832_b86_a86_d86_i86 } + replace{ @atom:833 @atom:833_b48_a48_d48_i48 } + replace{ @atom:834 @atom:834_b106_a106_d106_i106 } + replace{ @atom:835 @atom:835_b13_a13_d13_i13 } + replace{ @atom:836 @atom:836_b13_a13_d13_i13 } + replace{ @atom:837 @atom:837_b13_a13_d13_i13 } + replace{ @atom:838 @atom:838_b66_a66_d66_i66 } + replace{ @atom:839 @atom:839_b46_a46_d46_i46 } + replace{ @atom:840 @atom:840_b24_a24_d24_i24 } + replace{ @atom:841 @atom:841_b48_a48_d48_i48 } + replace{ @atom:842 @atom:842_b48_a48_d48_i48 } + replace{ @atom:843 @atom:843_b24_a24_d24_i24 } + replace{ @atom:844 @atom:844_b48_a48_d48_i48 } + replace{ @atom:845 @atom:845_b3_a3_d3_i3 } + replace{ @atom:846 @atom:846_b4_a4_d4_i4 } + replace{ @atom:847 @atom:847_b107_a107_d107_i107 } + replace{ @atom:848 @atom:848_b13_a13_d13_i13 } + replace{ @atom:849 @atom:849_b13_a13_d13_i13 } + replace{ @atom:850 @atom:850_b13_a13_d13_i13 } + replace{ @atom:851 @atom:851_b13_a13_d13_i13 } + replace{ @atom:852 @atom:852_b46_a46_d46_i46 } + replace{ @atom:853 @atom:853_b3_a3_d3_i3 } + replace{ @atom:854 @atom:854_b4_a4_d4_i4 } + replace{ @atom:855 @atom:855_b46_a46_d46_i46 } + replace{ @atom:856 @atom:856_b13_a13_d13_i13 } + replace{ @atom:857 @atom:857_b13_a13_d13_i13 } + replace{ @atom:858 @atom:858_b13_a13_d13_i13 } + replace{ @atom:859 @atom:859_b13_a13_d13_i13 } + replace{ @atom:860 @atom:860_b13_a13_d13_i13 } + replace{ @atom:861 @atom:861_b13_a13_d13_i13 } + replace{ @atom:862 @atom:862_b13_a13_d13_i13 } + replace{ @atom:863 @atom:863_b13_a13_d13_i13 } + replace{ @atom:864 @atom:864_b13_a13_d13_i13 } + replace{ @atom:865 @atom:865_b13_a13_d13_i13 } + replace{ @atom:866 @atom:866_b108_a108_d108_i108 } + replace{ @atom:867 @atom:867_b108_a108_d108_i108 } + replace{ @atom:868 @atom:868_b108_a108_d108_i108 } + replace{ @atom:869 @atom:869_b108_a108_d108_i108 } + replace{ @atom:870 @atom:870_b45_a45_d45_i45 } + replace{ @atom:871 @atom:871_b13_a13_d13_i13 } + replace{ @atom:872 @atom:872_b13_a13_d13_i13 } + replace{ @atom:873 @atom:873_b13_a13_d13_i13 } + replace{ @atom:874 @atom:874_b13_a13_d13_i13 } + replace{ @atom:875 @atom:875_b1_a1_d1_i1 } + replace{ @atom:876 @atom:876_b21_a21_d21_i21 } + replace{ @atom:877 @atom:877_b65_a65_d65_i65 } + replace{ @atom:878 @atom:878_b66_a66_d66_i66 } + replace{ @atom:879 @atom:879_b68_a68_d68_i68 } + replace{ @atom:880 @atom:880_b69_a69_d69_i69 } + replace{ @atom:881 @atom:881_b70_a70_d70_i70 } + replace{ @atom:882 @atom:882_b71_a71_d71_i71 } + replace{ @atom:883 @atom:883_b72_a72_d72_i72 } + replace{ @atom:884 @atom:884_b73_a73_d73_i73 } + replace{ @atom:885 @atom:885_b74_a74_d74_i74 } + replace{ @atom:886 @atom:886_b75_a75_d75_i75 } + replace{ @atom:887 @atom:887_b76_a76_d76_i76 } + replace{ @atom:888 @atom:888_b13_a13_d13_i13 } + replace{ @atom:889 @atom:889_b13_a13_d13_i13 } + replace{ @atom:890 @atom:890_b13_a13_d13_i13 } + replace{ @atom:891 @atom:891_b13_a13_d13_i13 } + replace{ @atom:892 @atom:892_b46_a46_d46_i46 } + replace{ @atom:893 @atom:893_b53_a53_d53_i53 } + replace{ @atom:894 @atom:894_b48_a48_d48_i48 } + replace{ @atom:895 @atom:895_b53_a53_d53_i53 } + replace{ @atom:896 @atom:896_b48_a48_d48_i48 } + replace{ @atom:897 @atom:897_b109_a109_d109_i109 } + replace{ @atom:898 @atom:898_b109_a109_d109_i109 } + replace{ @atom:899 @atom:899_b46_a46_d46_i46 } + replace{ @atom:900 @atom:900_b47_a47_d47_i47 } + replace{ @atom:901 @atom:901_b47_a47_d47_i47 } + replace{ @atom:902 @atom:902_b47_a47_d47_i47 } + replace{ @atom:903 @atom:903_b110_a110_d110_i110 } + replace{ @atom:904 @atom:904_b110_a110_d110_i110 } + replace{ @atom:905 @atom:905_b4_a4_d4_i4 } + replace{ @atom:906 @atom:906_b13_a13_d13_i13 } + + + + + # --------------- Non-Bonded interactions: --------------------- + # http://lammps.sandia.gov/doc/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 pair_style_name parameters... + + write_once("In Settings") { + pair_coeff @atom:1_b1_a1_d1_i1 @atom:1_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 + pair_coeff @atom:2_b2_a2_d2_i2 @atom:2_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 + pair_coeff @atom:3_b3_a3_d3_i3 @atom:3_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:4_b4_a4_d4_i4 @atom:4_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:5_b5_a5_d5_i5 @atom:5_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.0 + pair_coeff @atom:6_b6_a6_d6_i6 @atom:6_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.91 + pair_coeff @atom:7_b7_a7_d7_i7 @atom:7_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:8_b8_a8_d8_i8 @atom:8_b8_a8_d8_i8 lj/cut/coul/long 0.294 3.73 + pair_coeff @atom:9_b6_a6_d6_i6 @atom:9_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775 + pair_coeff @atom:10_b6_a6_d6_i6 @atom:10_b6_a6_d6_i6 lj/cut/coul/long 0.175 3.905 + pair_coeff @atom:11_b6_a6_d6_i6 @atom:11_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.91 + pair_coeff @atom:12_b6_a6_d6_i6 @atom:12_b6_a6_d6_i6 lj/cut/coul/long 0.145 3.96 + pair_coeff @atom:13_b2_a2_d2_i2 @atom:13_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 + pair_coeff @atom:14_b9_a9_d9_i9 @atom:14_b9_a9_d9_i9 lj/cut/coul/long 0.14 3.85 + pair_coeff @atom:15_b10_a10_d10_i10 @atom:15_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.85 + pair_coeff @atom:16_b11_a11_d11_i11 @atom:16_b11_a11_d11_i11 lj/cut/coul/long 0.115 3.8 + pair_coeff @atom:17_b12_a12_d12_i12 @atom:17_b12_a12_d12_i12 lj/cut/coul/long 0.11 3.75 + pair_coeff @atom:18_b13_a13_d13_i13 @atom:18_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8 + pair_coeff @atom:19_b14_a14_d14_i14 @atom:19_b14_a14_d14_i14 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:20_b5_a5_d5_i5 @atom:20_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 + pair_coeff @atom:21_b7_a7_d7_i7 @atom:21_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:22_b6_a6_d6_i6 @atom:22_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775 + pair_coeff @atom:23_b2_a2_d2_i2 @atom:23_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 + pair_coeff @atom:24_b15_a15_d15_i15 @atom:24_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.7 + pair_coeff @atom:25_b15_a15_d15_i15 @atom:25_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:26_b16_a16_d16_i16 @atom:26_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:27_b16_a16_d16_i16 @atom:27_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:28_b17_a17_d17_i17 @atom:28_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:29_b17_a17_d17_i17 @atom:29_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:30_b6_a6_d6_i6 @atom:30_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775 + pair_coeff @atom:31_b2_a2_d2_i2 @atom:31_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 + pair_coeff @atom:32_b6_a6_d6_i6 @atom:32_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8 + pair_coeff @atom:33_b2_a2_d2_i2 @atom:33_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8 + pair_coeff @atom:34_b6_a6_d6_i6 @atom:34_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8 + pair_coeff @atom:35_b2_a2_d2_i2 @atom:35_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8 + pair_coeff @atom:36_b18_a18_d18_i18 @atom:36_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2 + pair_coeff @atom:37_b19_a19_d19_i19 @atom:37_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65 + pair_coeff @atom:38_b6_a6_d6_i6 @atom:38_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775 + pair_coeff @atom:39_b10_a10_d10_i10 @atom:39_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.85 + pair_coeff @atom:40_b13_a13_d13_i13 @atom:40_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8 + pair_coeff @atom:41_b20_a20_d20_i20 @atom:41_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 + pair_coeff @atom:42_b6_a6_d6_i6 @atom:42_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8 + pair_coeff @atom:43_b2_a2_d2_i2 @atom:43_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8 + pair_coeff @atom:44_b2_a2_d2_i2 @atom:44_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8 + pair_coeff @atom:45_b21_a21_d21_i21 @atom:45_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 + pair_coeff @atom:46_b10_a10_d10_i10 @atom:46_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.8 + pair_coeff @atom:47_b21_a21_d21_i21 @atom:47_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.47 + pair_coeff @atom:48_b13_a13_d13_i13 @atom:48_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8 + pair_coeff @atom:49_b21_a21_d21_i21 @atom:49_b21_a21_d21_i21 lj/cut/coul/long 0.266 3.47 + pair_coeff @atom:50_b22_a22_d22_i22 @atom:50_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56 + pair_coeff @atom:51_b23_a23_d23_i23 @atom:51_b23_a23_d23_i23 lj/cut/coul/long 0.28 2.93 + pair_coeff @atom:52_b6_a6_d6_i6 @atom:52_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.81 + pair_coeff @atom:53_b4_a4_d4_i4 @atom:53_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:54_b24_a24_d24_i24 @atom:54_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:55_b3_a3_d3_i3 @atom:55_b3_a3_d3_i3 lj/cut/coul/long 0.115 3.8 + pair_coeff @atom:56_b6_a6_d6_i6 @atom:56_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8 + pair_coeff @atom:57_b25_a25_d25_i25 @atom:57_b25_a25_d25_i25 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:58_b26_a26_d26_i26 @atom:58_b26_a26_d26_i26 lj/cut/coul/long 0.02 2.556 + pair_coeff @atom:59_b27_a27_d27_i27 @atom:59_b27_a27_d27_i27 lj/cut/coul/long 0.069 2.78 + pair_coeff @atom:60_b28_a28_d28_i28 @atom:60_b28_a28_d28_i28 lj/cut/coul/long 0.2339 3.401 + pair_coeff @atom:61_b29_a29_d29_i29 @atom:61_b29_a29_d29_i29 lj/cut/coul/long 0.317 3.624 + pair_coeff @atom:62_b30_a30_d30_i30 @atom:62_b30_a30_d30_i30 lj/cut/coul/long 0.433 3.935 + pair_coeff @atom:63_b31_a31_d31_i31 @atom:63_b31_a31_d31_i31 lj/cut/coul/long 0.1521 3.15061 + pair_coeff @atom:64_b32_a32_d32_i32 @atom:64_b32_a32_d32_i32 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:65_b31_a31_d31_i31 @atom:65_b31_a31_d31_i31 lj/cut/coul/long 0.155 3.15365 + pair_coeff @atom:66_b32_a32_d32_i32 @atom:66_b32_a32_d32_i32 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:67_b33_a33_d33_i33 @atom:67_b33_a33_d33_i33 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:68_b34_a34_d34_i34 @atom:68_b34_a34_d34_i34 lj/cut/coul/long 0.15 3.176 + pair_coeff @atom:69_b35_a35_d35_i35 @atom:69_b35_a35_d35_i35 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:70_b36_a36_d36_i36 @atom:70_b36_a36_d36_i36 lj/cut/coul/long 0.1 3.27 + pair_coeff @atom:71_b37_a37_d37_i37 @atom:71_b37_a37_d37_i37 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:72_b38_a38_d38_i38 @atom:72_b38_a38_d38_i38 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:73_b39_a39_d39_i39 @atom:73_b39_a39_d39_i39 lj/cut/coul/long 0.16 3.12 + pair_coeff @atom:74_b40_a40_d40_i40 @atom:74_b40_a40_d40_i40 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:75_b41_a41_d41_i41 @atom:75_b41_a41_d41_i41 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:76_b42_a42_d42_i42 @atom:76_b42_a42_d42_i42 lj/cut/coul/long 0.1554 3.16557 + pair_coeff @atom:77_b43_a43_d43_i43 @atom:77_b43_a43_d43_i43 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:78_b44_a44_d44_i44 @atom:78_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.42 + pair_coeff @atom:79_b45_a45_d45_i45 @atom:79_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:80_b13_a13_d13_i13 @atom:80_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:81_b13_a13_d13_i13 @atom:81_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:82_b13_a13_d13_i13 @atom:82_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:83_b13_a13_d13_i13 @atom:83_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:84_b13_a13_d13_i13 @atom:84_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:85_b46_a46_d46_i46 @atom:85_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:86_b47_a47_d47_i47 @atom:86_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:87_b47_a47_d47_i47 @atom:87_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:88_b47_a47_d47_i47 @atom:88_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:89_b46_a46_d46_i46 @atom:89_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:90_b48_a48_d48_i48 @atom:90_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:91_b49_a49_d49_i49 @atom:91_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:92_b48_a48_d48_i48 @atom:92_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:93_b13_a13_d13_i13 @atom:93_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:94_b13_a13_d13_i13 @atom:94_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:95_b50_a50_d50_i50 @atom:95_b50_a50_d50_i50 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:96_b5_a5_d5_i5 @atom:96_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12 + pair_coeff @atom:97_b7_a7_d7_i7 @atom:97_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:98_b46_a46_d46_i46 @atom:98_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:99_b13_a13_d13_i13 @atom:99_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:100_b13_a13_d13_i13 @atom:100_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:101_b13_a13_d13_i13 @atom:101_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:102_b13_a13_d13_i13 @atom:102_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:103_b13_a13_d13_i13 @atom:103_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25 + pair_coeff @atom:104_b5_a5_d5_i5 @atom:104_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 + pair_coeff @atom:105_b7_a7_d7_i7 @atom:105_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:106_b1_a1_d1_i1 @atom:106_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 + pair_coeff @atom:107_b46_a46_d46_i46 @atom:107_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:108_b48_a48_d48_i48 @atom:108_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:109_b5_a5_d5_i5 @atom:109_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 + pair_coeff @atom:110_b7_a7_d7_i7 @atom:110_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:111_b5_a5_d5_i5 @atom:111_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 + pair_coeff @atom:112_b7_a7_d7_i7 @atom:112_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:113_b5_a5_d5_i5 @atom:113_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 + pair_coeff @atom:114_b7_a7_d7_i7 @atom:114_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:115_b13_a13_d13_i13 @atom:115_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:116_b13_a13_d13_i13 @atom:116_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:117_b13_a13_d13_i13 @atom:117_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:118_b46_a46_d46_i46 @atom:118_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:119_b20_a20_d20_i20 @atom:119_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:120_b50_a50_d50_i50 @atom:120_b50_a50_d50_i50 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:121_b20_a20_d20_i20 @atom:121_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:122_b20_a20_d20_i20 @atom:122_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:123_b13_a13_d13_i13 @atom:123_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:124_b13_a13_d13_i13 @atom:124_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:125_b13_a13_d13_i13 @atom:125_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:126_b13_a13_d13_i13 @atom:126_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:127_b46_a46_d46_i46 @atom:127_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:128_b20_a20_d20_i20 @atom:128_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:129_b5_a5_d5_i5 @atom:129_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 + pair_coeff @atom:130_b7_a7_d7_i7 @atom:130_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:131_b51_a51_d51_i51 @atom:131_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:132_b46_a46_d46_i46 @atom:132_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:133_b51_a51_d51_i51 @atom:133_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:134_b46_a46_d46_i46 @atom:134_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:135_b51_a51_d51_i51 @atom:135_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:136_b46_a46_d46_i46 @atom:136_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:137_b51_a51_d51_i51 @atom:137_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:138_b46_a46_d46_i46 @atom:138_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:139_b51_a51_d51_i51 @atom:139_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:140_b51_a51_d51_i51 @atom:140_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:141_b48_a48_d48_i48 @atom:141_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:142_b15_a15_d15_i15 @atom:142_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:143_b15_a15_d15_i15 @atom:143_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.7 + pair_coeff @atom:144_b16_a16_d16_i16 @atom:144_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:145_b16_a16_d16_i16 @atom:145_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:146_b17_a17_d17_i17 @atom:146_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:147_b17_a17_d17_i17 @atom:147_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:148_b13_a13_d13_i13 @atom:148_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:149_b13_a13_d13_i13 @atom:149_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:150_b13_a13_d13_i13 @atom:150_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:151_b13_a13_d13_i13 @atom:151_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:152_b13_a13_d13_i13 @atom:152_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:153_b13_a13_d13_i13 @atom:153_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:154_b13_a13_d13_i13 @atom:154_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:155_b13_a13_d13_i13 @atom:155_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:156_b13_a13_d13_i13 @atom:156_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:157_b13_a13_d13_i13 @atom:157_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:158_b13_a13_d13_i13 @atom:158_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:159_b13_a13_d13_i13 @atom:159_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:160_b13_a13_d13_i13 @atom:160_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:161_b13_a13_d13_i13 @atom:161_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:162_b13_a13_d13_i13 @atom:162_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:163_b48_a48_d48_i48 @atom:163_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:164_b16_a16_d16_i16 @atom:164_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:165_b13_a13_d13_i13 @atom:165_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:166_b13_a13_d13_i13 @atom:166_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:167_b13_a13_d13_i13 @atom:167_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:168_b21_a21_d21_i21 @atom:168_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 + pair_coeff @atom:169_b47_a47_d47_i47 @atom:169_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:170_b48_a48_d48_i48 @atom:170_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:171_b13_a13_d13_i13 @atom:171_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:172_b13_a13_d13_i13 @atom:172_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:173_b3_a3_d3_i3 @atom:173_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:174_b3_a3_d3_i3 @atom:174_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:175_b3_a3_d3_i3 @atom:175_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:176_b3_a3_d3_i3 @atom:176_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:177_b3_a3_d3_i3 @atom:177_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:178_b4_a4_d4_i4 @atom:178_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:179_b24_a24_d24_i24 @atom:179_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:180_b24_a24_d24_i24 @atom:180_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:181_b24_a24_d24_i24 @atom:181_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:182_b45_a45_d45_i45 @atom:182_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:183_b45_a45_d45_i45 @atom:183_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:184_b13_a13_d13_i13 @atom:184_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:185_b13_a13_d13_i13 @atom:185_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:186_b13_a13_d13_i13 @atom:186_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:187_b13_a13_d13_i13 @atom:187_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:188_b13_a13_d13_i13 @atom:188_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:189_b3_a3_d3_i3 @atom:189_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:190_b4_a4_d4_i4 @atom:190_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:191_b24_a24_d24_i24 @atom:191_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:192_b45_a45_d45_i45 @atom:192_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:193_b24_a24_d24_i24 @atom:193_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:194_b3_a3_d3_i3 @atom:194_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:195_b4_a4_d4_i4 @atom:195_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:196_b45_a45_d45_i45 @atom:196_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:197_b46_a46_d46_i46 @atom:197_b46_a46_d46_i46 lj/cut/coul/long 0.02 2.5 + pair_coeff @atom:198_b13_a13_d13_i13 @atom:198_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:199_b13_a13_d13_i13 @atom:199_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:200_b13_a13_d13_i13 @atom:200_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:201_b13_a13_d13_i13 @atom:201_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:202_b48_a48_d48_i48 @atom:202_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:203_b19_a19_d19_i19 @atom:203_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65 + pair_coeff @atom:204_b18_a18_d18_i18 @atom:204_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2 + pair_coeff @atom:205_b48_a48_d48_i48 @atom:205_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:206_b21_a21_d21_i21 @atom:206_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 + pair_coeff @atom:207_b24_a24_d24_i24 @atom:207_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:208_b48_a48_d48_i48 @atom:208_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:209_b3_a3_d3_i3 @atom:209_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:210_b4_a4_d4_i4 @atom:210_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:211_b5_a5_d5_i5 @atom:211_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.0 + pair_coeff @atom:212_b7_a7_d7_i7 @atom:212_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:213_b3_a3_d3_i3 @atom:213_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:214_b52_a52_d52_i52 @atom:214_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:215_b13_a13_d13_i13 @atom:215_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:216_b13_a13_d13_i13 @atom:216_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:217_b13_a13_d13_i13 @atom:217_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:218_b13_a13_d13_i13 @atom:218_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:219_b3_a3_d3_i3 @atom:219_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:220_b4_a4_d4_i4 @atom:220_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:221_b46_a46_d46_i46 @atom:221_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:222_b3_a3_d3_i3 @atom:222_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:223_b4_a4_d4_i4 @atom:223_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:224_b46_a46_d46_i46 @atom:224_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:225_b13_a13_d13_i13 @atom:225_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:226_b13_a13_d13_i13 @atom:226_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:227_b13_a13_d13_i13 @atom:227_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:228_b13_a13_d13_i13 @atom:228_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:229_b53_a53_d53_i53 @atom:229_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:230_b53_a53_d53_i53 @atom:230_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:231_b53_a53_d53_i53 @atom:231_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:232_b54_a54_d54_i54 @atom:232_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:233_b54_a54_d54_i54 @atom:233_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:234_b13_a13_d13_i13 @atom:234_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:235_b13_a13_d13_i13 @atom:235_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:236_b13_a13_d13_i13 @atom:236_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:237_b13_a13_d13_i13 @atom:237_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:238_b13_a13_d13_i13 @atom:238_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:239_b13_a13_d13_i13 @atom:239_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:240_b13_a13_d13_i13 @atom:240_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:241_b13_a13_d13_i13 @atom:241_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:242_b13_a13_d13_i13 @atom:242_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:243_b55_a55_d55_i55 @atom:243_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:244_b54_a54_d54_i54 @atom:244_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:245_b48_a48_d48_i48 @atom:245_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55 + pair_coeff @atom:246_b55_a55_d55_i55 @atom:246_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:247_b54_a54_d54_i54 @atom:247_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:248_b13_a13_d13_i13 @atom:248_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:249_b13_a13_d13_i13 @atom:249_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:250_b13_a13_d13_i13 @atom:250_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:251_b13_a13_d13_i13 @atom:251_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:252_b53_a53_d53_i53 @atom:252_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:253_b54_a54_d54_i54 @atom:253_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:254_b56_a56_d56_i56 @atom:254_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:255_b48_a48_d48_i48 @atom:255_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:256_b55_a55_d55_i55 @atom:256_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:257_b45_a45_d45_i45 @atom:257_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:258_b48_a48_d48_i48 @atom:258_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:259_b49_a49_d49_i49 @atom:259_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:260_b48_a48_d48_i48 @atom:260_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:261_b49_a49_d49_i49 @atom:261_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:262_b57_a57_d57_i57 @atom:262_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:263_b3_a3_d3_i3 @atom:263_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:264_b57_a57_d57_i57 @atom:264_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:265_b3_a3_d3_i3 @atom:265_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:266_b47_a47_d47_i47 @atom:266_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:267_b47_a47_d47_i47 @atom:267_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:268_b45_a45_d45_i45 @atom:268_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:269_b4_a4_d4_i4 @atom:269_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:270_b45_a45_d45_i45 @atom:270_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:271_b4_a4_d4_i4 @atom:271_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:272_b46_a46_d46_i46 @atom:272_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:273_b46_a46_d46_i46 @atom:273_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:274_b13_a13_d13_i13 @atom:274_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:275_b46_a46_d46_i46 @atom:275_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:276_b57_a57_d57_i57 @atom:276_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:277_b3_a3_d3_i3 @atom:277_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:278_b56_a56_d56_i56 @atom:278_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:279_b48_a48_d48_i48 @atom:279_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:280_b47_a47_d47_i47 @atom:280_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:281_b47_a47_d47_i47 @atom:281_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:282_b45_a45_d45_i45 @atom:282_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:283_b4_a4_d4_i4 @atom:283_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:284_b55_a55_d55_i55 @atom:284_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:285_b45_a45_d45_i45 @atom:285_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:286_b45_a45_d45_i45 @atom:286_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:287_b46_a46_d46_i46 @atom:287_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:288_b58_a58_d58_i58 @atom:288_b58_a58_d58_i58 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:289_b56_a56_d56_i56 @atom:289_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:290_b59_a59_d59_i59 @atom:290_b59_a59_d59_i59 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:291_b56_a56_d56_i56 @atom:291_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:292_b60_a60_d60_i60 @atom:292_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:293_b60_a60_d60_i60 @atom:293_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:294_b48_a48_d48_i48 @atom:294_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:295_b61_a61_d61_i61 @atom:295_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:296_b62_a62_d62_i62 @atom:296_b62_a62_d62_i62 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:297_b57_a57_d57_i57 @atom:297_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:298_b63_a63_d63_i63 @atom:298_b63_a63_d63_i63 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:299_b55_a55_d55_i55 @atom:299_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:300_b45_a45_d45_i45 @atom:300_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:301_b45_a45_d45_i45 @atom:301_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:302_b63_a63_d63_i63 @atom:302_b63_a63_d63_i63 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:303_b45_a45_d45_i45 @atom:303_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:304_b57_a57_d57_i57 @atom:304_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:305_b48_a48_d48_i48 @atom:305_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:306_b56_a56_d56_i56 @atom:306_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:307_b60_a60_d60_i60 @atom:307_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:308_b60_a60_d60_i60 @atom:308_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:309_b3_a3_d3_i3 @atom:309_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:310_b45_a45_d45_i45 @atom:310_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:311_b55_a55_d55_i55 @atom:311_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:312_b45_a45_d45_i45 @atom:312_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:313_b4_a4_d4_i4 @atom:313_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:314_b13_a13_d13_i13 @atom:314_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:315_b46_a46_d46_i46 @atom:315_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:316_b13_a13_d13_i13 @atom:316_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:317_b46_a46_d46_i46 @atom:317_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:318_b13_a13_d13_i13 @atom:318_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:319_b46_a46_d46_i46 @atom:319_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:320_b57_a57_d57_i57 @atom:320_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:321_b3_a3_d3_i3 @atom:321_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:322_b57_a57_d57_i57 @atom:322_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:323_b48_a48_d48_i48 @atom:323_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:324_b47_a47_d47_i47 @atom:324_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:325_b47_a47_d47_i47 @atom:325_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:326_b45_a45_d45_i45 @atom:326_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:327_b4_a4_d4_i4 @atom:327_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:328_b45_a45_d45_i45 @atom:328_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:329_b55_a55_d55_i55 @atom:329_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:330_b45_a45_d45_i45 @atom:330_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:331_b45_a45_d45_i45 @atom:331_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:332_b49_a49_d49_i49 @atom:332_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:333_b58_a58_d58_i58 @atom:333_b58_a58_d58_i58 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:334_b13_a13_d13_i13 @atom:334_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:335_b46_a46_d46_i46 @atom:335_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:336_b64_a64_d64_i64 @atom:336_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 + pair_coeff @atom:337_b52_a52_d52_i52 @atom:337_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:338_b20_a20_d20_i20 @atom:338_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 + pair_coeff @atom:339_b13_a13_d13_i13 @atom:339_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.55 + pair_coeff @atom:340_b47_a47_d47_i47 @atom:340_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 + pair_coeff @atom:341_b21_a21_d21_i21 @atom:341_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 + pair_coeff @atom:342_b47_a47_d47_i47 @atom:342_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:343_b1_a1_d1_i1 @atom:343_b1_a1_d1_i1 lj/cut/coul/long 0.71 3.05 + pair_coeff @atom:344_b21_a21_d21_i21 @atom:344_b21_a21_d21_i21 lj/cut/coul/long 0.71 4.02 + pair_coeff @atom:345_b65_a65_d65_i65 @atom:345_b65_a65_d65_i65 lj/cut/coul/long 0.71 4.28 + pair_coeff @atom:346_b66_a66_d66_i66 @atom:346_b66_a66_d66_i66 lj/cut/coul/long 0.71 4.81 + pair_coeff @atom:347_b67_a67_d67_i67 @atom:347_b67_a67_d67_i67 lj/cut/coul/long 0.0005 5.34 + pair_coeff @atom:348_b68_a68_d68_i68 @atom:348_b68_a68_d68_i68 lj/cut/coul/long 0.0005 2.87 + pair_coeff @atom:349_b69_a69_d69_i69 @atom:349_b69_a69_d69_i69 lj/cut/coul/long 0.0005 4.07 + pair_coeff @atom:350_b70_a70_d70_i70 @atom:350_b70_a70_d70_i70 lj/cut/coul/long 0.0005 5.17 + pair_coeff @atom:351_b71_a71_d71_i71 @atom:351_b71_a71_d71_i71 lj/cut/coul/long 0.0005 5.6 + pair_coeff @atom:352_b72_a72_d72_i72 @atom:352_b72_a72_d72_i72 lj/cut/coul/long 0.0005 6.2 + pair_coeff @atom:353_b73_a73_d73_i73 @atom:353_b73_a73_d73_i73 lj/cut/coul/long 0.875044 1.644471 + pair_coeff @atom:354_b74_a74_d74_i74 @atom:354_b74_a74_d74_i74 lj/cut/coul/long 0.449657 2.412031 + pair_coeff @atom:355_b75_a75_d75_i75 @atom:355_b75_a75_d75_i75 lj/cut/coul/long 0.118226 3.102688 + pair_coeff @atom:356_b76_a76_d76_i76 @atom:356_b76_a76_d76_i76 lj/cut/coul/long 0.047096 3.81661 + pair_coeff @atom:357_b6_a6_d6_i6 @atom:357_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2 + pair_coeff @atom:358_b46_a46_d46_i46 @atom:358_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:359_b15_a15_d15_i15 @atom:359_b15_a15_d15_i15 lj/cut/coul/long 0.5 4.25 + pair_coeff @atom:360_b6_a6_d6_i6 @atom:360_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2 + pair_coeff @atom:361_b46_a46_d46_i46 @atom:361_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:362_b5_a5_d5_i5 @atom:362_b5_a5_d5_i5 lj/cut/coul/long 0.25 3.15 + pair_coeff @atom:363_b13_a13_d13_i13 @atom:363_b13_a13_d13_i13 lj/cut/coul/long 0.3 4.2 + pair_coeff @atom:364_b46_a46_d46_i46 @atom:364_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:365_b19_a19_d19_i19 @atom:365_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65 + pair_coeff @atom:366_b18_a18_d18_i18 @atom:366_b18_a18_d18_i18 lj/cut/coul/long 0.25 3.4 + pair_coeff @atom:367_b6_a6_d6_i6 @atom:367_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2 + pair_coeff @atom:368_b46_a46_d46_i46 @atom:368_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:369_b53_a53_d53_i53 @atom:369_b53_a53_d53_i53 lj/cut/coul/long 0.25 3.4 + pair_coeff @atom:370_b45_a45_d45_i45 @atom:370_b45_a45_d45_i45 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:371_b6_a6_d6_i6 @atom:371_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2 + pair_coeff @atom:372_b46_a46_d46_i46 @atom:372_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:373_b13_a13_d13_i13 @atom:373_b13_a13_d13_i13 lj/cut/coul/long 0.3 4.2 + pair_coeff @atom:374_b46_a46_d46_i46 @atom:374_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 + pair_coeff @atom:375_b33_a33_d33_i33 @atom:375_b33_a33_d33_i33 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:376_b5_a5_d5_i5 @atom:376_b5_a5_d5_i5 lj/cut/coul/long 0.25 3.2 + pair_coeff @atom:377_b7_a7_d7_i7 @atom:377_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:378_b77_a77_d77_i77 @atom:378_b77_a77_d77_i77 lj/cut/coul/long 0.4 2.81524 + pair_coeff @atom:379_b78_a78_d78_i78 @atom:379_b78_a78_d78_i78 lj/cut/coul/long 0.2 3.11815 + pair_coeff @atom:380_b20_a20_d20_i20 @atom:380_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:381_b64_a64_d64_i64 @atom:381_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 + pair_coeff @atom:382_b52_a52_d52_i52 @atom:382_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15 + pair_coeff @atom:383_b20_a20_d20_i20 @atom:383_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:384_b13_a13_d13_i13 @atom:384_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:385_b46_a46_d46_i46 @atom:385_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:386_b64_a64_d64_i64 @atom:386_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 + pair_coeff @atom:387_b52_a52_d52_i52 @atom:387_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15 + pair_coeff @atom:388_b20_a20_d20_i20 @atom:388_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:389_b13_a13_d13_i13 @atom:389_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:390_b46_a46_d46_i46 @atom:390_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:391_b64_a64_d64_i64 @atom:391_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 + pair_coeff @atom:392_b52_a52_d52_i52 @atom:392_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15 + pair_coeff @atom:393_b20_a20_d20_i20 @atom:393_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:394_b13_a13_d13_i13 @atom:394_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:395_b46_a46_d46_i46 @atom:395_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:396_b13_a13_d13_i13 @atom:396_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:397_b46_a46_d46_i46 @atom:397_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:398_b48_a48_d48_i48 @atom:398_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:399_b13_a13_d13_i13 @atom:399_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:400_b46_a46_d46_i46 @atom:400_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:401_b48_a48_d48_i48 @atom:401_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:402_b13_a13_d13_i13 @atom:402_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:403_b46_a46_d46_i46 @atom:403_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:404_b48_a48_d48_i48 @atom:404_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:405_b13_a13_d13_i13 @atom:405_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:406_b3_a3_d3_i3 @atom:406_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:407_b4_a4_d4_i4 @atom:407_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:408_b20_a20_d20_i20 @atom:408_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 + pair_coeff @atom:409_b13_a13_d13_i13 @atom:409_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:410_b46_a46_d46_i46 @atom:410_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:411_b3_a3_d3_i3 @atom:411_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:412_b3_a3_d3_i3 @atom:412_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:413_b48_a48_d48_i48 @atom:413_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:414_b20_a20_d20_i20 @atom:414_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 + pair_coeff @atom:415_b79_a79_d79_i79 @atom:415_b79_a79_d79_i79 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:416_b23_a23_d23_i23 @atom:416_b23_a23_d23_i23 lj/cut/coul/long 0.17 2.96 + pair_coeff @atom:417_b13_a13_d13_i13 @atom:417_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:418_b46_a46_d46_i46 @atom:418_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:419_b24_a24_d24_i24 @atom:419_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:420_b45_a45_d45_i45 @atom:420_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:421_b24_a24_d24_i24 @atom:421_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:422_b45_a45_d45_i45 @atom:422_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:423_b13_a13_d13_i13 @atom:423_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:424_b46_a46_d46_i46 @atom:424_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:425_b13_a13_d13_i13 @atom:425_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:426_b46_a46_d46_i46 @atom:426_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:427_b13_a13_d13_i13 @atom:427_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:428_b46_a46_d46_i46 @atom:428_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:429_b48_a48_d48_i48 @atom:429_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:430_b48_a48_d48_i48 @atom:430_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:431_b13_a13_d13_i13 @atom:431_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:432_b13_a13_d13_i13 @atom:432_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:433_b13_a13_d13_i13 @atom:433_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:434_b79_a79_d79_i79 @atom:434_b79_a79_d79_i79 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:435_b23_a23_d23_i23 @atom:435_b23_a23_d23_i23 lj/cut/coul/long 0.17 2.96 + pair_coeff @atom:436_b22_a22_d22_i22 @atom:436_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56 + pair_coeff @atom:437_b22_a22_d22_i22 @atom:437_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56 + pair_coeff @atom:438_b23_a23_d23_i23 @atom:438_b23_a23_d23_i23 lj/cut/coul/long 0.28 2.93 + pair_coeff @atom:439_b13_a13_d13_i13 @atom:439_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:440_b13_a13_d13_i13 @atom:440_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:441_b80_a80_d80_i80 @atom:441_b80_a80_d80_i80 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:442_b60_a60_d60_i60 @atom:442_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:443_b81_a81_d81_i81 @atom:443_b81_a81_d81_i81 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:444_b57_a57_d57_i57 @atom:444_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:445_b45_a45_d45_i45 @atom:445_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:446_b13_a13_d13_i13 @atom:446_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:447_b82_a82_d82_i82 @atom:447_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:448_b83_a83_d83_i83 @atom:448_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:449_b84_a84_d84_i84 @atom:449_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:450_b82_a82_d82_i82 @atom:450_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:451_b85_a85_d85_i85 @atom:451_b85_a85_d85_i85 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:452_b61_a61_d61_i61 @atom:452_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:453_b57_a57_d57_i57 @atom:453_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:454_b45_a45_d45_i45 @atom:454_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:455_b84_a84_d84_i84 @atom:455_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:456_b13_a13_d13_i13 @atom:456_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:457_b13_a13_d13_i13 @atom:457_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:458_b47_a47_d47_i47 @atom:458_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:459_b47_a47_d47_i47 @atom:459_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:460_b86_a86_d86_i86 @atom:460_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:461_b56_a56_d56_i56 @atom:461_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:462_b48_a48_d48_i48 @atom:462_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:463_b48_a48_d48_i48 @atom:463_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:464_b48_a48_d48_i48 @atom:464_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:465_b49_a49_d49_i49 @atom:465_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:466_b49_a49_d49_i49 @atom:466_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:467_b49_a49_d49_i49 @atom:467_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:468_b56_a56_d56_i56 @atom:468_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:469_b48_a48_d48_i48 @atom:469_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:470_b49_a49_d49_i49 @atom:470_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:471_b56_a56_d56_i56 @atom:471_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:472_b59_a59_d59_i59 @atom:472_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:473_b48_a48_d48_i48 @atom:473_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:474_b48_a48_d48_i48 @atom:474_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:475_b49_a49_d49_i49 @atom:475_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:476_b49_a49_d49_i49 @atom:476_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:477_b49_a49_d49_i49 @atom:477_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:478_b56_a56_d56_i56 @atom:478_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:479_b48_a48_d48_i48 @atom:479_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:480_b48_a48_d48_i48 @atom:480_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:481_b49_a49_d49_i49 @atom:481_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:482_b49_a49_d49_i49 @atom:482_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:483_b57_a57_d57_i57 @atom:483_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:484_b84_a84_d84_i84 @atom:484_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:485_b87_a87_d87_i87 @atom:485_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:486_b45_a45_d45_i45 @atom:486_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:487_b49_a49_d49_i49 @atom:487_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:488_b49_a49_d49_i49 @atom:488_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:489_b57_a57_d57_i57 @atom:489_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:490_b61_a61_d61_i61 @atom:490_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:491_b88_a88_d88_i88 @atom:491_b88_a88_d88_i88 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:492_b87_a87_d87_i87 @atom:492_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:493_b84_a84_d84_i84 @atom:493_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:494_b45_a45_d45_i45 @atom:494_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:495_b49_a49_d49_i49 @atom:495_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:496_b49_a49_d49_i49 @atom:496_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:497_b49_a49_d49_i49 @atom:497_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:498_b57_a57_d57_i57 @atom:498_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:499_b82_a82_d82_i82 @atom:499_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:500_b61_a61_d61_i61 @atom:500_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:501_b83_a83_d83_i83 @atom:501_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:502_b84_a84_d84_i84 @atom:502_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:503_b45_a45_d45_i45 @atom:503_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:504_b49_a49_d49_i49 @atom:504_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:505_b49_a49_d49_i49 @atom:505_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:506_b49_a49_d49_i49 @atom:506_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:507_b20_a20_d20_i20 @atom:507_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:508_b84_a84_d84_i84 @atom:508_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:509_b87_a87_d87_i87 @atom:509_b87_a87_d87_i87 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:510_b49_a49_d49_i49 @atom:510_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:511_b49_a49_d49_i49 @atom:511_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:512_b20_a20_d20_i20 @atom:512_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:513_b82_a82_d82_i82 @atom:513_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:514_b61_a61_d61_i61 @atom:514_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:515_b83_a83_d83_i83 @atom:515_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:516_b84_a84_d84_i84 @atom:516_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:517_b49_a49_d49_i49 @atom:517_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:518_b49_a49_d49_i49 @atom:518_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:519_b49_a49_d49_i49 @atom:519_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:520_b20_a20_d20_i20 @atom:520_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:521_b61_a61_d61_i61 @atom:521_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:522_b88_a88_d88_i88 @atom:522_b88_a88_d88_i88 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:523_b87_a87_d87_i87 @atom:523_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:524_b84_a84_d84_i84 @atom:524_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:525_b49_a49_d49_i49 @atom:525_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:526_b49_a49_d49_i49 @atom:526_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:527_b49_a49_d49_i49 @atom:527_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:528_b57_a57_d57_i57 @atom:528_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:529_b84_a84_d84_i84 @atom:529_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:530_b87_a87_d87_i87 @atom:530_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:531_b48_a48_d48_i48 @atom:531_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:532_b48_a48_d48_i48 @atom:532_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:533_b48_a48_d48_i48 @atom:533_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:534_b48_a48_d48_i48 @atom:534_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:535_b81_a81_d81_i81 @atom:535_b81_a81_d81_i81 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:536_b60_a60_d60_i60 @atom:536_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:537_b45_a45_d45_i45 @atom:537_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:538_b49_a49_d49_i49 @atom:538_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:539_b49_a49_d49_i49 @atom:539_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:540_b49_a49_d49_i49 @atom:540_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:541_b49_a49_d49_i49 @atom:541_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:542_b49_a49_d49_i49 @atom:542_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:543_b49_a49_d49_i49 @atom:543_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:544_b56_a56_d56_i56 @atom:544_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:545_b48_a48_d48_i48 @atom:545_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:546_b48_a48_d48_i48 @atom:546_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:547_b48_a48_d48_i48 @atom:547_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:548_b48_a48_d48_i48 @atom:548_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:549_b48_a48_d48_i48 @atom:549_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:550_b48_a48_d48_i48 @atom:550_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:551_b48_a48_d48_i48 @atom:551_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:552_b48_a48_d48_i48 @atom:552_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:553_b48_a48_d48_i48 @atom:553_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:554_b49_a49_d49_i49 @atom:554_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:555_b49_a49_d49_i49 @atom:555_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:556_b49_a49_d49_i49 @atom:556_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:557_b49_a49_d49_i49 @atom:557_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:558_b49_a49_d49_i49 @atom:558_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:559_b49_a49_d49_i49 @atom:559_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:560_b49_a49_d49_i49 @atom:560_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:561_b56_a56_d56_i56 @atom:561_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:562_b59_a59_d59_i59 @atom:562_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:563_b56_a56_d56_i56 @atom:563_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:564_b60_a60_d60_i60 @atom:564_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:565_b60_a60_d60_i60 @atom:565_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:566_b48_a48_d48_i48 @atom:566_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:567_b61_a61_d61_i61 @atom:567_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:568_b62_a62_d62_i62 @atom:568_b62_a62_d62_i62 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:569_b57_a57_d57_i57 @atom:569_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:570_b49_a49_d49_i49 @atom:570_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:571_b49_a49_d49_i49 @atom:571_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:572_b49_a49_d49_i49 @atom:572_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:573_b45_a45_d45_i45 @atom:573_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:574_b16_a16_d16_i16 @atom:574_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:575_b82_a82_d82_i82 @atom:575_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:576_b61_a61_d61_i61 @atom:576_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:577_b83_a83_d83_i83 @atom:577_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:578_b84_a84_d84_i84 @atom:578_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:579_b49_a49_d49_i49 @atom:579_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:580_b49_a49_d49_i49 @atom:580_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:581_b49_a49_d49_i49 @atom:581_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:582_b56_a56_d56_i56 @atom:582_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:583_b59_a59_d59_i59 @atom:583_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:584_b49_a49_d49_i49 @atom:584_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:585_b48_a48_d48_i48 @atom:585_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:586_b13_a13_d13_i13 @atom:586_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:587_b56_a56_d56_i56 @atom:587_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:588_b48_a48_d48_i48 @atom:588_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:589_b48_a48_d48_i48 @atom:589_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:590_b48_a48_d48_i48 @atom:590_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:591_b48_a48_d48_i48 @atom:591_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:592_b48_a48_d48_i48 @atom:592_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:593_b48_a48_d48_i48 @atom:593_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:594_b49_a49_d49_i49 @atom:594_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:595_b49_a49_d49_i49 @atom:595_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:596_b49_a49_d49_i49 @atom:596_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:597_b49_a49_d49_i49 @atom:597_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:598_b57_a57_d57_i57 @atom:598_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:599_b82_a82_d82_i82 @atom:599_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:600_b61_a61_d61_i61 @atom:600_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:601_b83_a83_d83_i83 @atom:601_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:602_b84_a84_d84_i84 @atom:602_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:603_b13_a13_d13_i13 @atom:603_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:604_b49_a49_d49_i49 @atom:604_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:605_b49_a49_d49_i49 @atom:605_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:606_b49_a49_d49_i49 @atom:606_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:607_b46_a46_d46_i46 @atom:607_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:608_b13_a13_d13_i13 @atom:608_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:609_b13_a13_d13_i13 @atom:609_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:610_b13_a13_d13_i13 @atom:610_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:611_b13_a13_d13_i13 @atom:611_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:612_b13_a13_d13_i13 @atom:612_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:613_b13_a13_d13_i13 @atom:613_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:614_b13_a13_d13_i13 @atom:614_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:615_b13_a13_d13_i13 @atom:615_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:616_b13_a13_d13_i13 @atom:616_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:617_b13_a13_d13_i13 @atom:617_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:618_b13_a13_d13_i13 @atom:618_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:619_b13_a13_d13_i13 @atom:619_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:620_b13_a13_d13_i13 @atom:620_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:621_b13_a13_d13_i13 @atom:621_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:622_b13_a13_d13_i13 @atom:622_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:623_b15_a15_d15_i15 @atom:623_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:624_b17_a17_d17_i17 @atom:624_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:625_b48_a48_d48_i48 @atom:625_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:626_b89_a89_d89_i89 @atom:626_b89_a89_d89_i89 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:627_b90_a90_d90_i90 @atom:627_b90_a90_d90_i90 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:628_b91_a91_d91_i91 @atom:628_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:629_b91_a91_d91_i91 @atom:629_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:630_b13_a13_d13_i13 @atom:630_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:631_b86_a86_d86_i86 @atom:631_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:632_b86_a86_d86_i86 @atom:632_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:633_b86_a86_d86_i86 @atom:633_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:634_b86_a86_d86_i86 @atom:634_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:635_b86_a86_d86_i86 @atom:635_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:636_b86_a86_d86_i86 @atom:636_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:637_b16_a16_d16_i16 @atom:637_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:638_b92_a92_d92_i92 @atom:638_b92_a92_d92_i92 lj/cut/coul/long 0.054 3.473 + pair_coeff @atom:639_b93_a93_d93_i93 @atom:639_b93_a93_d93_i93 lj/cut/coul/long 0.05 3.3 + pair_coeff @atom:640_b94_a94_d94_i94 @atom:640_b94_a94_d94_i94 lj/cut/coul/long 0.05 3.3 + pair_coeff @atom:641_b95_a95_d95_i95 @atom:641_b95_a95_d95_i95 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:642_b13_a13_d13_i13 @atom:642_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:643_b46_a46_d46_i46 @atom:643_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:644_b96_a96_d96_i96 @atom:644_b96_a96_d96_i96 lj/cut/coul/long 0.06 3.75 + pair_coeff @atom:645_b97_a97_d97_i97 @atom:645_b97_a97_d97_i97 lj/cut/coul/long 0.054 3.473 + pair_coeff @atom:646_b98_a98_d98_i98 @atom:646_b98_a98_d98_i98 lj/cut/coul/long 0.05 3.3 + pair_coeff @atom:647_b99_a99_d99_i99 @atom:647_b99_a99_d99_i99 lj/cut/coul/long 0.05 3.3 + pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100 lj/cut/coul/long 0.04 2.95 + pair_coeff @atom:649_b47_a47_d47_i47 @atom:649_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:650_b21_a21_d21_i21 @atom:650_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 + pair_coeff @atom:651_b46_a46_d46_i46 @atom:651_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:652_b91_a91_d91_i91 @atom:652_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:653_b91_a91_d91_i91 @atom:653_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:654_b91_a91_d91_i91 @atom:654_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:655_b48_a48_d48_i48 @atom:655_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:656_b49_a49_d49_i49 @atom:656_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:657_b48_a48_d48_i48 @atom:657_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:658_b49_a49_d49_i49 @atom:658_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:659_b48_a48_d48_i48 @atom:659_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:660_b1_a1_d1_i1 @atom:660_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85 + pair_coeff @atom:661_b48_a48_d48_i48 @atom:661_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:662_b1_a1_d1_i1 @atom:662_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85 + pair_coeff @atom:663_b65_a65_d65_i65 @atom:663_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47 + pair_coeff @atom:664_b2_a2_d2_i2 @atom:664_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 + pair_coeff @atom:665_b48_a48_d48_i48 @atom:665_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:666_b13_a13_d13_i13 @atom:666_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25 + pair_coeff @atom:667_b1_a1_d1_i1 @atom:667_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 + pair_coeff @atom:668_b48_a48_d48_i48 @atom:668_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:669_b1_a1_d1_i1 @atom:669_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85 + pair_coeff @atom:670_b48_a48_d48_i48 @atom:670_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:671_b65_a65_d65_i65 @atom:671_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47 + pair_coeff @atom:672_b48_a48_d48_i48 @atom:672_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:673_b66_a66_d66_i66 @atom:673_b66_a66_d66_i66 lj/cut/coul/long 0.6 3.75 + pair_coeff @atom:674_b91_a91_d91_i91 @atom:674_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:675_b15_a15_d15_i15 @atom:675_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55 + pair_coeff @atom:676_b48_a48_d48_i48 @atom:676_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:677_b48_a48_d48_i48 @atom:677_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:678_b48_a48_d48_i48 @atom:678_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:679_b48_a48_d48_i48 @atom:679_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:680_b48_a48_d48_i48 @atom:680_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:681_b49_a49_d49_i49 @atom:681_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:682_b49_a49_d49_i49 @atom:682_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:683_b48_a48_d48_i48 @atom:683_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55 + pair_coeff @atom:684_b55_a55_d55_i55 @atom:684_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:685_b45_a45_d45_i45 @atom:685_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:686_b45_a45_d45_i45 @atom:686_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:687_b49_a49_d49_i49 @atom:687_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:688_b13_a13_d13_i13 @atom:688_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:689_b13_a13_d13_i13 @atom:689_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:690_b101_a101_d101_i101 @atom:690_b101_a101_d101_i101 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:691_b56_a56_d56_i56 @atom:691_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:692_b101_a101_d101_i101 @atom:692_b101_a101_d101_i101 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:693_b48_a48_d48_i48 @atom:693_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55 + pair_coeff @atom:694_b18_a18_d18_i18 @atom:694_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2 + pair_coeff @atom:695_b19_a19_d19_i19 @atom:695_b19_a19_d19_i19 lj/cut/coul/long 0.066 3.3 + pair_coeff @atom:696_b13_a13_d13_i13 @atom:696_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 + pair_coeff @atom:697_b13_a13_d13_i13 @atom:697_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 + pair_coeff @atom:698_b13_a13_d13_i13 @atom:698_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 + pair_coeff @atom:699_b13_a13_d13_i13 @atom:699_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 + pair_coeff @atom:700_b46_a46_d46_i46 @atom:700_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5 + pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102 lj/cut/coul/long 0.12 3.25 + pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103 lj/cut/coul/long 0.17 2.96 + pair_coeff @atom:703_b13_a13_d13_i13 @atom:703_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:704_b46_a46_d46_i46 @atom:704_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5 + pair_coeff @atom:705_b13_a13_d13_i13 @atom:705_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:706_b13_a13_d13_i13 @atom:706_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:707_b13_a13_d13_i13 @atom:707_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102 lj/cut/coul/long 0.12 3.25 + pair_coeff @atom:709_b48_a48_d48_i48 @atom:709_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:710_b13_a13_d13_i13 @atom:710_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 + pair_coeff @atom:711_b56_a56_d56_i56 @atom:711_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:712_b4_a4_d4_i4 @atom:712_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:713_b3_a3_d3_i3 @atom:713_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:714_b20_a20_d20_i20 @atom:714_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 + pair_coeff @atom:715_b13_a13_d13_i13 @atom:715_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:716_b13_a13_d13_i13 @atom:716_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:717_b13_a13_d13_i13 @atom:717_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:718_b46_a46_d46_i46 @atom:718_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:719_b46_a46_d46_i46 @atom:719_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:720_b46_a46_d46_i46 @atom:720_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:721_b20_a20_d20_i20 @atom:721_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:722_b104_a104_d104_i104 @atom:722_b104_a104_d104_i104 lj/cut/coul/long 0.2 3.74 + pair_coeff @atom:723_b13_a13_d13_i13 @atom:723_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:724_b13_a13_d13_i13 @atom:724_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:725_b46_a46_d46_i46 @atom:725_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:726_b64_a64_d64_i64 @atom:726_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 + pair_coeff @atom:727_b1_a1_d1_i1 @atom:727_b1_a1_d1_i1 lj/cut/coul/long 0.061 3.1181 + pair_coeff @atom:728_b24_a24_d24_i24 @atom:728_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.15 + pair_coeff @atom:729_b4_a4_d4_i4 @atom:729_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.86 + pair_coeff @atom:730_b44_a44_d44_i44 @atom:730_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3 + pair_coeff @atom:731_b44_a44_d44_i44 @atom:731_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3 + pair_coeff @atom:732_b44_a44_d44_i44 @atom:732_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3 + pair_coeff @atom:733_b13_a13_d13_i13 @atom:733_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:734_b13_a13_d13_i13 @atom:734_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:735_b13_a13_d13_i13 @atom:735_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:736_b13_a13_d13_i13 @atom:736_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:737_b13_a13_d13_i13 @atom:737_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:738_b13_a13_d13_i13 @atom:738_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:739_b45_a45_d45_i45 @atom:739_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:740_b45_a45_d45_i45 @atom:740_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:741_b46_a46_d46_i46 @atom:741_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5 + pair_coeff @atom:742_b13_a13_d13_i13 @atom:742_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:743_b13_a13_d13_i13 @atom:743_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:744_b13_a13_d13_i13 @atom:744_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:745_b13_a13_d13_i13 @atom:745_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:746_b48_a48_d48_i48 @atom:746_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:747_b48_a48_d48_i48 @atom:747_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:748_b48_a48_d48_i48 @atom:748_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:749_b13_a13_d13_i13 @atom:749_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:750_b13_a13_d13_i13 @atom:750_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:751_b13_a13_d13_i13 @atom:751_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:752_b13_a13_d13_i13 @atom:752_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:753_b13_a13_d13_i13 @atom:753_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:754_b13_a13_d13_i13 @atom:754_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:755_b19_a19_d19_i19 @atom:755_b19_a19_d19_i19 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:756_b46_a46_d46_i46 @atom:756_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:757_b19_a19_d19_i19 @atom:757_b19_a19_d19_i19 lj/cut/coul/long 0.21 3.3 + pair_coeff @atom:758_b19_a19_d19_i19 @atom:758_b19_a19_d19_i19 lj/cut/coul/long 0.135 3.3 + pair_coeff @atom:759_b19_a19_d19_i19 @atom:759_b19_a19_d19_i19 lj/cut/coul/long 0.1 3.3 + pair_coeff @atom:760_b46_a46_d46_i46 @atom:760_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5 + pair_coeff @atom:761_b51_a51_d51_i51 @atom:761_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:762_b51_a51_d51_i51 @atom:762_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:763_b51_a51_d51_i51 @atom:763_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:764_b5_a5_d5_i5 @atom:764_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12 + pair_coeff @atom:765_b7_a7_d7_i7 @atom:765_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:766_b105_a105_d105_i105 @atom:766_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:767_b105_a105_d105_i105 @atom:767_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:768_b105_a105_d105_i105 @atom:768_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:769_b19_a19_d19_i19 @atom:769_b19_a19_d19_i19 lj/cut/coul/long 0.21 3.3 + pair_coeff @atom:770_b53_a53_d53_i53 @atom:770_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:771_b54_a54_d54_i54 @atom:771_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:772_b13_a13_d13_i13 @atom:772_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:773_b13_a13_d13_i13 @atom:773_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:774_b13_a13_d13_i13 @atom:774_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:775_b13_a13_d13_i13 @atom:775_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:776_b84_a84_d84_i84 @atom:776_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:777_b87_a87_d87_i87 @atom:777_b87_a87_d87_i87 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:778_b86_a86_d86_i86 @atom:778_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:779_b86_a86_d86_i86 @atom:779_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:780_b46_a46_d46_i46 @atom:780_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:781_b13_a13_d13_i13 @atom:781_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:782_b3_a3_d3_i3 @atom:782_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:783_b53_a53_d53_i53 @atom:783_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:784_b52_a52_d52_i52 @atom:784_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:785_b54_a54_d54_i54 @atom:785_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:786_b1_a1_d1_i1 @atom:786_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 + pair_coeff @atom:787_b13_a13_d13_i13 @atom:787_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:788_b46_a46_d46_i46 @atom:788_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:789_b13_a13_d13_i13 @atom:789_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:790_b13_a13_d13_i13 @atom:790_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:791_b13_a13_d13_i13 @atom:791_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:792_b13_a13_d13_i13 @atom:792_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:793_b13_a13_d13_i13 @atom:793_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:794_b13_a13_d13_i13 @atom:794_b13_a13_d13_i13 lj/cut/coul/long 0.097 3.5 + pair_coeff @atom:795_b1_a1_d1_i1 @atom:795_b1_a1_d1_i1 lj/cut/coul/long 0.053 2.95 + pair_coeff @atom:796_b13_a13_d13_i13 @atom:796_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25 + pair_coeff @atom:797_b46_a46_d46_i46 @atom:797_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:798_b13_a13_d13_i13 @atom:798_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:799_b13_a13_d13_i13 @atom:799_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:800_b21_a21_d21_i21 @atom:800_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 + pair_coeff @atom:801_b13_a13_d13_i13 @atom:801_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:802_b46_a46_d46_i46 @atom:802_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:803_b13_a13_d13_i13 @atom:803_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:804_b13_a13_d13_i13 @atom:804_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:805_b65_a65_d65_i65 @atom:805_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47 + pair_coeff @atom:806_b13_a13_d13_i13 @atom:806_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:807_b46_a46_d46_i46 @atom:807_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:808_b13_a13_d13_i13 @atom:808_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:809_b13_a13_d13_i13 @atom:809_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:810_b1_a1_d1_i1 @atom:810_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 + pair_coeff @atom:811_b21_a21_d21_i21 @atom:811_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 + pair_coeff @atom:812_b65_a65_d65_i65 @atom:812_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47 + pair_coeff @atom:813_b48_a48_d48_i48 @atom:813_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:814_b20_a20_d20_i20 @atom:814_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 + pair_coeff @atom:815_b13_a13_d13_i13 @atom:815_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:816_b1_a1_d1_i1 @atom:816_b1_a1_d1_i1 lj/cut/coul/long 0.06 2.9 + pair_coeff @atom:817_b24_a24_d24_i24 @atom:817_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:818_b48_a48_d48_i48 @atom:818_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:819_b13_a13_d13_i13 @atom:819_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:820_b3_a3_d3_i3 @atom:820_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:821_b3_a3_d3_i3 @atom:821_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:822_b4_a4_d4_i4 @atom:822_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:823_b24_a24_d24_i24 @atom:823_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:824_b45_a45_d45_i45 @atom:824_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:825_b5_a5_d5_i5 @atom:825_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12 + pair_coeff @atom:826_b7_a7_d7_i7 @atom:826_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 + pair_coeff @atom:827_b13_a13_d13_i13 @atom:827_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:828_b13_a13_d13_i13 @atom:828_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:829_b86_a86_d86_i86 @atom:829_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:830_b86_a86_d86_i86 @atom:830_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:831_b86_a86_d86_i86 @atom:831_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:832_b86_a86_d86_i86 @atom:832_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:833_b48_a48_d48_i48 @atom:833_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:834_b106_a106_d106_i106 @atom:834_b106_a106_d106_i106 lj/cut/coul/long 0.0125 1.96 + pair_coeff @atom:835_b13_a13_d13_i13 @atom:835_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:836_b13_a13_d13_i13 @atom:836_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:837_b13_a13_d13_i13 @atom:837_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:838_b66_a66_d66_i66 @atom:838_b66_a66_d66_i66 lj/cut/coul/long 0.6 3.75 + pair_coeff @atom:839_b46_a46_d46_i46 @atom:839_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:840_b24_a24_d24_i24 @atom:840_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:841_b48_a48_d48_i48 @atom:841_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:842_b48_a48_d48_i48 @atom:842_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:843_b24_a24_d24_i24 @atom:843_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:844_b48_a48_d48_i48 @atom:844_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:845_b3_a3_d3_i3 @atom:845_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:846_b4_a4_d4_i4 @atom:846_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:848_b13_a13_d13_i13 @atom:848_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:849_b13_a13_d13_i13 @atom:849_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:850_b13_a13_d13_i13 @atom:850_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:851_b13_a13_d13_i13 @atom:851_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:852_b46_a46_d46_i46 @atom:852_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:853_b3_a3_d3_i3 @atom:853_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 + pair_coeff @atom:854_b4_a4_d4_i4 @atom:854_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:855_b46_a46_d46_i46 @atom:855_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 + pair_coeff @atom:856_b13_a13_d13_i13 @atom:856_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:857_b13_a13_d13_i13 @atom:857_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:858_b13_a13_d13_i13 @atom:858_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:859_b13_a13_d13_i13 @atom:859_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:860_b13_a13_d13_i13 @atom:860_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:861_b13_a13_d13_i13 @atom:861_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:862_b13_a13_d13_i13 @atom:862_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:863_b13_a13_d13_i13 @atom:863_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:864_b13_a13_d13_i13 @atom:864_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:865_b13_a13_d13_i13 @atom:865_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0 + pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0 + pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0 + pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0 + pair_coeff @atom:870_b45_a45_d45_i45 @atom:870_b45_a45_d45_i45 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:871_b13_a13_d13_i13 @atom:871_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:872_b13_a13_d13_i13 @atom:872_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:873_b13_a13_d13_i13 @atom:873_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:874_b13_a13_d13_i13 @atom:874_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:875_b1_a1_d1_i1 @atom:875_b1_a1_d1_i1 lj/cut/coul/long 0.72 3.08 + pair_coeff @atom:876_b21_a21_d21_i21 @atom:876_b21_a21_d21_i21 lj/cut/coul/long 0.11779 4.18 + pair_coeff @atom:877_b65_a65_d65_i65 @atom:877_b65_a65_d65_i65 lj/cut/coul/long 0.09 4.51 + pair_coeff @atom:878_b66_a66_d66_i66 @atom:878_b66_a66_d66_i66 lj/cut/coul/long 0.07 5.15 + pair_coeff @atom:879_b68_a68_d68_i68 @atom:879_b68_a68_d68_i68 lj/cut/coul/long 0.018279 2.7 + pair_coeff @atom:880_b69_a69_d69_i69 @atom:880_b69_a69_d69_i69 lj/cut/coul/long 0.002772 3.35 + pair_coeff @atom:881_b70_a70_d70_i70 @atom:881_b70_a70_d70_i70 lj/cut/coul/long 0.000328 4.06 + pair_coeff @atom:882_b71_a71_d71_i71 @atom:882_b71_a71_d71_i71 lj/cut/coul/long 0.000171 4.32 + pair_coeff @atom:883_b72_a72_d72_i72 @atom:883_b72_a72_d72_i72 lj/cut/coul/long 8.1e-05 4.82 + pair_coeff @atom:884_b73_a73_d73_i73 @atom:884_b73_a73_d73_i73 lj/cut/coul/long 0.875044 2.91 + pair_coeff @atom:885_b74_a74_d74_i74 @atom:885_b74_a74_d74_i74 lj/cut/coul/long 0.449657 3.47 + pair_coeff @atom:886_b75_a75_d75_i75 @atom:886_b75_a75_d75_i75 lj/cut/coul/long 0.118226 3.82 + pair_coeff @atom:887_b76_a76_d76_i76 @atom:887_b76_a76_d76_i76 lj/cut/coul/long 0.047096 4.18 + pair_coeff @atom:888_b13_a13_d13_i13 @atom:888_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:889_b13_a13_d13_i13 @atom:889_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:890_b13_a13_d13_i13 @atom:890_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:891_b13_a13_d13_i13 @atom:891_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:892_b46_a46_d46_i46 @atom:892_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 + pair_coeff @atom:893_b53_a53_d53_i53 @atom:893_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:894_b48_a48_d48_i48 @atom:894_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:895_b53_a53_d53_i53 @atom:895_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 + pair_coeff @atom:896_b48_a48_d48_i48 @atom:896_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 + pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109 lj/cut/coul/long 0.076 3.55 + pair_coeff @atom:899_b46_a46_d46_i46 @atom:899_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 + pair_coeff @atom:900_b47_a47_d47_i47 @atom:900_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:901_b47_a47_d47_i47 @atom:901_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:902_b47_a47_d47_i47 @atom:902_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:905_b4_a4_d4_i4 @atom:905_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 + pair_coeff @atom:906_b13_a13_d13_i13 @atom:906_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + } #(end of pair_coeffs) + + + + # ------- Bonded Interactions: ------- + # http://lammps.sandia.gov/doc/bond_harmonic.html + # Syntax: + # bond_coeff BondTypeName BondStyle parameters... + + write_once("In Settings") { + bond_coeff @bond:1-2 harmonic 367.0 1.38 + bond_coeff @bond:1-3 harmonic 420.0 1.357 + bond_coeff @bond:1-13 harmonic 367.0 1.36 + bond_coeff @bond:1-19 harmonic 450.0 1.279 + bond_coeff @bond:1-25 harmonic 300.0 0.3 + bond_coeff @bond:1-47 harmonic 420.0 1.34 + bond_coeff @bond:1-48 harmonic 420.0 1.354 + bond_coeff @bond:1-82 harmonic 420.0 1.354 + bond_coeff @bond:1-83 harmonic 420.0 1.354 + bond_coeff @bond:1-84 harmonic 420.0 1.354 + bond_coeff @bond:1-87 harmonic 420.0 1.354 + bond_coeff @bond:1-88 harmonic 420.0 1.354 + bond_coeff @bond:1-108 harmonic 461.0 1.57 + bond_coeff @bond:2-2 harmonic 260.0 1.526 + bond_coeff @bond:2-3 harmonic 317.0 1.522 + bond_coeff @bond:2-5 harmonic 386.0 1.425 + bond_coeff @bond:2-6 harmonic 260.0 1.526 + bond_coeff @bond:2-10 harmonic 260.0 1.526 + bond_coeff @bond:2-11 harmonic 317.0 1.5 + bond_coeff @bond:2-12 harmonic 317.0 1.51 + bond_coeff @bond:2-13 harmonic 260.0 1.526 + bond_coeff @bond:2-14 harmonic 317.0 1.5 + bond_coeff @bond:2-15 harmonic 222.0 1.81 + bond_coeff @bond:2-16 harmonic 222.0 1.81 + bond_coeff @bond:2-20 harmonic 320.0 1.425 + bond_coeff @bond:2-24 harmonic 337.0 1.449 + bond_coeff @bond:2-44 harmonic 382.0 1.448 + bond_coeff @bond:2-48 harmonic 317.0 1.51 + bond_coeff @bond:2-51 harmonic 260.0 1.526 + bond_coeff @bond:2-53 harmonic 367.0 1.471 + bond_coeff @bond:2-55 harmonic 337.0 1.463 + bond_coeff @bond:2-80 harmonic 317.0 1.495 + bond_coeff @bond:3-3 harmonic 350.0 1.51 + bond_coeff @bond:3-4 harmonic 570.0 1.229 + bond_coeff @bond:3-5 harmonic 450.0 1.364 + bond_coeff @bond:3-6 harmonic 317.0 1.522 + bond_coeff @bond:3-10 harmonic 317.0 1.522 + bond_coeff @bond:3-12 harmonic 469.0 1.4 + bond_coeff @bond:3-13 harmonic 317.0 1.522 + bond_coeff @bond:3-19 harmonic 400.0 1.444 + bond_coeff @bond:3-20 harmonic 214.0 1.327 + bond_coeff @bond:3-21 harmonic 300.0 1.79 + bond_coeff @bond:3-24 harmonic 490.0 1.335 + bond_coeff @bond:3-44 harmonic 317.0 1.522 + bond_coeff @bond:3-46 harmonic 340.0 1.09 + bond_coeff @bond:3-47 harmonic 410.0 1.444 + bond_coeff @bond:3-48 harmonic 400.0 1.49 + bond_coeff @bond:3-50 harmonic 385.0 1.46 + bond_coeff @bond:3-52 harmonic 656.0 1.25 + bond_coeff @bond:3-56 harmonic 457.0 1.358 + bond_coeff @bond:3-57 harmonic 418.0 1.388 + bond_coeff @bond:3-60 harmonic 447.0 1.419 + bond_coeff @bond:3-65 harmonic 300.0 1.98 + bond_coeff @bond:3-84 harmonic 400.0 1.49 + bond_coeff @bond:3-86 harmonic 385.0 1.46 + bond_coeff @bond:3-105 harmonic 424.0 1.383 + bond_coeff @bond:3-107 harmonic 490.0 1.335 + bond_coeff @bond:4-25 harmonic 553.0 0.3 + bond_coeff @bond:4-64 harmonic 525.0 1.48 + bond_coeff @bond:4-89 harmonic 570.0 1.229 + bond_coeff @bond:4-110 harmonic 700.0 1.171 + bond_coeff @bond:5-6 harmonic 386.0 1.425 + bond_coeff @bond:5-7 harmonic 553.0 0.945 + bond_coeff @bond:5-10 harmonic 386.0 1.425 + bond_coeff @bond:5-13 harmonic 320.0 1.41 + bond_coeff @bond:5-20 harmonic 250.0 1.47 + bond_coeff @bond:5-24 harmonic 400.0 1.38 + bond_coeff @bond:5-25 harmonic 340.0 0.3 + bond_coeff @bond:5-44 harmonic 320.0 1.45 + bond_coeff @bond:5-47 harmonic 450.0 1.37 + bond_coeff @bond:5-48 harmonic 450.0 1.364 + bond_coeff @bond:5-51 harmonic 320.0 1.38 + bond_coeff @bond:5-64 harmonic 230.0 1.61 + bond_coeff @bond:5-79 harmonic 450.0 1.67 + bond_coeff @bond:5-106 harmonic 94.0 1.8 + bond_coeff @bond:5-108 harmonic 374.0 1.64 + bond_coeff @bond:6-6 harmonic 260.0 1.526 + bond_coeff @bond:6-10 harmonic 260.0 1.526 + bond_coeff @bond:6-11 harmonic 317.0 1.5 + bond_coeff @bond:6-13 harmonic 260.0 1.526 + bond_coeff @bond:6-14 harmonic 317.0 1.5 + bond_coeff @bond:6-15 harmonic 222.0 1.81 + bond_coeff @bond:6-16 harmonic 222.0 1.81 + bond_coeff @bond:6-20 harmonic 320.0 1.425 + bond_coeff @bond:6-24 harmonic 337.0 1.449 + bond_coeff @bond:6-44 harmonic 382.0 1.448 + bond_coeff @bond:6-47 harmonic 317.0 1.51 + bond_coeff @bond:6-51 harmonic 260.0 1.526 + bond_coeff @bond:6-53 harmonic 367.0 1.471 + bond_coeff @bond:6-55 harmonic 337.0 1.463 + bond_coeff @bond:6-79 harmonic 222.0 1.81 + bond_coeff @bond:6-105 harmonic 337.0 1.475 + bond_coeff @bond:7-20 harmonic 553.0 0.945 + bond_coeff @bond:7-25 harmonic 340.0 0.1 + bond_coeff @bond:9-9 harmonic 530.0 1.34 + bond_coeff @bond:9-11 harmonic 530.0 1.34 + bond_coeff @bond:9-14 harmonic 530.0 1.34 + bond_coeff @bond:10-10 harmonic 260.0 1.526 + bond_coeff @bond:10-11 harmonic 317.0 1.5 + bond_coeff @bond:10-14 harmonic 317.0 1.5 + bond_coeff @bond:10-20 harmonic 320.0 1.425 + bond_coeff @bond:10-24 harmonic 337.0 1.449 + bond_coeff @bond:10-44 harmonic 382.0 1.448 + bond_coeff @bond:10-105 harmonic 337.0 1.475 + bond_coeff @bond:11-11 harmonic 530.0 1.34 + bond_coeff @bond:11-13 harmonic 317.0 1.5 + bond_coeff @bond:11-14 harmonic 530.0 1.34 + bond_coeff @bond:11-79 harmonic 222.0 1.76 + bond_coeff @bond:12-12 harmonic 469.0 1.4 + bond_coeff @bond:12-48 harmonic 469.0 1.4 + bond_coeff @bond:12-60 harmonic 469.0 1.4 + bond_coeff @bond:12-81 harmonic 469.0 1.4 + bond_coeff @bond:13-13 harmonic 268.0 1.529 + bond_coeff @bond:13-14 harmonic 317.0 1.5 + bond_coeff @bond:13-15 harmonic 222.0 1.81 + bond_coeff @bond:13-16 harmonic 222.0 1.81 + bond_coeff @bond:13-18 harmonic 390.0 1.43 + bond_coeff @bond:13-19 harmonic 390.0 1.47 + bond_coeff @bond:13-20 harmonic 320.0 1.41 + bond_coeff @bond:13-21 harmonic 245.0 1.781 + bond_coeff @bond:13-22 harmonic 340.0 1.79 + bond_coeff @bond:13-24 harmonic 337.0 1.449 + bond_coeff @bond:13-25 harmonic 340.0 0.3 + bond_coeff @bond:13-44 harmonic 382.0 1.448 + bond_coeff @bond:13-46 harmonic 340.0 1.09 + bond_coeff @bond:13-47 harmonic 317.0 1.51 + bond_coeff @bond:13-48 harmonic 317.0 1.51 + bond_coeff @bond:13-50 harmonic 317.0 1.51 + bond_coeff @bond:13-51 harmonic 268.0 1.529 + bond_coeff @bond:13-53 harmonic 367.0 1.471 + bond_coeff @bond:13-55 harmonic 337.0 1.463 + bond_coeff @bond:13-56 harmonic 337.0 1.449 + bond_coeff @bond:13-57 harmonic 337.0 1.475 + bond_coeff @bond:13-60 harmonic 317.0 1.51 + bond_coeff @bond:13-64 harmonic 212.0 1.843 + bond_coeff @bond:13-65 harmonic 245.0 1.945 + bond_coeff @bond:13-66 harmonic 200.0 2.19 + bond_coeff @bond:13-79 harmonic 340.0 1.77 + bond_coeff @bond:13-80 harmonic 317.0 1.495 + bond_coeff @bond:13-83 harmonic 317.0 1.504 + bond_coeff @bond:13-84 harmonic 317.0 1.504 + bond_coeff @bond:13-85 harmonic 317.0 1.504 + bond_coeff @bond:13-87 harmonic 317.0 1.495 + bond_coeff @bond:13-90 harmonic 337.0 1.449 + bond_coeff @bond:13-91 harmonic 280.0 1.51 + bond_coeff @bond:13-95 harmonic 532.8 1.46 + bond_coeff @bond:13-101 harmonic 382.0 1.448 + bond_coeff @bond:13-102 harmonic 375.0 1.49 + bond_coeff @bond:13-104 harmonic 212.0 1.82 + bond_coeff @bond:13-105 harmonic 337.0 1.475 + bond_coeff @bond:13-107 harmonic 337.0 1.449 + bond_coeff @bond:13-108 harmonic 187.0 1.86 + bond_coeff @bond:13-109 harmonic 317.0 1.51 + bond_coeff @bond:14-14 harmonic 530.0 1.34 + bond_coeff @bond:15-17 harmonic 274.0 1.336 + bond_coeff @bond:15-48 harmonic 250.0 1.74 + bond_coeff @bond:16-16 harmonic 166.0 2.038 + bond_coeff @bond:16-19 harmonic 300.0 1.685 + bond_coeff @bond:16-24 harmonic 250.0 1.73 + bond_coeff @bond:16-25 harmonic 340.0 0.5 + bond_coeff @bond:16-47 harmonic 250.0 1.76 + bond_coeff @bond:16-48 harmonic 250.0 1.76 + bond_coeff @bond:16-61 harmonic 250.0 1.73 + bond_coeff @bond:16-82 harmonic 250.0 1.76 + bond_coeff @bond:16-84 harmonic 250.0 1.74 + bond_coeff @bond:16-91 harmonic 222.0 1.81 + bond_coeff @bond:16-108 harmonic 144.0 2.15 + bond_coeff @bond:17-25 harmonic 340.0 0.1 + bond_coeff @bond:18-18 harmonic 550.0 1.12 + bond_coeff @bond:18-19 harmonic 650.0 1.157 + bond_coeff @bond:18-48 harmonic 400.0 1.41 + bond_coeff @bond:18-56 harmonic 550.0 1.24 + bond_coeff @bond:19-19 harmonic 1150.0 1.21 + bond_coeff @bond:19-21 harmonic 330.0 1.637 + bond_coeff @bond:19-46 harmonic 420.0 1.08 + bond_coeff @bond:19-47 harmonic 400.0 1.426 + bond_coeff @bond:19-48 harmonic 400.0 1.451 + bond_coeff @bond:19-50 harmonic 400.0 1.426 + bond_coeff @bond:19-65 harmonic 330.0 1.784 + bond_coeff @bond:19-88 harmonic 400.0 1.451 + bond_coeff @bond:19-91 harmonic 400.0 1.451 + bond_coeff @bond:20-20 harmonic 250.0 1.47 + bond_coeff @bond:20-21 harmonic 200.0 1.69 + bond_coeff @bond:20-24 harmonic 320.0 1.45 + bond_coeff @bond:20-25 harmonic 340.0 0.3 + bond_coeff @bond:20-44 harmonic 320.0 1.45 + bond_coeff @bond:20-47 harmonic 450.0 1.37 + bond_coeff @bond:20-48 harmonic 450.0 1.364 + bond_coeff @bond:20-51 harmonic 320.0 1.38 + bond_coeff @bond:20-60 harmonic 340.0 1.36 + bond_coeff @bond:20-61 harmonic 462.0 1.399 + bond_coeff @bond:20-64 harmonic 230.0 1.61 + bond_coeff @bond:20-82 harmonic 462.0 1.357 + bond_coeff @bond:20-84 harmonic 340.0 1.36 + bond_coeff @bond:20-108 harmonic 374.0 1.64 + bond_coeff @bond:21-25 harmonic 300.0 0.3 + bond_coeff @bond:21-47 harmonic 300.0 1.725 + bond_coeff @bond:21-48 harmonic 300.0 1.725 + bond_coeff @bond:21-82 harmonic 300.0 1.725 + bond_coeff @bond:21-83 harmonic 300.0 1.725 + bond_coeff @bond:21-84 harmonic 300.0 1.725 + bond_coeff @bond:21-87 harmonic 300.0 1.725 + bond_coeff @bond:21-88 harmonic 300.0 1.725 + bond_coeff @bond:21-108 harmonic 223.0 2.02 + bond_coeff @bond:22-23 harmonic 700.0 1.53 + bond_coeff @bond:22-25 harmonic 340.0 0.5 + bond_coeff @bond:23-25 harmonic 340.0 0.3 + bond_coeff @bond:23-79 harmonic 700.0 1.44 + bond_coeff @bond:24-25 harmonic 367.0 0.3 + bond_coeff @bond:24-45 harmonic 434.0 1.01 + bond_coeff @bond:24-48 harmonic 427.0 1.381 + bond_coeff @bond:24-59 harmonic 427.0 1.381 + bond_coeff @bond:24-79 harmonic 434.0 1.67 + bond_coeff @bond:24-84 harmonic 427.0 1.381 + bond_coeff @bond:24-88 harmonic 427.0 1.381 + bond_coeff @bond:24-91 harmonic 337.0 1.449 + bond_coeff @bond:24-103 harmonic 500.0 1.27 + bond_coeff @bond:24-106 harmonic 40.0 2.05 + bond_coeff @bond:25-25 harmonic 340.0 0.3 + bond_coeff @bond:25-44 harmonic 340.0 0.3 + bond_coeff @bond:25-45 harmonic 340.0 0.1 + bond_coeff @bond:25-46 harmonic 340.0 0.3 + bond_coeff @bond:25-47 harmonic 340.0 0.3 + bond_coeff @bond:25-48 harmonic 367.0 0.3 + bond_coeff @bond:25-49 harmonic 340.0 0.3 + bond_coeff @bond:25-53 harmonic 340.0 0.3 + bond_coeff @bond:25-56 harmonic 367.0 0.3 + bond_coeff @bond:25-61 harmonic 367.0 0.3 + bond_coeff @bond:25-65 harmonic 300.0 0.3 + bond_coeff @bond:25-103 harmonic 340.0 0.1 + bond_coeff @bond:31-32 harmonic 600.0 0.9572 + bond_coeff @bond:31-33 harmonic 900.0 0.15 + bond_coeff @bond:31-106 harmonic 40.0 2.05 + bond_coeff @bond:34-35 harmonic 529.6 0.9572 + bond_coeff @bond:36-37 harmonic 600.0 0.9572 + bond_coeff @bond:36-38 harmonic 900.0 0.175 + bond_coeff @bond:39-40 harmonic 600.0 0.9572 + bond_coeff @bond:39-41 harmonic 900.0 0.7 + bond_coeff @bond:42-43 harmonic 600.0 1.0 + bond_coeff @bond:44-44 harmonic 350.0 1.445 + bond_coeff @bond:44-45 harmonic 434.0 1.01 + bond_coeff @bond:44-48 harmonic 481.0 1.34 + bond_coeff @bond:44-79 harmonic 340.0 1.77 + bond_coeff @bond:44-91 harmonic 382.0 1.448 + bond_coeff @bond:44-108 harmonic 266.0 1.74 + bond_coeff @bond:45-53 harmonic 434.0 1.01 + bond_coeff @bond:45-55 harmonic 434.0 1.01 + bond_coeff @bond:45-56 harmonic 434.0 1.01 + bond_coeff @bond:45-57 harmonic 434.0 1.01 + bond_coeff @bond:45-101 harmonic 434.0 1.01 + bond_coeff @bond:45-105 harmonic 434.0 1.01 + bond_coeff @bond:45-108 harmonic 166.0 1.48 + bond_coeff @bond:46-47 harmonic 340.0 1.08 + bond_coeff @bond:46-50 harmonic 340.0 1.08 + bond_coeff @bond:46-51 harmonic 340.0 1.09 + bond_coeff @bond:46-80 harmonic 340.0 1.08 + bond_coeff @bond:46-91 harmonic 340.0 1.088 + bond_coeff @bond:46-95 harmonic 532.8 1.084 + bond_coeff @bond:46-108 harmonic 166.0 1.48 + bond_coeff @bond:46-109 harmonic 340.0 1.08 + bond_coeff @bond:47-47 harmonic 549.0 1.34 + bond_coeff @bond:47-48 harmonic 427.0 1.433 + bond_coeff @bond:47-50 harmonic 549.0 1.34 + bond_coeff @bond:47-57 harmonic 448.0 1.365 + bond_coeff @bond:47-58 harmonic 367.0 1.08 + bond_coeff @bond:47-65 harmonic 300.0 1.9 + bond_coeff @bond:47-66 harmonic 250.0 2.08 + bond_coeff @bond:47-86 harmonic 385.0 1.46 + bond_coeff @bond:47-91 harmonic 317.0 1.51 + bond_coeff @bond:47-105 harmonic 448.0 1.365 + bond_coeff @bond:47-110 harmonic 700.0 1.305 + bond_coeff @bond:48-48 harmonic 469.0 1.4 + bond_coeff @bond:48-49 harmonic 367.0 1.08 + bond_coeff @bond:48-50 harmonic 427.0 1.433 + bond_coeff @bond:48-53 harmonic 400.0 1.45 + bond_coeff @bond:48-55 harmonic 481.0 1.34 + bond_coeff @bond:48-56 harmonic 483.0 1.339 + bond_coeff @bond:48-57 harmonic 427.0 1.381 + bond_coeff @bond:48-60 harmonic 469.0 1.404 + bond_coeff @bond:48-61 harmonic 414.0 1.391 + bond_coeff @bond:48-64 harmonic 220.0 1.78 + bond_coeff @bond:48-65 harmonic 300.0 1.87 + bond_coeff @bond:48-66 harmonic 250.0 2.08 + bond_coeff @bond:48-79 harmonic 340.0 1.77 + bond_coeff @bond:48-81 harmonic 469.0 1.4 + bond_coeff @bond:48-84 harmonic 546.0 1.367 + bond_coeff @bond:48-86 harmonic 469.0 1.4 + bond_coeff @bond:48-88 harmonic 469.0 1.421 + bond_coeff @bond:48-91 harmonic 317.0 1.49 + bond_coeff @bond:48-101 harmonic 382.0 1.385 + bond_coeff @bond:48-102 harmonic 400.0 1.46 + bond_coeff @bond:48-109 harmonic 427.0 1.433 + bond_coeff @bond:49-59 harmonic 367.0 1.08 + bond_coeff @bond:49-62 harmonic 340.0 1.08 + bond_coeff @bond:49-82 harmonic 367.0 1.08 + bond_coeff @bond:49-83 harmonic 367.0 1.08 + bond_coeff @bond:49-84 harmonic 367.0 1.08 + bond_coeff @bond:49-85 harmonic 367.0 1.08 + bond_coeff @bond:49-87 harmonic 367.0 1.08 + bond_coeff @bond:49-88 harmonic 367.0 1.08 + bond_coeff @bond:50-50 harmonic 385.0 1.46 + bond_coeff @bond:50-56 harmonic 457.0 1.29 + bond_coeff @bond:50-84 harmonic 549.0 1.365 + bond_coeff @bond:50-109 harmonic 385.0 1.46 + bond_coeff @bond:51-105 harmonic 337.0 1.475 + bond_coeff @bond:52-64 harmonic 525.0 1.48 + bond_coeff @bond:53-54 harmonic 434.0 1.01 + bond_coeff @bond:54-55 harmonic 434.0 1.01 + bond_coeff @bond:55-59 harmonic 481.0 1.34 + bond_coeff @bond:55-82 harmonic 481.0 1.34 + bond_coeff @bond:56-56 harmonic 500.0 1.32 + bond_coeff @bond:56-59 harmonic 502.0 1.324 + bond_coeff @bond:56-60 harmonic 461.0 1.354 + bond_coeff @bond:56-82 harmonic 461.0 1.354 + bond_coeff @bond:56-86 harmonic 483.0 1.339 + bond_coeff @bond:56-103 harmonic 550.0 1.21 + bond_coeff @bond:56-109 harmonic 457.0 1.29 + bond_coeff @bond:57-60 harmonic 436.0 1.374 + bond_coeff @bond:57-61 harmonic 400.0 1.349 + bond_coeff @bond:57-62 harmonic 440.0 1.371 + bond_coeff @bond:57-81 harmonic 428.0 1.38 + bond_coeff @bond:57-82 harmonic 477.0 1.343 + bond_coeff @bond:57-84 harmonic 427.0 1.381 + bond_coeff @bond:57-85 harmonic 427.0 1.381 + bond_coeff @bond:57-86 harmonic 385.0 1.44 + bond_coeff @bond:58-83 harmonic 367.0 1.08 + bond_coeff @bond:58-84 harmonic 367.0 1.08 + bond_coeff @bond:59-63 harmonic 367.0 1.08 + bond_coeff @bond:60-60 harmonic 520.0 1.37 + bond_coeff @bond:60-61 harmonic 414.0 1.391 + bond_coeff @bond:60-80 harmonic 388.0 1.459 + bond_coeff @bond:60-81 harmonic 447.0 1.419 + bond_coeff @bond:60-87 harmonic 469.0 1.424 + bond_coeff @bond:60-105 harmonic 436.0 1.374 + bond_coeff @bond:61-61 harmonic 400.0 1.28 + bond_coeff @bond:61-62 harmonic 529.0 1.304 + bond_coeff @bond:61-82 harmonic 488.0 1.335 + bond_coeff @bond:61-83 harmonic 410.0 1.394 + bond_coeff @bond:61-84 harmonic 410.0 1.394 + bond_coeff @bond:61-88 harmonic 410.0 1.32 + bond_coeff @bond:62-63 harmonic 367.0 1.08 + bond_coeff @bond:62-105 harmonic 440.0 1.371 + bond_coeff @bond:63-82 harmonic 367.0 1.08 + bond_coeff @bond:64-108 harmonic 108.0 2.25 + bond_coeff @bond:65-82 harmonic 300.0 1.87 + bond_coeff @bond:65-83 harmonic 300.0 1.87 + bond_coeff @bond:65-84 harmonic 300.0 1.87 + bond_coeff @bond:65-87 harmonic 300.0 1.87 + bond_coeff @bond:65-88 harmonic 300.0 1.87 + bond_coeff @bond:65-108 harmonic 151.0 2.19 + bond_coeff @bond:66-82 harmonic 250.0 2.08 + bond_coeff @bond:66-83 harmonic 250.0 2.08 + bond_coeff @bond:66-84 harmonic 250.0 2.08 + bond_coeff @bond:66-87 harmonic 250.0 2.08 + bond_coeff @bond:66-88 harmonic 250.0 2.08 + bond_coeff @bond:66-108 harmonic 108.0 2.44 + bond_coeff @bond:77-78 harmonic 500.0 1.8 + bond_coeff @bond:80-84 harmonic 546.0 1.352 + bond_coeff @bond:82-86 harmonic 385.0 1.46 + bond_coeff @bond:82-87 harmonic 520.0 1.37 + bond_coeff @bond:83-84 harmonic 520.0 1.37 + bond_coeff @bond:83-86 harmonic 385.0 1.46 + bond_coeff @bond:84-84 harmonic 512.0 1.375 + bond_coeff @bond:84-86 harmonic 385.0 1.46 + bond_coeff @bond:84-87 harmonic 546.0 1.367 + bond_coeff @bond:84-88 harmonic 520.0 1.37 + bond_coeff @bond:85-85 harmonic 520.0 1.37 + bond_coeff @bond:86-86 harmonic 385.0 1.46 + bond_coeff @bond:86-87 harmonic 385.0 1.46 + bond_coeff @bond:86-88 harmonic 385.0 1.46 + bond_coeff @bond:87-87 harmonic 469.0 1.424 + bond_coeff @bond:87-88 harmonic 469.0 1.424 + bond_coeff @bond:89-90 harmonic 490.0 1.335 + bond_coeff @bond:89-91 harmonic 317.0 1.522 + bond_coeff @bond:90-91 harmonic 337.0 1.449 + bond_coeff @bond:91-91 harmonic 260.0 1.52 + bond_coeff @bond:102-103 harmonic 550.0 1.225 + bond_coeff @bond:108-108 harmonic 94.0 2.32 + bond_coeff @bond:109-109 harmonic 549.0 1.345 + } #(end of bond_coeffs) + + # Rules for assigning bond types by atom type: + # BondTypeName AtomType1 AtomType2 + # (* = wildcard) + + write_once("Data Bonds By Type") { + @bond:1-2 @atom:*_b1_a*_d*_i* @atom:*_b2_a*_d*_i* + @bond:1-3 @atom:*_b1_a*_d*_i* @atom:*_b3_a*_d*_i* + @bond:1-13 @atom:*_b1_a*_d*_i* @atom:*_b13_a*_d*_i* + @bond:1-19 @atom:*_b1_a*_d*_i* @atom:*_b19_a*_d*_i* + @bond:1-25 @atom:*_b1_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:1-47 @atom:*_b1_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:1-48 @atom:*_b1_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:1-82 @atom:*_b1_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:1-83 @atom:*_b1_a*_d*_i* @atom:*_b83_a*_d*_i* + @bond:1-84 @atom:*_b1_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:1-87 @atom:*_b1_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:1-88 @atom:*_b1_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:1-108 @atom:*_b1_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:2-2 @atom:*_b2_a*_d*_i* @atom:*_b2_a*_d*_i* + @bond:2-3 @atom:*_b2_a*_d*_i* @atom:*_b3_a*_d*_i* + @bond:2-5 @atom:*_b2_a*_d*_i* @atom:*_b5_a*_d*_i* + @bond:2-6 @atom:*_b2_a*_d*_i* @atom:*_b6_a*_d*_i* + @bond:2-10 @atom:*_b2_a*_d*_i* @atom:*_b10_a*_d*_i* + @bond:2-11 @atom:*_b2_a*_d*_i* @atom:*_b11_a*_d*_i* + @bond:2-12 @atom:*_b2_a*_d*_i* @atom:*_b12_a*_d*_i* + @bond:2-13 @atom:*_b2_a*_d*_i* @atom:*_b13_a*_d*_i* + @bond:2-14 @atom:*_b2_a*_d*_i* @atom:*_b14_a*_d*_i* + @bond:2-15 @atom:*_b2_a*_d*_i* @atom:*_b15_a*_d*_i* + @bond:2-16 @atom:*_b2_a*_d*_i* @atom:*_b16_a*_d*_i* + @bond:2-20 @atom:*_b2_a*_d*_i* @atom:*_b20_a*_d*_i* + @bond:2-24 @atom:*_b2_a*_d*_i* @atom:*_b24_a*_d*_i* + @bond:2-44 @atom:*_b2_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:2-48 @atom:*_b2_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:2-51 @atom:*_b2_a*_d*_i* @atom:*_b51_a*_d*_i* + @bond:2-53 @atom:*_b2_a*_d*_i* @atom:*_b53_a*_d*_i* + @bond:2-55 @atom:*_b2_a*_d*_i* @atom:*_b55_a*_d*_i* + @bond:2-80 @atom:*_b2_a*_d*_i* @atom:*_b80_a*_d*_i* + @bond:3-3 @atom:*_b3_a*_d*_i* @atom:*_b3_a*_d*_i* + @bond:3-4 @atom:*_b3_a*_d*_i* @atom:*_b4_a*_d*_i* + @bond:3-5 @atom:*_b3_a*_d*_i* @atom:*_b5_a*_d*_i* + @bond:3-6 @atom:*_b3_a*_d*_i* @atom:*_b6_a*_d*_i* + @bond:3-10 @atom:*_b3_a*_d*_i* @atom:*_b10_a*_d*_i* + @bond:3-12 @atom:*_b3_a*_d*_i* @atom:*_b12_a*_d*_i* + @bond:3-13 @atom:*_b3_a*_d*_i* @atom:*_b13_a*_d*_i* + @bond:3-19 @atom:*_b3_a*_d*_i* @atom:*_b19_a*_d*_i* + @bond:3-20 @atom:*_b3_a*_d*_i* @atom:*_b20_a*_d*_i* + @bond:3-21 @atom:*_b3_a*_d*_i* @atom:*_b21_a*_d*_i* + @bond:3-24 @atom:*_b3_a*_d*_i* @atom:*_b24_a*_d*_i* + @bond:3-44 @atom:*_b3_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:3-46 @atom:*_b3_a*_d*_i* @atom:*_b46_a*_d*_i* + @bond:3-47 @atom:*_b3_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:3-48 @atom:*_b3_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:3-50 @atom:*_b3_a*_d*_i* @atom:*_b50_a*_d*_i* + @bond:3-52 @atom:*_b3_a*_d*_i* @atom:*_b52_a*_d*_i* + @bond:3-56 @atom:*_b3_a*_d*_i* @atom:*_b56_a*_d*_i* + @bond:3-57 @atom:*_b3_a*_d*_i* @atom:*_b57_a*_d*_i* + @bond:3-60 @atom:*_b3_a*_d*_i* @atom:*_b60_a*_d*_i* + @bond:3-65 @atom:*_b3_a*_d*_i* @atom:*_b65_a*_d*_i* + @bond:3-84 @atom:*_b3_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:3-86 @atom:*_b3_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:3-105 @atom:*_b3_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:3-107 @atom:*_b3_a*_d*_i* @atom:*_b107_a*_d*_i* + @bond:4-25 @atom:*_b4_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:4-64 @atom:*_b4_a*_d*_i* @atom:*_b64_a*_d*_i* + @bond:4-89 @atom:*_b4_a*_d*_i* @atom:*_b89_a*_d*_i* + @bond:4-110 @atom:*_b4_a*_d*_i* @atom:*_b110_a*_d*_i* + @bond:5-6 @atom:*_b5_a*_d*_i* @atom:*_b6_a*_d*_i* + @bond:5-7 @atom:*_b5_a*_d*_i* @atom:*_b7_a*_d*_i* + @bond:5-10 @atom:*_b5_a*_d*_i* @atom:*_b10_a*_d*_i* + @bond:5-13 @atom:*_b5_a*_d*_i* @atom:*_b13_a*_d*_i* + @bond:5-20 @atom:*_b5_a*_d*_i* @atom:*_b20_a*_d*_i* + @bond:5-24 @atom:*_b5_a*_d*_i* @atom:*_b24_a*_d*_i* + @bond:5-25 @atom:*_b5_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:5-44 @atom:*_b5_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:5-47 @atom:*_b5_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:5-48 @atom:*_b5_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:5-51 @atom:*_b5_a*_d*_i* @atom:*_b51_a*_d*_i* + @bond:5-64 @atom:*_b5_a*_d*_i* @atom:*_b64_a*_d*_i* + @bond:5-79 @atom:*_b5_a*_d*_i* @atom:*_b79_a*_d*_i* + @bond:5-106 @atom:*_b5_a*_d*_i* @atom:*_b106_a*_d*_i* + @bond:5-108 @atom:*_b5_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:6-6 @atom:*_b6_a*_d*_i* @atom:*_b6_a*_d*_i* + @bond:6-10 @atom:*_b6_a*_d*_i* @atom:*_b10_a*_d*_i* + @bond:6-11 @atom:*_b6_a*_d*_i* @atom:*_b11_a*_d*_i* + @bond:6-13 @atom:*_b6_a*_d*_i* @atom:*_b13_a*_d*_i* + @bond:6-14 @atom:*_b6_a*_d*_i* @atom:*_b14_a*_d*_i* + @bond:6-15 @atom:*_b6_a*_d*_i* @atom:*_b15_a*_d*_i* + @bond:6-16 @atom:*_b6_a*_d*_i* @atom:*_b16_a*_d*_i* + @bond:6-20 @atom:*_b6_a*_d*_i* @atom:*_b20_a*_d*_i* + @bond:6-24 @atom:*_b6_a*_d*_i* @atom:*_b24_a*_d*_i* + @bond:6-44 @atom:*_b6_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:6-47 @atom:*_b6_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:6-51 @atom:*_b6_a*_d*_i* @atom:*_b51_a*_d*_i* + @bond:6-53 @atom:*_b6_a*_d*_i* @atom:*_b53_a*_d*_i* + @bond:6-55 @atom:*_b6_a*_d*_i* @atom:*_b55_a*_d*_i* + @bond:6-79 @atom:*_b6_a*_d*_i* @atom:*_b79_a*_d*_i* + @bond:6-105 @atom:*_b6_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:7-20 @atom:*_b7_a*_d*_i* @atom:*_b20_a*_d*_i* + @bond:7-25 @atom:*_b7_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:9-9 @atom:*_b9_a*_d*_i* @atom:*_b9_a*_d*_i* + @bond:9-11 @atom:*_b9_a*_d*_i* @atom:*_b11_a*_d*_i* + @bond:9-14 @atom:*_b9_a*_d*_i* @atom:*_b14_a*_d*_i* + @bond:10-10 @atom:*_b10_a*_d*_i* @atom:*_b10_a*_d*_i* + @bond:10-11 @atom:*_b10_a*_d*_i* @atom:*_b11_a*_d*_i* + @bond:10-14 @atom:*_b10_a*_d*_i* @atom:*_b14_a*_d*_i* + @bond:10-20 @atom:*_b10_a*_d*_i* @atom:*_b20_a*_d*_i* + @bond:10-24 @atom:*_b10_a*_d*_i* @atom:*_b24_a*_d*_i* + @bond:10-44 @atom:*_b10_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:10-105 @atom:*_b10_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:11-11 @atom:*_b11_a*_d*_i* @atom:*_b11_a*_d*_i* + @bond:11-13 @atom:*_b11_a*_d*_i* @atom:*_b13_a*_d*_i* + @bond:11-14 @atom:*_b11_a*_d*_i* @atom:*_b14_a*_d*_i* + @bond:11-79 @atom:*_b11_a*_d*_i* @atom:*_b79_a*_d*_i* + @bond:12-12 @atom:*_b12_a*_d*_i* @atom:*_b12_a*_d*_i* + @bond:12-48 @atom:*_b12_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:12-60 @atom:*_b12_a*_d*_i* @atom:*_b60_a*_d*_i* + @bond:12-81 @atom:*_b12_a*_d*_i* @atom:*_b81_a*_d*_i* + @bond:13-13 @atom:*_b13_a*_d*_i* @atom:*_b13_a*_d*_i* + @bond:13-14 @atom:*_b13_a*_d*_i* @atom:*_b14_a*_d*_i* + @bond:13-15 @atom:*_b13_a*_d*_i* @atom:*_b15_a*_d*_i* + @bond:13-16 @atom:*_b13_a*_d*_i* @atom:*_b16_a*_d*_i* + @bond:13-18 @atom:*_b13_a*_d*_i* @atom:*_b18_a*_d*_i* + @bond:13-19 @atom:*_b13_a*_d*_i* @atom:*_b19_a*_d*_i* + @bond:13-20 @atom:*_b13_a*_d*_i* @atom:*_b20_a*_d*_i* + @bond:13-21 @atom:*_b13_a*_d*_i* @atom:*_b21_a*_d*_i* + @bond:13-22 @atom:*_b13_a*_d*_i* @atom:*_b22_a*_d*_i* + @bond:13-24 @atom:*_b13_a*_d*_i* @atom:*_b24_a*_d*_i* + @bond:13-25 @atom:*_b13_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:13-44 @atom:*_b13_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:13-46 @atom:*_b13_a*_d*_i* @atom:*_b46_a*_d*_i* + @bond:13-47 @atom:*_b13_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:13-48 @atom:*_b13_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:13-50 @atom:*_b13_a*_d*_i* @atom:*_b50_a*_d*_i* + @bond:13-51 @atom:*_b13_a*_d*_i* @atom:*_b51_a*_d*_i* + @bond:13-53 @atom:*_b13_a*_d*_i* @atom:*_b53_a*_d*_i* + @bond:13-55 @atom:*_b13_a*_d*_i* @atom:*_b55_a*_d*_i* + @bond:13-56 @atom:*_b13_a*_d*_i* @atom:*_b56_a*_d*_i* + @bond:13-57 @atom:*_b13_a*_d*_i* @atom:*_b57_a*_d*_i* + @bond:13-60 @atom:*_b13_a*_d*_i* @atom:*_b60_a*_d*_i* + @bond:13-64 @atom:*_b13_a*_d*_i* @atom:*_b64_a*_d*_i* + @bond:13-65 @atom:*_b13_a*_d*_i* @atom:*_b65_a*_d*_i* + @bond:13-66 @atom:*_b13_a*_d*_i* @atom:*_b66_a*_d*_i* + @bond:13-79 @atom:*_b13_a*_d*_i* @atom:*_b79_a*_d*_i* + @bond:13-80 @atom:*_b13_a*_d*_i* @atom:*_b80_a*_d*_i* + @bond:13-83 @atom:*_b13_a*_d*_i* @atom:*_b83_a*_d*_i* + @bond:13-84 @atom:*_b13_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:13-85 @atom:*_b13_a*_d*_i* @atom:*_b85_a*_d*_i* + @bond:13-87 @atom:*_b13_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:13-90 @atom:*_b13_a*_d*_i* @atom:*_b90_a*_d*_i* + @bond:13-91 @atom:*_b13_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:13-95 @atom:*_b13_a*_d*_i* @atom:*_b95_a*_d*_i* + @bond:13-101 @atom:*_b13_a*_d*_i* @atom:*_b101_a*_d*_i* + @bond:13-102 @atom:*_b13_a*_d*_i* @atom:*_b102_a*_d*_i* + @bond:13-104 @atom:*_b13_a*_d*_i* @atom:*_b104_a*_d*_i* + @bond:13-105 @atom:*_b13_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:13-107 @atom:*_b13_a*_d*_i* @atom:*_b107_a*_d*_i* + @bond:13-108 @atom:*_b13_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:13-109 @atom:*_b13_a*_d*_i* @atom:*_b109_a*_d*_i* + @bond:14-14 @atom:*_b14_a*_d*_i* @atom:*_b14_a*_d*_i* + @bond:15-17 @atom:*_b15_a*_d*_i* @atom:*_b17_a*_d*_i* + @bond:15-48 @atom:*_b15_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:16-16 @atom:*_b16_a*_d*_i* @atom:*_b16_a*_d*_i* + @bond:16-19 @atom:*_b16_a*_d*_i* @atom:*_b19_a*_d*_i* + @bond:16-24 @atom:*_b16_a*_d*_i* @atom:*_b24_a*_d*_i* + @bond:16-25 @atom:*_b16_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:16-47 @atom:*_b16_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:16-48 @atom:*_b16_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:16-61 @atom:*_b16_a*_d*_i* @atom:*_b61_a*_d*_i* + @bond:16-82 @atom:*_b16_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:16-84 @atom:*_b16_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:16-91 @atom:*_b16_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:16-108 @atom:*_b16_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:17-25 @atom:*_b17_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:18-18 @atom:*_b18_a*_d*_i* @atom:*_b18_a*_d*_i* + @bond:18-19 @atom:*_b18_a*_d*_i* @atom:*_b19_a*_d*_i* + @bond:18-48 @atom:*_b18_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:18-56 @atom:*_b18_a*_d*_i* @atom:*_b56_a*_d*_i* + @bond:19-19 @atom:*_b19_a*_d*_i* @atom:*_b19_a*_d*_i* + @bond:19-21 @atom:*_b19_a*_d*_i* @atom:*_b21_a*_d*_i* + @bond:19-46 @atom:*_b19_a*_d*_i* @atom:*_b46_a*_d*_i* + @bond:19-47 @atom:*_b19_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:19-48 @atom:*_b19_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:19-50 @atom:*_b19_a*_d*_i* @atom:*_b50_a*_d*_i* + @bond:19-65 @atom:*_b19_a*_d*_i* @atom:*_b65_a*_d*_i* + @bond:19-88 @atom:*_b19_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:19-91 @atom:*_b19_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:20-20 @atom:*_b20_a*_d*_i* @atom:*_b20_a*_d*_i* + @bond:20-21 @atom:*_b20_a*_d*_i* @atom:*_b21_a*_d*_i* + @bond:20-24 @atom:*_b20_a*_d*_i* @atom:*_b24_a*_d*_i* + @bond:20-25 @atom:*_b20_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:20-44 @atom:*_b20_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:20-47 @atom:*_b20_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:20-48 @atom:*_b20_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:20-51 @atom:*_b20_a*_d*_i* @atom:*_b51_a*_d*_i* + @bond:20-60 @atom:*_b20_a*_d*_i* @atom:*_b60_a*_d*_i* + @bond:20-61 @atom:*_b20_a*_d*_i* @atom:*_b61_a*_d*_i* + @bond:20-64 @atom:*_b20_a*_d*_i* @atom:*_b64_a*_d*_i* + @bond:20-82 @atom:*_b20_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:20-84 @atom:*_b20_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:20-108 @atom:*_b20_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:21-25 @atom:*_b21_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:21-47 @atom:*_b21_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:21-48 @atom:*_b21_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:21-82 @atom:*_b21_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:21-83 @atom:*_b21_a*_d*_i* @atom:*_b83_a*_d*_i* + @bond:21-84 @atom:*_b21_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:21-87 @atom:*_b21_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:21-88 @atom:*_b21_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:21-108 @atom:*_b21_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:22-23 @atom:*_b22_a*_d*_i* @atom:*_b23_a*_d*_i* + @bond:22-25 @atom:*_b22_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:23-25 @atom:*_b23_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:23-79 @atom:*_b23_a*_d*_i* @atom:*_b79_a*_d*_i* + @bond:24-25 @atom:*_b24_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:24-45 @atom:*_b24_a*_d*_i* @atom:*_b45_a*_d*_i* + @bond:24-48 @atom:*_b24_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:24-59 @atom:*_b24_a*_d*_i* @atom:*_b59_a*_d*_i* + @bond:24-79 @atom:*_b24_a*_d*_i* @atom:*_b79_a*_d*_i* + @bond:24-84 @atom:*_b24_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:24-88 @atom:*_b24_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:24-91 @atom:*_b24_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:24-103 @atom:*_b24_a*_d*_i* @atom:*_b103_a*_d*_i* + @bond:24-106 @atom:*_b24_a*_d*_i* @atom:*_b106_a*_d*_i* + @bond:25-25 @atom:*_b25_a*_d*_i* @atom:*_b25_a*_d*_i* + @bond:25-44 @atom:*_b25_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:25-45 @atom:*_b25_a*_d*_i* @atom:*_b45_a*_d*_i* + @bond:25-46 @atom:*_b25_a*_d*_i* @atom:*_b46_a*_d*_i* + @bond:25-47 @atom:*_b25_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:25-48 @atom:*_b25_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:25-49 @atom:*_b25_a*_d*_i* @atom:*_b49_a*_d*_i* + @bond:25-53 @atom:*_b25_a*_d*_i* @atom:*_b53_a*_d*_i* + @bond:25-56 @atom:*_b25_a*_d*_i* @atom:*_b56_a*_d*_i* + @bond:25-61 @atom:*_b25_a*_d*_i* @atom:*_b61_a*_d*_i* + @bond:25-65 @atom:*_b25_a*_d*_i* @atom:*_b65_a*_d*_i* + @bond:25-103 @atom:*_b25_a*_d*_i* @atom:*_b103_a*_d*_i* + @bond:31-32 @atom:*_b31_a*_d*_i* @atom:*_b32_a*_d*_i* + @bond:31-33 @atom:*_b31_a*_d*_i* @atom:*_b33_a*_d*_i* + @bond:31-106 @atom:*_b31_a*_d*_i* @atom:*_b106_a*_d*_i* + @bond:34-35 @atom:*_b34_a*_d*_i* @atom:*_b35_a*_d*_i* + @bond:36-37 @atom:*_b36_a*_d*_i* @atom:*_b37_a*_d*_i* + @bond:36-38 @atom:*_b36_a*_d*_i* @atom:*_b38_a*_d*_i* + @bond:39-40 @atom:*_b39_a*_d*_i* @atom:*_b40_a*_d*_i* + @bond:39-41 @atom:*_b39_a*_d*_i* @atom:*_b41_a*_d*_i* + @bond:42-43 @atom:*_b42_a*_d*_i* @atom:*_b43_a*_d*_i* + @bond:44-44 @atom:*_b44_a*_d*_i* @atom:*_b44_a*_d*_i* + @bond:44-45 @atom:*_b44_a*_d*_i* @atom:*_b45_a*_d*_i* + @bond:44-48 @atom:*_b44_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:44-79 @atom:*_b44_a*_d*_i* @atom:*_b79_a*_d*_i* + @bond:44-91 @atom:*_b44_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:44-108 @atom:*_b44_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:45-53 @atom:*_b45_a*_d*_i* @atom:*_b53_a*_d*_i* + @bond:45-55 @atom:*_b45_a*_d*_i* @atom:*_b55_a*_d*_i* + @bond:45-56 @atom:*_b45_a*_d*_i* @atom:*_b56_a*_d*_i* + @bond:45-57 @atom:*_b45_a*_d*_i* @atom:*_b57_a*_d*_i* + @bond:45-101 @atom:*_b45_a*_d*_i* @atom:*_b101_a*_d*_i* + @bond:45-105 @atom:*_b45_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:45-108 @atom:*_b45_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:46-47 @atom:*_b46_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:46-50 @atom:*_b46_a*_d*_i* @atom:*_b50_a*_d*_i* + @bond:46-51 @atom:*_b46_a*_d*_i* @atom:*_b51_a*_d*_i* + @bond:46-80 @atom:*_b46_a*_d*_i* @atom:*_b80_a*_d*_i* + @bond:46-91 @atom:*_b46_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:46-95 @atom:*_b46_a*_d*_i* @atom:*_b95_a*_d*_i* + @bond:46-108 @atom:*_b46_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:46-109 @atom:*_b46_a*_d*_i* @atom:*_b109_a*_d*_i* + @bond:47-47 @atom:*_b47_a*_d*_i* @atom:*_b47_a*_d*_i* + @bond:47-48 @atom:*_b47_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:47-50 @atom:*_b47_a*_d*_i* @atom:*_b50_a*_d*_i* + @bond:47-57 @atom:*_b47_a*_d*_i* @atom:*_b57_a*_d*_i* + @bond:47-58 @atom:*_b47_a*_d*_i* @atom:*_b58_a*_d*_i* + @bond:47-65 @atom:*_b47_a*_d*_i* @atom:*_b65_a*_d*_i* + @bond:47-66 @atom:*_b47_a*_d*_i* @atom:*_b66_a*_d*_i* + @bond:47-86 @atom:*_b47_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:47-91 @atom:*_b47_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:47-105 @atom:*_b47_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:47-110 @atom:*_b47_a*_d*_i* @atom:*_b110_a*_d*_i* + @bond:48-48 @atom:*_b48_a*_d*_i* @atom:*_b48_a*_d*_i* + @bond:48-49 @atom:*_b48_a*_d*_i* @atom:*_b49_a*_d*_i* + @bond:48-50 @atom:*_b48_a*_d*_i* @atom:*_b50_a*_d*_i* + @bond:48-53 @atom:*_b48_a*_d*_i* @atom:*_b53_a*_d*_i* + @bond:48-55 @atom:*_b48_a*_d*_i* @atom:*_b55_a*_d*_i* + @bond:48-56 @atom:*_b48_a*_d*_i* @atom:*_b56_a*_d*_i* + @bond:48-57 @atom:*_b48_a*_d*_i* @atom:*_b57_a*_d*_i* + @bond:48-60 @atom:*_b48_a*_d*_i* @atom:*_b60_a*_d*_i* + @bond:48-61 @atom:*_b48_a*_d*_i* @atom:*_b61_a*_d*_i* + @bond:48-64 @atom:*_b48_a*_d*_i* @atom:*_b64_a*_d*_i* + @bond:48-65 @atom:*_b48_a*_d*_i* @atom:*_b65_a*_d*_i* + @bond:48-66 @atom:*_b48_a*_d*_i* @atom:*_b66_a*_d*_i* + @bond:48-79 @atom:*_b48_a*_d*_i* @atom:*_b79_a*_d*_i* + @bond:48-81 @atom:*_b48_a*_d*_i* @atom:*_b81_a*_d*_i* + @bond:48-84 @atom:*_b48_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:48-86 @atom:*_b48_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:48-88 @atom:*_b48_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:48-91 @atom:*_b48_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:48-101 @atom:*_b48_a*_d*_i* @atom:*_b101_a*_d*_i* + @bond:48-102 @atom:*_b48_a*_d*_i* @atom:*_b102_a*_d*_i* + @bond:48-109 @atom:*_b48_a*_d*_i* @atom:*_b109_a*_d*_i* + @bond:49-59 @atom:*_b49_a*_d*_i* @atom:*_b59_a*_d*_i* + @bond:49-62 @atom:*_b49_a*_d*_i* @atom:*_b62_a*_d*_i* + @bond:49-82 @atom:*_b49_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:49-83 @atom:*_b49_a*_d*_i* @atom:*_b83_a*_d*_i* + @bond:49-84 @atom:*_b49_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:49-85 @atom:*_b49_a*_d*_i* @atom:*_b85_a*_d*_i* + @bond:49-87 @atom:*_b49_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:49-88 @atom:*_b49_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:50-50 @atom:*_b50_a*_d*_i* @atom:*_b50_a*_d*_i* + @bond:50-56 @atom:*_b50_a*_d*_i* @atom:*_b56_a*_d*_i* + @bond:50-84 @atom:*_b50_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:50-109 @atom:*_b50_a*_d*_i* @atom:*_b109_a*_d*_i* + @bond:51-105 @atom:*_b51_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:52-64 @atom:*_b52_a*_d*_i* @atom:*_b64_a*_d*_i* + @bond:53-54 @atom:*_b53_a*_d*_i* @atom:*_b54_a*_d*_i* + @bond:54-55 @atom:*_b54_a*_d*_i* @atom:*_b55_a*_d*_i* + @bond:55-59 @atom:*_b55_a*_d*_i* @atom:*_b59_a*_d*_i* + @bond:55-82 @atom:*_b55_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:56-56 @atom:*_b56_a*_d*_i* @atom:*_b56_a*_d*_i* + @bond:56-59 @atom:*_b56_a*_d*_i* @atom:*_b59_a*_d*_i* + @bond:56-60 @atom:*_b56_a*_d*_i* @atom:*_b60_a*_d*_i* + @bond:56-82 @atom:*_b56_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:56-86 @atom:*_b56_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:56-103 @atom:*_b56_a*_d*_i* @atom:*_b103_a*_d*_i* + @bond:56-109 @atom:*_b56_a*_d*_i* @atom:*_b109_a*_d*_i* + @bond:57-60 @atom:*_b57_a*_d*_i* @atom:*_b60_a*_d*_i* + @bond:57-61 @atom:*_b57_a*_d*_i* @atom:*_b61_a*_d*_i* + @bond:57-62 @atom:*_b57_a*_d*_i* @atom:*_b62_a*_d*_i* + @bond:57-81 @atom:*_b57_a*_d*_i* @atom:*_b81_a*_d*_i* + @bond:57-82 @atom:*_b57_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:57-84 @atom:*_b57_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:57-85 @atom:*_b57_a*_d*_i* @atom:*_b85_a*_d*_i* + @bond:57-86 @atom:*_b57_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:58-83 @atom:*_b58_a*_d*_i* @atom:*_b83_a*_d*_i* + @bond:58-84 @atom:*_b58_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:59-63 @atom:*_b59_a*_d*_i* @atom:*_b63_a*_d*_i* + @bond:60-60 @atom:*_b60_a*_d*_i* @atom:*_b60_a*_d*_i* + @bond:60-61 @atom:*_b60_a*_d*_i* @atom:*_b61_a*_d*_i* + @bond:60-80 @atom:*_b60_a*_d*_i* @atom:*_b80_a*_d*_i* + @bond:60-81 @atom:*_b60_a*_d*_i* @atom:*_b81_a*_d*_i* + @bond:60-87 @atom:*_b60_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:60-105 @atom:*_b60_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:61-61 @atom:*_b61_a*_d*_i* @atom:*_b61_a*_d*_i* + @bond:61-62 @atom:*_b61_a*_d*_i* @atom:*_b62_a*_d*_i* + @bond:61-82 @atom:*_b61_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:61-83 @atom:*_b61_a*_d*_i* @atom:*_b83_a*_d*_i* + @bond:61-84 @atom:*_b61_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:61-88 @atom:*_b61_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:62-63 @atom:*_b62_a*_d*_i* @atom:*_b63_a*_d*_i* + @bond:62-105 @atom:*_b62_a*_d*_i* @atom:*_b105_a*_d*_i* + @bond:63-82 @atom:*_b63_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:64-108 @atom:*_b64_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:65-82 @atom:*_b65_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:65-83 @atom:*_b65_a*_d*_i* @atom:*_b83_a*_d*_i* + @bond:65-84 @atom:*_b65_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:65-87 @atom:*_b65_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:65-88 @atom:*_b65_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:65-108 @atom:*_b65_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:66-82 @atom:*_b66_a*_d*_i* @atom:*_b82_a*_d*_i* + @bond:66-83 @atom:*_b66_a*_d*_i* @atom:*_b83_a*_d*_i* + @bond:66-84 @atom:*_b66_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:66-87 @atom:*_b66_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:66-88 @atom:*_b66_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:66-108 @atom:*_b66_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:77-78 @atom:*_b77_a*_d*_i* @atom:*_b78_a*_d*_i* + @bond:80-84 @atom:*_b80_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:82-86 @atom:*_b82_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:82-87 @atom:*_b82_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:83-84 @atom:*_b83_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:83-86 @atom:*_b83_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:84-84 @atom:*_b84_a*_d*_i* @atom:*_b84_a*_d*_i* + @bond:84-86 @atom:*_b84_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:84-87 @atom:*_b84_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:84-88 @atom:*_b84_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:85-85 @atom:*_b85_a*_d*_i* @atom:*_b85_a*_d*_i* + @bond:86-86 @atom:*_b86_a*_d*_i* @atom:*_b86_a*_d*_i* + @bond:86-87 @atom:*_b86_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:86-88 @atom:*_b86_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:87-87 @atom:*_b87_a*_d*_i* @atom:*_b87_a*_d*_i* + @bond:87-88 @atom:*_b87_a*_d*_i* @atom:*_b88_a*_d*_i* + @bond:89-90 @atom:*_b89_a*_d*_i* @atom:*_b90_a*_d*_i* + @bond:89-91 @atom:*_b89_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:90-91 @atom:*_b90_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:91-91 @atom:*_b91_a*_d*_i* @atom:*_b91_a*_d*_i* + @bond:102-103 @atom:*_b102_a*_d*_i* @atom:*_b103_a*_d*_i* + @bond:108-108 @atom:*_b108_a*_d*_i* @atom:*_b108_a*_d*_i* + @bond:109-109 @atom:*_b109_a*_d*_i* @atom:*_b109_a*_d*_i* + } #(end of bonds by type) + + + + + # ------- Angle Interactions: ------- + # http://lammps.sandia.gov/doc/angle_harmonic.html + # Syntax: + # angle_coeff AngleTypeName AngleStyle parameters... + + write_once("In Settings") { + angle_coeff @angle:25-1-25 harmonic 33.0 109.47 + angle_coeff @angle:1-2-2 harmonic 50.0 109.5 + angle_coeff @angle:2-2-2 harmonic 63.0 112.4 + angle_coeff @angle:2-2-3 harmonic 63.0 112.4 + angle_coeff @angle:2-2-5 harmonic 80.0 109.5 + angle_coeff @angle:2-2-6 harmonic 63.0 112.4 + angle_coeff @angle:6-2-6 harmonic 63.0 112.4 + angle_coeff @angle:5-2-6 harmonic 80.0 109.5 + angle_coeff @angle:2-2-10 harmonic 63.0 112.4 + angle_coeff @angle:3-2-10 harmonic 63.0 112.4 + angle_coeff @angle:6-2-10 harmonic 63.0 112.4 + angle_coeff @angle:10-2-10 harmonic 63.0 112.4 + angle_coeff @angle:5-2-10 harmonic 80.0 109.5 + angle_coeff @angle:10-2-12 harmonic 63.0 114.0 + angle_coeff @angle:6-2-13 harmonic 63.0 112.4 + angle_coeff @angle:10-2-15 harmonic 50.0 108.6 + angle_coeff @angle:2-2-16 harmonic 50.0 114.7 + angle_coeff @angle:10-2-16 harmonic 50.0 114.7 + angle_coeff @angle:2-2-20 harmonic 80.0 109.5 + angle_coeff @angle:6-2-20 harmonic 80.0 109.5 + angle_coeff @angle:10-2-20 harmonic 80.0 109.5 + angle_coeff @angle:3-2-24 harmonic 80.0 110.3 + angle_coeff @angle:2-2-24 harmonic 80.0 111.2 + angle_coeff @angle:2-2-44 harmonic 56.2 109.47 + angle_coeff @angle:6-2-44 harmonic 56.2 109.47 + angle_coeff @angle:10-2-44 harmonic 56.2 109.47 + angle_coeff @angle:13-2-44 harmonic 56.2 109.47 + angle_coeff @angle:3-2-44 harmonic 80.0 111.2 + angle_coeff @angle:2-2-48 harmonic 63.0 112.4 + angle_coeff @angle:10-2-48 harmonic 63.0 114.0 + angle_coeff @angle:2-2-51 harmonic 63.0 112.4 + angle_coeff @angle:6-2-51 harmonic 63.0 112.4 + angle_coeff @angle:2-2-53 harmonic 80.0 111.2 + angle_coeff @angle:2-2-55 harmonic 80.0 111.2 + angle_coeff @angle:10-2-80 harmonic 63.0 115.6 + angle_coeff @angle:2-3-4 harmonic 80.0 120.4 + angle_coeff @angle:1-3-4 harmonic 80.0 121.0 + angle_coeff @angle:3-3-4 harmonic 80.0 121.4 + angle_coeff @angle:4-3-4 harmonic 80.0 126.0 + angle_coeff @angle:4-3-5 harmonic 80.0 121.0 + angle_coeff @angle:4-3-6 harmonic 80.0 120.4 + angle_coeff @angle:5-3-10 harmonic 70.0 115.0 + angle_coeff @angle:4-3-10 harmonic 80.0 120.4 + angle_coeff @angle:5-3-12 harmonic 70.0 120.0 + angle_coeff @angle:12-3-12 harmonic 85.0 120.0 + angle_coeff @angle:5-3-13 harmonic 70.0 108.0 + angle_coeff @angle:13-3-13 harmonic 70.0 116.0 + angle_coeff @angle:1-3-13 harmonic 80.0 111.0 + angle_coeff @angle:3-3-13 harmonic 80.0 117.2 + angle_coeff @angle:4-3-13 harmonic 80.0 120.4 + angle_coeff @angle:10-3-20 harmonic 81.0 111.4 + angle_coeff @angle:13-3-20 harmonic 81.0 111.4 + angle_coeff @angle:4-3-20 harmonic 83.0 123.4 + angle_coeff @angle:13-3-21 harmonic 75.0 109.0 + angle_coeff @angle:4-3-21 harmonic 75.0 119.0 + angle_coeff @angle:24-3-24 harmonic 70.0 114.2 + angle_coeff @angle:2-3-24 harmonic 70.0 116.6 + angle_coeff @angle:3-3-24 harmonic 70.0 116.6 + angle_coeff @angle:6-3-24 harmonic 70.0 116.6 + angle_coeff @angle:10-3-24 harmonic 70.0 116.6 + angle_coeff @angle:13-3-24 harmonic 70.0 116.6 + angle_coeff @angle:4-3-24 harmonic 80.0 122.9 + angle_coeff @angle:20-3-24 harmonic 81.0 111.4 + angle_coeff @angle:13-3-44 harmonic 70.0 116.0 + angle_coeff @angle:4-3-44 harmonic 80.0 120.4 + angle_coeff @angle:13-3-46 harmonic 35.0 115.0 + angle_coeff @angle:46-3-46 harmonic 35.0 115.0 + angle_coeff @angle:4-3-46 harmonic 35.0 123.0 + angle_coeff @angle:24-3-46 harmonic 40.0 114.0 + angle_coeff @angle:5-3-46 harmonic 40.0 115.0 + angle_coeff @angle:20-3-46 harmonic 40.0 115.0 + angle_coeff @angle:24-3-47 harmonic 70.0 115.5 + angle_coeff @angle:4-3-47 harmonic 80.0 125.3 + angle_coeff @angle:46-3-48 harmonic 35.0 115.0 + angle_coeff @angle:24-3-48 harmonic 70.0 115.5 + angle_coeff @angle:13-3-48 harmonic 70.0 116.0 + angle_coeff @angle:5-3-48 harmonic 70.0 120.0 + angle_coeff @angle:4-3-48 harmonic 80.0 120.4 + angle_coeff @angle:20-3-48 harmonic 81.0 111.4 + angle_coeff @angle:48-3-48 harmonic 85.0 120.0 + angle_coeff @angle:13-3-50 harmonic 70.0 116.0 + angle_coeff @angle:46-3-50 harmonic 80.0 116.0 + angle_coeff @angle:4-3-50 harmonic 80.0 124.0 + angle_coeff @angle:10-3-52 harmonic 65.0 117.0 + angle_coeff @angle:2-3-52 harmonic 70.0 117.0 + angle_coeff @angle:6-3-52 harmonic 70.0 117.0 + angle_coeff @angle:13-3-52 harmonic 70.0 117.0 + angle_coeff @angle:48-3-52 harmonic 70.0 117.0 + angle_coeff @angle:4-3-52 harmonic 80.0 126.0 + angle_coeff @angle:52-3-52 harmonic 80.0 126.0 + angle_coeff @angle:46-3-56 harmonic 35.0 122.0 + angle_coeff @angle:4-3-56 harmonic 80.0 122.5 + angle_coeff @angle:47-3-57 harmonic 70.0 114.1 + angle_coeff @angle:56-3-57 harmonic 70.0 118.6 + angle_coeff @angle:57-3-57 harmonic 70.0 118.6 + angle_coeff @angle:4-3-57 harmonic 80.0 120.6 + angle_coeff @angle:24-3-60 harmonic 70.0 111.3 + angle_coeff @angle:57-3-60 harmonic 70.0 111.3 + angle_coeff @angle:4-3-60 harmonic 80.0 128.8 + angle_coeff @angle:13-3-65 harmonic 75.0 109.0 + angle_coeff @angle:4-3-65 harmonic 75.0 119.0 + angle_coeff @angle:44-3-84 harmonic 70.0 116.0 + angle_coeff @angle:4-3-84 harmonic 80.0 120.4 + angle_coeff @angle:4-3-87 harmonic 80.0 128.2 + angle_coeff @angle:57-3-105 harmonic 70.0 115.4 + angle_coeff @angle:56-3-105 harmonic 70.0 118.6 + angle_coeff @angle:4-3-105 harmonic 80.0 120.9 + angle_coeff @angle:13-3-107 harmonic 70.0 116.6 + angle_coeff @angle:4-3-107 harmonic 80.0 122.9 + angle_coeff @angle:25-4-25 harmonic 10.0 117.0 + angle_coeff @angle:3-4-25 harmonic 35.0 113.0 + angle_coeff @angle:3-5-7 harmonic 35.0 113.0 + angle_coeff @angle:2-5-7 harmonic 55.0 108.5 + angle_coeff @angle:6-5-7 harmonic 55.0 108.5 + angle_coeff @angle:7-5-10 harmonic 55.0 108.5 + angle_coeff @angle:7-5-13 harmonic 55.0 108.5 + angle_coeff @angle:7-5-24 harmonic 49.0 105.4 + angle_coeff @angle:25-5-25 harmonic 5.0 109.47 + angle_coeff @angle:7-5-25 harmonic 10.0 109.47 + angle_coeff @angle:13-5-25 harmonic 10.0 109.47 + angle_coeff @angle:7-5-47 harmonic 35.0 109.0 + angle_coeff @angle:25-5-48 harmonic 10.0 109.47 + angle_coeff @angle:7-5-48 harmonic 35.0 113.0 + angle_coeff @angle:7-5-51 harmonic 55.0 108.5 + angle_coeff @angle:7-5-64 harmonic 55.0 108.5 + angle_coeff @angle:13-5-64 harmonic 100.0 120.5 + angle_coeff @angle:7-5-79 harmonic 74.0 110.0 + angle_coeff @angle:7-5-106 harmonic 100.0 126.0 + angle_coeff @angle:5-7-25 harmonic 10.0 109.47 + angle_coeff @angle:25-7-25 harmonic 33.0 109.47 + angle_coeff @angle:2-10-2 harmonic 63.0 112.4 + angle_coeff @angle:2-10-3 harmonic 63.0 111.1 + angle_coeff @angle:2-10-5 harmonic 80.0 109.5 + angle_coeff @angle:3-10-6 harmonic 63.0 111.1 + angle_coeff @angle:6-10-6 harmonic 63.0 111.5 + angle_coeff @angle:2-10-6 harmonic 63.0 112.4 + angle_coeff @angle:5-10-6 harmonic 80.0 109.5 + angle_coeff @angle:3-10-10 harmonic 63.0 111.1 + angle_coeff @angle:2-10-10 harmonic 63.0 111.5 + angle_coeff @angle:6-10-10 harmonic 63.0 111.5 + angle_coeff @angle:10-10-10 harmonic 63.0 111.5 + angle_coeff @angle:5-10-10 harmonic 80.0 109.5 + angle_coeff @angle:2-10-20 harmonic 80.0 109.5 + angle_coeff @angle:6-10-20 harmonic 80.0 109.5 + angle_coeff @angle:10-10-20 harmonic 80.0 109.5 + angle_coeff @angle:3-10-24 harmonic 63.0 110.1 + angle_coeff @angle:6-10-24 harmonic 80.0 109.5 + angle_coeff @angle:2-10-24 harmonic 80.0 109.7 + angle_coeff @angle:10-10-24 harmonic 80.0 109.7 + angle_coeff @angle:2-10-44 harmonic 56.2 109.47 + angle_coeff @angle:6-10-44 harmonic 56.2 109.47 + angle_coeff @angle:10-10-44 harmonic 56.2 109.47 + angle_coeff @angle:13-10-44 harmonic 56.2 109.47 + angle_coeff @angle:3-10-44 harmonic 80.0 109.7 + angle_coeff @angle:2-10-48 harmonic 63.0 112.4 + angle_coeff @angle:20-10-48 harmonic 80.0 109.5 + angle_coeff @angle:2-10-105 harmonic 80.0 109.5 + angle_coeff @angle:10-10-105 harmonic 80.0 109.5 + angle_coeff @angle:20-10-105 harmonic 80.0 109.5 + angle_coeff @angle:2-11-2 harmonic 70.0 124.0 + angle_coeff @angle:2-11-6 harmonic 70.0 124.0 + angle_coeff @angle:6-11-6 harmonic 70.0 124.0 + angle_coeff @angle:2-11-9 harmonic 70.0 118.0 + angle_coeff @angle:6-11-9 harmonic 70.0 118.0 + angle_coeff @angle:9-11-10 harmonic 70.0 118.0 + angle_coeff @angle:2-11-10 harmonic 70.0 124.0 + angle_coeff @angle:6-11-10 harmonic 70.0 124.0 + angle_coeff @angle:10-11-10 harmonic 70.0 124.0 + angle_coeff @angle:2-11-11 harmonic 70.0 118.0 + angle_coeff @angle:6-11-11 harmonic 70.0 118.0 + angle_coeff @angle:9-11-11 harmonic 70.0 118.0 + angle_coeff @angle:10-11-11 harmonic 70.0 118.0 + angle_coeff @angle:11-11-11 harmonic 70.0 118.0 + angle_coeff @angle:9-11-13 harmonic 70.0 118.0 + angle_coeff @angle:11-11-13 harmonic 70.0 118.0 + angle_coeff @angle:2-11-13 harmonic 70.0 124.0 + angle_coeff @angle:6-11-13 harmonic 70.0 124.0 + angle_coeff @angle:10-11-13 harmonic 70.0 124.0 + angle_coeff @angle:13-11-13 harmonic 70.0 124.0 + angle_coeff @angle:9-11-14 harmonic 70.0 118.0 + angle_coeff @angle:11-11-14 harmonic 70.0 118.0 + angle_coeff @angle:9-11-79 harmonic 70.0 118.0 + angle_coeff @angle:2-12-12 harmonic 70.0 120.0 + angle_coeff @angle:3-12-12 harmonic 85.0 120.0 + angle_coeff @angle:12-12-12 harmonic 85.0 120.0 + angle_coeff @angle:12-12-48 harmonic 85.0 120.0 + angle_coeff @angle:12-12-60 harmonic 85.0 120.0 + angle_coeff @angle:12-12-81 harmonic 85.0 120.0 + angle_coeff @angle:1-13-1 harmonic 77.0 109.1 + angle_coeff @angle:2-13-2 harmonic 40.0 109.5 + angle_coeff @angle:1-13-3 harmonic 50.0 109.5 + angle_coeff @angle:2-13-3 harmonic 63.0 111.1 + angle_coeff @angle:3-13-3 harmonic 63.0 111.1 + angle_coeff @angle:2-13-6 harmonic 40.0 109.5 + angle_coeff @angle:6-13-6 harmonic 40.0 109.5 + angle_coeff @angle:3-13-6 harmonic 63.0 109.5 + angle_coeff @angle:1-13-13 harmonic 50.0 109.5 + angle_coeff @angle:5-13-13 harmonic 50.0 109.5 + angle_coeff @angle:13-13-13 harmonic 58.35 112.7 + angle_coeff @angle:3-13-13 harmonic 63.0 111.1 + angle_coeff @angle:13-13-15 harmonic 50.0 108.6 + angle_coeff @angle:13-13-16 harmonic 50.0 114.7 + angle_coeff @angle:13-13-19 harmonic 58.35 112.7 + angle_coeff @angle:3-13-20 harmonic 50.0 109.5 + angle_coeff @angle:13-13-20 harmonic 50.0 109.5 + angle_coeff @angle:3-13-21 harmonic 69.0 109.8 + angle_coeff @angle:13-13-21 harmonic 69.0 109.8 + angle_coeff @angle:21-13-21 harmonic 78.0 111.7 + angle_coeff @angle:13-13-22 harmonic 50.0 108.6 + angle_coeff @angle:20-13-24 harmonic 50.0 109.5 + angle_coeff @angle:3-13-24 harmonic 63.0 110.1 + angle_coeff @angle:2-13-24 harmonic 80.0 109.7 + angle_coeff @angle:13-13-24 harmonic 80.0 109.7 + angle_coeff @angle:16-13-44 harmonic 50.0 114.7 + angle_coeff @angle:2-13-44 harmonic 56.2 109.47 + angle_coeff @angle:6-13-44 harmonic 56.2 109.47 + angle_coeff @angle:10-13-44 harmonic 56.2 109.47 + angle_coeff @angle:13-13-44 harmonic 56.2 109.47 + angle_coeff @angle:3-13-44 harmonic 80.0 111.2 + angle_coeff @angle:46-13-46 harmonic 33.0 107.8 + angle_coeff @angle:18-13-46 harmonic 35.0 108.5 + angle_coeff @angle:19-13-46 harmonic 35.0 108.5 + angle_coeff @angle:2-13-46 harmonic 35.0 109.5 + angle_coeff @angle:3-13-46 harmonic 35.0 109.5 + angle_coeff @angle:5-13-46 harmonic 35.0 109.5 + angle_coeff @angle:15-13-46 harmonic 35.0 109.5 + angle_coeff @angle:16-13-46 harmonic 35.0 109.5 + angle_coeff @angle:20-13-46 harmonic 35.0 109.5 + angle_coeff @angle:22-13-46 harmonic 35.0 109.5 + angle_coeff @angle:24-13-46 harmonic 35.0 109.5 + angle_coeff @angle:44-13-46 harmonic 35.0 109.5 + angle_coeff @angle:13-13-46 harmonic 37.5 110.7 + angle_coeff @angle:1-13-46 harmonic 40.0 107.0 + angle_coeff @angle:21-13-46 harmonic 51.0 107.6 + angle_coeff @angle:46-13-47 harmonic 35.0 109.5 + angle_coeff @angle:1-13-47 harmonic 50.0 109.5 + angle_coeff @angle:13-13-47 harmonic 63.0 111.1 + angle_coeff @angle:47-13-47 harmonic 63.0 112.4 + angle_coeff @angle:46-13-48 harmonic 35.0 109.5 + angle_coeff @angle:47-13-48 harmonic 40.0 109.5 + angle_coeff @angle:48-13-48 harmonic 40.0 109.5 + angle_coeff @angle:1-13-48 harmonic 50.0 109.5 + angle_coeff @angle:5-13-48 harmonic 50.0 109.5 + angle_coeff @angle:20-13-48 harmonic 50.0 109.5 + angle_coeff @angle:16-13-48 harmonic 50.0 114.7 + angle_coeff @angle:3-13-48 harmonic 63.0 112.0 + angle_coeff @angle:2-13-48 harmonic 63.0 114.0 + angle_coeff @angle:13-13-48 harmonic 63.0 114.0 + angle_coeff @angle:44-13-48 harmonic 80.0 111.2 + angle_coeff @angle:46-13-50 harmonic 35.0 109.5 + angle_coeff @angle:46-13-51 harmonic 37.5 110.7 + angle_coeff @angle:5-13-51 harmonic 50.0 109.5 + angle_coeff @angle:13-13-51 harmonic 58.35 112.7 + angle_coeff @angle:46-13-53 harmonic 35.0 109.5 + angle_coeff @angle:3-13-53 harmonic 80.0 111.2 + angle_coeff @angle:13-13-53 harmonic 80.0 111.2 + angle_coeff @angle:46-13-55 harmonic 35.0 109.5 + angle_coeff @angle:13-13-55 harmonic 80.0 111.2 + angle_coeff @angle:46-13-56 harmonic 35.0 109.5 + angle_coeff @angle:3-13-56 harmonic 63.0 110.1 + angle_coeff @angle:13-13-56 harmonic 65.0 109.0 + angle_coeff @angle:46-13-57 harmonic 35.0 109.5 + angle_coeff @angle:48-13-57 harmonic 80.0 111.2 + angle_coeff @angle:46-13-60 harmonic 35.0 109.5 + angle_coeff @angle:13-13-60 harmonic 63.0 114.0 + angle_coeff @angle:46-13-64 harmonic 41.0 109.5 + angle_coeff @angle:13-13-64 harmonic 43.0 109.5 + angle_coeff @angle:48-13-64 harmonic 43.0 109.5 + angle_coeff @angle:46-13-65 harmonic 51.0 107.6 + angle_coeff @angle:3-13-65 harmonic 69.0 109.8 + angle_coeff @angle:13-13-65 harmonic 69.0 110.0 + angle_coeff @angle:48-13-65 harmonic 69.0 110.0 + angle_coeff @angle:65-13-65 harmonic 78.0 111.7 + angle_coeff @angle:46-13-66 harmonic 75.0 111.0 + angle_coeff @angle:13-13-66 harmonic 75.0 112.0 + angle_coeff @angle:46-13-79 harmonic 35.0 109.5 + angle_coeff @angle:13-13-79 harmonic 50.0 108.6 + angle_coeff @angle:1-13-79 harmonic 50.0 109.5 + angle_coeff @angle:46-13-80 harmonic 35.0 109.5 + angle_coeff @angle:13-13-80 harmonic 63.0 115.6 + angle_coeff @angle:46-13-83 harmonic 35.0 109.5 + angle_coeff @angle:13-13-83 harmonic 63.0 114.0 + angle_coeff @angle:46-13-84 harmonic 35.0 109.5 + angle_coeff @angle:16-13-84 harmonic 50.0 114.7 + angle_coeff @angle:13-13-84 harmonic 63.0 114.0 + angle_coeff @angle:46-13-85 harmonic 35.0 109.5 + angle_coeff @angle:13-13-85 harmonic 63.0 114.0 + angle_coeff @angle:46-13-87 harmonic 35.0 109.5 + angle_coeff @angle:13-13-87 harmonic 63.0 115.6 + angle_coeff @angle:46-13-90 harmonic 35.0 109.5 + angle_coeff @angle:13-13-90 harmonic 80.0 110.0 + angle_coeff @angle:3-13-90 harmonic 80.0 113.0 + angle_coeff @angle:46-13-91 harmonic 37.5 110.7 + angle_coeff @angle:46-13-95 harmonic 35.0 105.0 + angle_coeff @angle:13-13-95 harmonic 63.0 105.0 + angle_coeff @angle:46-13-101 harmonic 35.0 109.5 + angle_coeff @angle:13-13-101 harmonic 80.0 111.2 + angle_coeff @angle:46-13-102 harmonic 35.0 105.0 + angle_coeff @angle:13-13-102 harmonic 63.0 111.1 + angle_coeff @angle:46-13-104 harmonic 41.0 109.5 + angle_coeff @angle:13-13-104 harmonic 43.0 109.5 + angle_coeff @angle:46-13-105 harmonic 35.0 109.5 + angle_coeff @angle:13-13-105 harmonic 50.0 109.5 + angle_coeff @angle:20-13-105 harmonic 50.0 109.5 + angle_coeff @angle:46-13-107 harmonic 35.0 109.5 + angle_coeff @angle:13-13-107 harmonic 80.0 109.7 + angle_coeff @angle:46-13-108 harmonic 35.0 109.5 + angle_coeff @angle:13-13-108 harmonic 60.0 112.0 + angle_coeff @angle:2-14-2 harmonic 70.0 124.0 + angle_coeff @angle:2-14-6 harmonic 70.0 124.0 + angle_coeff @angle:6-14-6 harmonic 70.0 124.0 + angle_coeff @angle:2-14-9 harmonic 70.0 118.0 + angle_coeff @angle:6-14-9 harmonic 70.0 118.0 + angle_coeff @angle:9-14-10 harmonic 70.0 118.0 + angle_coeff @angle:2-14-10 harmonic 70.0 124.0 + angle_coeff @angle:6-14-10 harmonic 70.0 124.0 + angle_coeff @angle:10-14-10 harmonic 70.0 124.0 + angle_coeff @angle:2-14-11 harmonic 70.0 118.0 + angle_coeff @angle:6-14-11 harmonic 70.0 118.0 + angle_coeff @angle:9-14-11 harmonic 70.0 118.0 + angle_coeff @angle:10-14-11 harmonic 70.0 118.0 + angle_coeff @angle:11-14-11 harmonic 70.0 118.0 + angle_coeff @angle:9-14-13 harmonic 70.0 118.0 + angle_coeff @angle:11-14-13 harmonic 70.0 118.0 + angle_coeff @angle:2-14-13 harmonic 70.0 124.0 + angle_coeff @angle:6-14-13 harmonic 70.0 124.0 + angle_coeff @angle:10-14-13 harmonic 70.0 124.0 + angle_coeff @angle:13-14-13 harmonic 70.0 124.0 + angle_coeff @angle:2-14-14 harmonic 70.0 118.0 + angle_coeff @angle:6-14-14 harmonic 70.0 118.0 + angle_coeff @angle:9-14-14 harmonic 70.0 118.0 + angle_coeff @angle:10-14-14 harmonic 70.0 118.0 + angle_coeff @angle:11-14-14 harmonic 70.0 118.0 + angle_coeff @angle:13-14-14 harmonic 70.0 118.0 + angle_coeff @angle:14-14-14 harmonic 70.0 118.0 + angle_coeff @angle:17-15-17 harmonic 35.0 92.07 + angle_coeff @angle:2-15-17 harmonic 44.0 96.0 + angle_coeff @angle:6-15-17 harmonic 44.0 96.0 + angle_coeff @angle:13-15-17 harmonic 44.0 96.0 + angle_coeff @angle:25-15-25 harmonic 5.0 109.47 + angle_coeff @angle:13-15-25 harmonic 10.0 109.47 + angle_coeff @angle:33-15-33 harmonic 10.0 160.0 + angle_coeff @angle:2-15-33 harmonic 150.0 96.7 + angle_coeff @angle:6-15-33 harmonic 150.0 96.7 + angle_coeff @angle:13-15-33 harmonic 150.0 96.7 + angle_coeff @angle:17-15-33 harmonic 150.0 96.7 + angle_coeff @angle:17-15-48 harmonic 50.0 96.0 + angle_coeff @angle:2-16-6 harmonic 62.0 98.9 + angle_coeff @angle:13-16-13 harmonic 62.0 98.9 + angle_coeff @angle:2-16-16 harmonic 68.0 103.7 + angle_coeff @angle:6-16-16 harmonic 68.0 103.7 + angle_coeff @angle:13-16-16 harmonic 68.0 103.7 + angle_coeff @angle:13-16-19 harmonic 65.0 100.0 + angle_coeff @angle:25-16-25 harmonic 5.0 109.47 + angle_coeff @angle:13-16-25 harmonic 10.0 109.47 + angle_coeff @angle:33-16-33 harmonic 10.0 160.0 + angle_coeff @angle:2-16-33 harmonic 150.0 96.7 + angle_coeff @angle:6-16-33 harmonic 150.0 96.7 + angle_coeff @angle:13-16-33 harmonic 150.0 96.7 + angle_coeff @angle:16-16-33 harmonic 150.0 96.7 + angle_coeff @angle:13-16-48 harmonic 62.0 104.2 + angle_coeff @angle:47-16-48 harmonic 62.0 104.2 + angle_coeff @angle:24-16-60 harmonic 74.0 92.4 + angle_coeff @angle:25-16-61 harmonic 10.0 130.0 + angle_coeff @angle:25-16-82 harmonic 10.0 130.0 + angle_coeff @angle:60-16-82 harmonic 74.0 97.0 + angle_coeff @angle:25-16-84 harmonic 10.0 130.0 + angle_coeff @angle:82-16-84 harmonic 74.0 90.0 + angle_coeff @angle:60-16-84 harmonic 74.0 97.0 + angle_coeff @angle:84-16-84 harmonic 74.0 97.0 + angle_coeff @angle:13-16-91 harmonic 62.0 94.0 + angle_coeff @angle:15-17-25 harmonic 10.0 109.47 + angle_coeff @angle:25-17-25 harmonic 33.0 109.47 + angle_coeff @angle:13-18-19 harmonic 150.0 180.0 + angle_coeff @angle:19-18-48 harmonic 170.0 180.0 + angle_coeff @angle:18-18-56 harmonic 100.0 180.0 + angle_coeff @angle:13-19-18 harmonic 150.0 180.0 + angle_coeff @angle:16-19-19 harmonic 140.0 180.0 + angle_coeff @angle:13-19-19 harmonic 150.0 180.0 + angle_coeff @angle:18-19-25 harmonic 10.0 90.0 + angle_coeff @angle:19-19-46 harmonic 112.0 180.0 + angle_coeff @angle:18-19-47 harmonic 150.0 180.0 + angle_coeff @angle:19-19-47 harmonic 160.0 180.0 + angle_coeff @angle:18-19-48 harmonic 150.0 180.0 + angle_coeff @angle:19-19-48 harmonic 160.0 180.0 + angle_coeff @angle:19-19-50 harmonic 160.0 180.0 + angle_coeff @angle:18-19-55 harmonic 150.0 180.0 + angle_coeff @angle:18-19-88 harmonic 150.0 180.0 + angle_coeff @angle:2-20-2 harmonic 100.0 111.8 + angle_coeff @angle:2-20-3 harmonic 83.0 116.9 + angle_coeff @angle:3-20-6 harmonic 83.0 116.9 + angle_coeff @angle:2-20-6 harmonic 100.0 111.8 + angle_coeff @angle:2-20-7 harmonic 55.0 108.5 + angle_coeff @angle:7-20-10 harmonic 55.0 108.5 + angle_coeff @angle:3-20-10 harmonic 83.0 116.9 + angle_coeff @angle:10-20-10 harmonic 100.0 111.8 + angle_coeff @angle:13-20-13 harmonic 60.0 109.5 + angle_coeff @angle:3-20-13 harmonic 83.0 116.9 + angle_coeff @angle:25-20-25 harmonic 5.0 109.47 + angle_coeff @angle:13-20-25 harmonic 10.0 109.47 + angle_coeff @angle:13-20-47 harmonic 75.0 111.0 + angle_coeff @angle:25-20-48 harmonic 10.0 109.47 + angle_coeff @angle:13-20-48 harmonic 75.0 111.0 + angle_coeff @angle:47-20-48 harmonic 75.0 111.0 + angle_coeff @angle:48-20-48 harmonic 75.0 111.0 + angle_coeff @angle:3-20-48 harmonic 83.0 116.9 + angle_coeff @angle:2-20-48 harmonic 100.0 111.8 + angle_coeff @angle:13-20-51 harmonic 60.0 109.5 + angle_coeff @angle:2-20-51 harmonic 100.0 113.0 + angle_coeff @angle:6-20-51 harmonic 100.0 113.0 + angle_coeff @angle:10-20-51 harmonic 100.0 113.0 + angle_coeff @angle:24-20-60 harmonic 70.0 104.5 + angle_coeff @angle:25-20-61 harmonic 10.0 125.0 + angle_coeff @angle:2-20-64 harmonic 100.0 120.5 + angle_coeff @angle:6-20-64 harmonic 100.0 120.5 + angle_coeff @angle:10-20-64 harmonic 100.0 120.5 + angle_coeff @angle:13-20-64 harmonic 100.0 120.5 + angle_coeff @angle:48-20-64 harmonic 100.0 120.5 + angle_coeff @angle:64-20-64 harmonic 100.0 120.5 + angle_coeff @angle:25-20-82 harmonic 10.0 125.0 + angle_coeff @angle:60-20-82 harmonic 70.0 106.5 + angle_coeff @angle:82-20-82 harmonic 70.0 107.0 + angle_coeff @angle:25-20-84 harmonic 10.0 125.0 + angle_coeff @angle:82-20-84 harmonic 70.0 104.0 + angle_coeff @angle:60-20-84 harmonic 70.0 106.5 + angle_coeff @angle:84-20-84 harmonic 70.0 106.5 + angle_coeff @angle:61-20-84 harmonic 70.0 108.9 + angle_coeff @angle:108-20-108 harmonic 20.0 145.0 + angle_coeff @angle:13-20-108 harmonic 40.0 130.0 + angle_coeff @angle:25-21-25 harmonic 33.0 109.47 + angle_coeff @angle:13-22-13 harmonic 62.0 96.0 + angle_coeff @angle:13-22-23 harmonic 74.0 107.0 + angle_coeff @angle:23-22-25 harmonic 10.0 90.0 + angle_coeff @angle:2-24-3 harmonic 50.0 121.9 + angle_coeff @angle:3-24-3 harmonic 70.0 126.4 + angle_coeff @angle:3-24-5 harmonic 46.0 115.7 + angle_coeff @angle:2-24-6 harmonic 50.0 121.9 + angle_coeff @angle:3-24-6 harmonic 50.0 121.9 + angle_coeff @angle:2-24-10 harmonic 50.0 118.0 + angle_coeff @angle:3-24-10 harmonic 50.0 121.9 + angle_coeff @angle:13-24-13 harmonic 50.0 118.0 + angle_coeff @angle:3-24-13 harmonic 50.0 121.9 + angle_coeff @angle:3-24-16 harmonic 70.0 112.0 + angle_coeff @angle:3-24-20 harmonic 70.0 108.6 + angle_coeff @angle:3-24-25 harmonic 10.0 109.5 + angle_coeff @angle:25-24-45 harmonic 10.0 100.0 + angle_coeff @angle:5-24-45 harmonic 35.0 110.2 + angle_coeff @angle:3-24-45 harmonic 35.0 119.8 + angle_coeff @angle:45-24-45 harmonic 35.0 120.0 + angle_coeff @angle:2-24-45 harmonic 38.0 118.4 + angle_coeff @angle:6-24-45 harmonic 38.0 118.4 + 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@angle:46-47-65 harmonic 60.0 114.0 + angle_coeff @angle:47-47-65 harmonic 75.0 120.0 + angle_coeff @angle:46-47-91 harmonic 35.0 135.0 + angle_coeff @angle:3-47-91 harmonic 70.0 119.7 + angle_coeff @angle:47-47-91 harmonic 70.0 124.0 + angle_coeff @angle:46-47-105 harmonic 35.0 119.1 + angle_coeff @angle:58-47-105 harmonic 35.0 119.1 + angle_coeff @angle:13-47-105 harmonic 70.0 120.0 + angle_coeff @angle:20-47-105 harmonic 70.0 120.0 + angle_coeff @angle:47-47-105 harmonic 70.0 121.2 + angle_coeff @angle:16-47-105 harmonic 85.0 119.4 + angle_coeff @angle:46-47-110 harmonic 40.0 121.0 + angle_coeff @angle:13-47-110 harmonic 80.0 122.0 + angle_coeff @angle:48-47-110 harmonic 80.0 122.0 + angle_coeff @angle:1-47-110 harmonic 80.0 125.0 + angle_coeff @angle:2-48-12 harmonic 70.0 120.0 + angle_coeff @angle:12-48-12 harmonic 85.0 120.0 + angle_coeff @angle:3-48-13 harmonic 70.0 119.7 + angle_coeff @angle:25-48-48 harmonic 10.0 90.0 + angle_coeff @angle:48-48-48 harmonic 63.0 120.0 + 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121.6 + angle_coeff @angle:49-84-87 harmonic 35.0 132.1 + angle_coeff @angle:57-84-87 harmonic 70.0 107.7 + angle_coeff @angle:20-84-87 harmonic 70.0 110.6 + angle_coeff @angle:16-84-87 harmonic 70.0 111.0 + angle_coeff @angle:61-84-87 harmonic 70.0 111.9 + angle_coeff @angle:13-84-87 harmonic 70.0 132.1 + angle_coeff @angle:48-84-87 harmonic 70.0 132.1 + angle_coeff @angle:86-84-87 harmonic 70.0 132.1 + angle_coeff @angle:3-84-87 harmonic 85.0 120.0 + angle_coeff @angle:49-85-57 harmonic 35.0 120.0 + angle_coeff @angle:13-85-57 harmonic 70.0 121.6 + angle_coeff @angle:49-85-85 harmonic 35.0 130.7 + angle_coeff @angle:57-85-85 harmonic 70.0 106.3 + angle_coeff @angle:13-85-85 harmonic 70.0 130.7 + angle_coeff @angle:48-86-48 harmonic 63.0 120.0 + angle_coeff @angle:48-86-56 harmonic 70.0 124.0 + angle_coeff @angle:48-86-82 harmonic 63.0 120.0 + angle_coeff @angle:48-86-83 harmonic 63.0 120.0 + angle_coeff @angle:48-86-84 harmonic 63.0 120.0 + angle_coeff @angle:48-86-86 harmonic 63.0 120.0 + angle_coeff @angle:56-86-86 harmonic 70.0 124.0 + angle_coeff @angle:48-86-87 harmonic 63.0 120.0 + angle_coeff @angle:48-86-88 harmonic 63.0 120.0 + angle_coeff @angle:49-87-60 harmonic 35.0 120.0 + angle_coeff @angle:46-87-60 harmonic 35.0 126.8 + angle_coeff @angle:13-87-60 harmonic 70.0 128.6 + angle_coeff @angle:49-87-84 harmonic 35.0 125.7 + angle_coeff @angle:46-87-84 harmonic 35.0 126.8 + angle_coeff @angle:84-87-84 harmonic 70.0 103.8 + angle_coeff @angle:82-87-84 harmonic 70.0 110.4 + angle_coeff @angle:2-87-84 harmonic 70.0 125.0 + angle_coeff @angle:13-87-84 harmonic 70.0 125.0 + angle_coeff @angle:3-87-84 harmonic 70.0 130.0 + angle_coeff @angle:60-87-84 harmonic 85.0 106.4 + angle_coeff @angle:84-87-86 harmonic 70.0 125.7 + angle_coeff @angle:49-87-87 harmonic 35.0 127.5 + angle_coeff @angle:60-87-87 harmonic 70.0 107.3 + angle_coeff @angle:84-87-87 harmonic 70.0 107.3 + angle_coeff @angle:86-87-87 harmonic 70.0 127.5 + angle_coeff @angle:84-87-88 harmonic 70.0 103.8 + angle_coeff @angle:48-88-49 harmonic 35.0 128.6 + angle_coeff @angle:49-88-61 harmonic 35.0 118.9 + angle_coeff @angle:13-88-61 harmonic 70.0 118.9 + angle_coeff @angle:19-88-61 harmonic 70.0 118.9 + angle_coeff @angle:61-88-87 harmonic 70.0 111.9 + angle_coeff @angle:4-89-90 harmonic 80.0 134.0 + angle_coeff @angle:90-89-91 harmonic 70.0 91.0 + angle_coeff @angle:4-89-91 harmonic 80.0 134.0 + angle_coeff @angle:13-90-89 harmonic 55.0 127.0 + angle_coeff @angle:89-90-91 harmonic 50.0 94.0 + angle_coeff @angle:13-90-91 harmonic 50.0 126.0 + angle_coeff @angle:24-91-46 harmonic 35.0 108.0 + angle_coeff @angle:13-91-46 harmonic 35.0 114.3 + angle_coeff @angle:44-91-46 harmonic 35.0 114.3 + angle_coeff @angle:46-91-46 harmonic 35.0 114.3 + angle_coeff @angle:16-91-46 harmonic 37.5 108.0 + angle_coeff @angle:46-91-47 harmonic 35.0 109.5 + angle_coeff @angle:46-91-89 harmonic 37.5 110.0 + angle_coeff @angle:24-91-89 harmonic 70.0 117.0 + angle_coeff @angle:46-91-90 harmonic 35.0 111.0 + angle_coeff @angle:16-91-90 harmonic 55.0 109.0 + angle_coeff @angle:91-91-91 harmonic 30.0 79.2 + angle_coeff @angle:13-91-91 harmonic 37.5 117.2 + angle_coeff @angle:44-91-91 harmonic 37.5 117.2 + angle_coeff @angle:46-91-91 harmonic 37.5 117.2 + angle_coeff @angle:24-91-91 harmonic 37.5 126.0 + angle_coeff @angle:16-91-91 harmonic 55.0 128.0 + angle_coeff @angle:89-91-91 harmonic 63.0 85.0 + angle_coeff @angle:47-91-91 harmonic 63.0 114.0 + angle_coeff @angle:90-91-91 harmonic 80.0 89.0 + angle_coeff @angle:13-95-13 harmonic 172.8 120.0 + angle_coeff @angle:13-95-46 harmonic 144.0 120.0 + angle_coeff @angle:13-101-45 harmonic 35.0 109.5 + angle_coeff @angle:45-101-45 harmonic 43.6 106.4 + angle_coeff @angle:45-101-48 harmonic 50.0 112.5 + angle_coeff @angle:13-101-48 harmonic 50.0 120.5 + angle_coeff @angle:13-102-103 harmonic 80.0 117.5 + angle_coeff @angle:48-102-103 harmonic 80.0 117.5 + angle_coeff @angle:103-102-103 harmonic 80.0 125.0 + angle_coeff @angle:25-103-25 harmonic 10.0 109.5 + angle_coeff @angle:25-103-102 harmonic 10.0 109.5 + angle_coeff @angle:13-104-13 harmonic 45.0 109.5 + angle_coeff @angle:3-105-10 harmonic 70.0 117.6 + angle_coeff @angle:3-105-13 harmonic 70.0 117.6 + angle_coeff @angle:3-105-45 harmonic 35.0 119.2 + angle_coeff @angle:45-105-47 harmonic 35.0 119.2 + angle_coeff @angle:13-105-47 harmonic 70.0 121.2 + angle_coeff @angle:3-105-47 harmonic 70.0 121.6 + angle_coeff @angle:3-105-51 harmonic 70.0 117.6 + angle_coeff @angle:47-105-51 harmonic 70.0 121.2 + angle_coeff @angle:45-105-60 harmonic 30.0 125.8 + angle_coeff @angle:6-105-60 harmonic 70.0 125.8 + angle_coeff @angle:10-105-60 harmonic 70.0 125.8 + angle_coeff @angle:13-105-60 harmonic 70.0 125.8 + angle_coeff @angle:51-105-60 harmonic 70.0 125.8 + angle_coeff @angle:45-105-62 harmonic 30.0 128.8 + angle_coeff @angle:60-105-62 harmonic 70.0 105.4 + angle_coeff @angle:6-105-62 harmonic 70.0 128.8 + angle_coeff @angle:10-105-62 harmonic 70.0 128.8 + angle_coeff @angle:13-105-62 harmonic 70.0 128.8 + angle_coeff @angle:51-105-62 harmonic 70.0 128.8 + angle_coeff @angle:4-106-24 harmonic 20.0 109.5 + angle_coeff @angle:24-106-24 harmonic 20.0 109.5 + angle_coeff @angle:13-107-13 harmonic 50.0 118.0 + angle_coeff @angle:3-107-13 harmonic 50.0 121.9 + angle_coeff @angle:1-108-13 harmonic 35.0 110.5 + angle_coeff @angle:13-108-13 harmonic 60.0 110.0 + angle_coeff @angle:13-108-20 harmonic 60.0 100.0 + angle_coeff @angle:20-108-20 harmonic 60.0 110.0 + angle_coeff @angle:13-108-21 harmonic 35.0 110.5 + angle_coeff @angle:45-108-45 harmonic 35.0 109.5 + angle_coeff @angle:13-108-45 harmonic 35.0 110.5 + angle_coeff @angle:46-108-46 harmonic 35.0 109.5 + angle_coeff @angle:13-108-46 harmonic 35.0 110.5 + angle_coeff @angle:13-108-65 harmonic 35.0 110.5 + angle_coeff @angle:13-108-66 harmonic 35.0 110.5 + angle_coeff @angle:13-108-108 harmonic 50.0 112.0 + angle_coeff @angle:46-109-48 harmonic 35.0 123.3 + angle_coeff @angle:46-109-50 harmonic 35.0 120.0 + angle_coeff @angle:13-109-50 harmonic 70.0 124.0 + angle_coeff @angle:46-109-109 harmonic 35.0 120.0 + angle_coeff @angle:13-109-109 harmonic 70.0 124.0 + angle_coeff @angle:50-109-109 harmonic 70.0 124.0 + angle_coeff @angle:48-109-109 harmonic 85.0 117.0 + angle_coeff @angle:4-110-47 harmonic 160.0 180.0 + angle_coeff @angle:47-110-47 harmonic 160.0 180.0 + } #(end of angle_coeffs) + + # Rules for creating angle interactions according to atom type: + # AngleTypeName AtomType1 AtomType2 AtomType3 + # (* = wildcard) + + write_once("Data Angles By Type") { + @angle:25-1-25 @atom:*_b*_a25_d*_i* @atom:*_b*_a1_d*_i* @atom:*_b*_a25_d*_i* + @angle:1-2-2 @atom:*_b*_a1_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* + @angle:2-2-2 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* + @angle:2-2-3 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* + @angle:2-2-5 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a5_d*_i* + @angle:2-2-6 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i* + @angle:6-2-6 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i* + @angle:5-2-6 @atom:*_b*_a5_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i* + @angle:2-2-10 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* + @angle:3-2-10 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* + @angle:6-2-10 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* + @angle:10-2-10 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* + @angle:5-2-10 @atom:*_b*_a5_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* + @angle:10-2-12 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a12_d*_i* + @angle:6-2-13 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a13_d*_i* + @angle:10-2-15 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a15_d*_i* + @angle:2-2-16 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a16_d*_i* + @angle:10-2-16 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a16_d*_i* + @angle:2-2-20 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i* + @angle:6-2-20 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i* + @angle:10-2-20 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i* + @angle:3-2-24 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a24_d*_i* + @angle:2-2-24 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a24_d*_i* + @angle:2-2-44 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* + @angle:6-2-44 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* + @angle:10-2-44 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* + @angle:13-2-44 @atom:*_b*_a13_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* + @angle:3-2-44 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* + @angle:2-2-48 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a48_d*_i* + @angle:10-2-48 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a48_d*_i* + @angle:2-2-51 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a51_d*_i* + @angle:6-2-51 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a51_d*_i* + @angle:2-2-53 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a53_d*_i* + @angle:2-2-55 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a55_d*_i* + @angle:10-2-80 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a80_d*_i* + @angle:2-3-4 @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* + @angle:1-3-4 @atom:*_b*_a1_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* + @angle:3-3-4 @atom:*_b*_a3_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* + @angle:4-3-4 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* + @angle:4-3-5 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a5_d*_i* + @angle:4-3-6 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a6_d*_i* + @angle:5-3-10 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a10_d*_i* + @angle:4-3-10 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a10_d*_i* + @angle:5-3-12 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a12_d*_i* + @angle:12-3-12 @atom:*_b*_a12_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a12_d*_i* + @angle:5-3-13 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* + @angle:13-3-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* + @angle:1-3-13 @atom:*_b*_a1_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* + @angle:3-3-13 @atom:*_b*_a3_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* + @angle:4-3-13 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* + @angle:10-3-20 @atom:*_b*_a10_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i* + @angle:13-3-20 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i* + @angle:4-3-20 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i* + @angle:13-3-21 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a21_d*_i* + @angle:4-3-21 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a21_d*_i* + @angle:24-3-24 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* + @angle:2-3-24 @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* + @angle:3-3-24 @atom:*_b*_a3_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* + @angle:6-3-24 @atom:*_b*_a6_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* + @angle:10-3-24 @atom:*_b*_a10_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* + @angle:13-3-24 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* + @angle:4-3-24 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* + @angle:20-3-24 @atom:*_b*_a20_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* + @angle:13-3-44 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a44_d*_i* + @angle:4-3-44 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a44_d*_i* + @angle:13-3-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* + @angle:46-3-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* + @angle:4-3-46 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* + @angle:24-3-46 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* + @angle:5-3-46 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* + @angle:20-3-46 @atom:*_b*_a20_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* + @angle:24-3-47 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a47_d*_i* + @angle:4-3-47 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a47_d*_i* + @angle:46-3-48 @atom:*_b*_a46_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* + @angle:24-3-48 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* + @angle:13-3-48 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* + @angle:5-3-48 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* + @angle:4-3-48 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* + @angle:20-3-48 @atom:*_b*_a20_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* + @angle:48-3-48 @atom:*_b*_a48_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* + @angle:13-3-50 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a50_d*_i* + @angle:46-3-50 @atom:*_b*_a46_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a50_d*_i* + @angle:4-3-50 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a50_d*_i* + @angle:10-3-52 @atom:*_b*_a10_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* + @angle:2-3-52 @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* + @angle:6-3-52 @atom:*_b*_a6_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* + @angle:13-3-52 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* + @angle:48-3-52 @atom:*_b*_a48_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* + @angle:4-3-52 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* + @angle:52-3-52 @atom:*_b*_a52_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* + @angle:46-3-56 @atom:*_b*_a46_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a56_d*_i* + @angle:4-3-56 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a56_d*_i* + @angle:47-3-57 @atom:*_b*_a47_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a57_d*_i* + @angle:56-3-57 @atom:*_b*_a56_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a57_d*_i* + @angle:57-3-57 @atom:*_b*_a57_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a57_d*_i* 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@atom:*_b*_a16_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i* + @angle:89-91-91 @atom:*_b*_a89_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i* + @angle:47-91-91 @atom:*_b*_a47_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i* + @angle:90-91-91 @atom:*_b*_a90_d*_i* @atom:*_b*_a91_d*_i* @atom:*_b*_a91_d*_i* + @angle:13-95-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a95_d*_i* @atom:*_b*_a13_d*_i* + @angle:13-95-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a95_d*_i* @atom:*_b*_a46_d*_i* + @angle:13-101-45 @atom:*_b*_a13_d*_i* @atom:*_b*_a101_d*_i* @atom:*_b*_a45_d*_i* + @angle:45-101-45 @atom:*_b*_a45_d*_i* @atom:*_b*_a101_d*_i* @atom:*_b*_a45_d*_i* + @angle:45-101-48 @atom:*_b*_a45_d*_i* @atom:*_b*_a101_d*_i* @atom:*_b*_a48_d*_i* + @angle:13-101-48 @atom:*_b*_a13_d*_i* @atom:*_b*_a101_d*_i* @atom:*_b*_a48_d*_i* + @angle:13-102-103 @atom:*_b*_a13_d*_i* @atom:*_b*_a102_d*_i* @atom:*_b*_a103_d*_i* + @angle:48-102-103 @atom:*_b*_a48_d*_i* @atom:*_b*_a102_d*_i* @atom:*_b*_a103_d*_i* + @angle:103-102-103 @atom:*_b*_a103_d*_i* @atom:*_b*_a102_d*_i* @atom:*_b*_a103_d*_i* + @angle:25-103-25 @atom:*_b*_a25_d*_i* @atom:*_b*_a103_d*_i* @atom:*_b*_a25_d*_i* + @angle:25-103-102 @atom:*_b*_a25_d*_i* @atom:*_b*_a103_d*_i* @atom:*_b*_a102_d*_i* + @angle:13-104-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a104_d*_i* @atom:*_b*_a13_d*_i* + @angle:3-105-10 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a10_d*_i* + @angle:3-105-13 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a13_d*_i* + @angle:3-105-45 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a45_d*_i* + @angle:45-105-47 @atom:*_b*_a45_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a47_d*_i* + @angle:13-105-47 @atom:*_b*_a13_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a47_d*_i* + @angle:3-105-47 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a47_d*_i* + @angle:3-105-51 @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a51_d*_i* + @angle:47-105-51 @atom:*_b*_a47_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a51_d*_i* + @angle:45-105-60 @atom:*_b*_a45_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i* + @angle:6-105-60 @atom:*_b*_a6_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i* + @angle:10-105-60 @atom:*_b*_a10_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i* + @angle:13-105-60 @atom:*_b*_a13_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i* + @angle:51-105-60 @atom:*_b*_a51_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a60_d*_i* + @angle:45-105-62 @atom:*_b*_a45_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i* + @angle:60-105-62 @atom:*_b*_a60_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i* + @angle:6-105-62 @atom:*_b*_a6_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i* + @angle:10-105-62 @atom:*_b*_a10_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i* + @angle:13-105-62 @atom:*_b*_a13_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i* + @angle:51-105-62 @atom:*_b*_a51_d*_i* @atom:*_b*_a105_d*_i* @atom:*_b*_a62_d*_i* + @angle:4-106-24 @atom:*_b*_a4_d*_i* @atom:*_b*_a106_d*_i* @atom:*_b*_a24_d*_i* + @angle:24-106-24 @atom:*_b*_a24_d*_i* @atom:*_b*_a106_d*_i* @atom:*_b*_a24_d*_i* + @angle:13-107-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a107_d*_i* @atom:*_b*_a13_d*_i* + @angle:3-107-13 @atom:*_b*_a3_d*_i* @atom:*_b*_a107_d*_i* @atom:*_b*_a13_d*_i* + @angle:1-108-13 @atom:*_b*_a1_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a13_d*_i* + @angle:13-108-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a13_d*_i* + @angle:13-108-20 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a20_d*_i* + @angle:20-108-20 @atom:*_b*_a20_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a20_d*_i* + @angle:13-108-21 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a21_d*_i* + @angle:45-108-45 @atom:*_b*_a45_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a45_d*_i* + @angle:13-108-45 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a45_d*_i* + @angle:46-108-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a46_d*_i* + @angle:13-108-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a46_d*_i* + @angle:13-108-65 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a65_d*_i* + @angle:13-108-66 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a66_d*_i* + @angle:13-108-108 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a108_d*_i* + @angle:46-109-48 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a48_d*_i* + @angle:46-109-50 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a50_d*_i* + @angle:13-109-50 @atom:*_b*_a13_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a50_d*_i* + @angle:46-109-109 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i* + @angle:13-109-109 @atom:*_b*_a13_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i* + @angle:50-109-109 @atom:*_b*_a50_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i* + @angle:48-109-109 @atom:*_b*_a48_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i* + @angle:4-110-47 @atom:*_b*_a4_d*_i* @atom:*_b*_a110_d*_i* @atom:*_b*_a47_d*_i* + @angle:47-110-47 @atom:*_b*_a47_d*_i* @atom:*_b*_a110_d*_i* @atom:*_b*_a47_d*_i* + } #(end of angles by type) + + + + + # ----------- Dihedral Interactions: ------------ + # http://lammps.sandia.gov/doc/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName DihedralStyle parameters... + + write_once("In Settings") { + dihedral_coeff @dihedral:X-2-2-2 opls -2.5 1.25 3.1 0.0 + dihedral_coeff @dihedral:X-2-2-6 opls -2.5 1.25 3.1 0.0 + dihedral_coeff @dihedral:1-2-2-2 opls -2.0 0.7 3.0 0.0 + dihedral_coeff @dihedral:1-2-2-6 opls -2.0 0.7 3.0 0.0 + dihedral_coeff @dihedral:2-2-2-2 opls -3.4 1.25 3.1 0.0 + dihedral_coeff @dihedral:2-2-2-6 opls -3.4 1.25 3.1 0.0 + dihedral_coeff @dihedral:2-2-2-10 opls -3.4 1.25 3.1 0.0 + dihedral_coeff @dihedral:2-2-2-13 opls -3.4 1.25 3.1 0.0 + dihedral_coeff @dihedral:2-2-2-65 opls -2.0 0.5 3.25 0.0 + dihedral_coeff @dihedral:6-2-2-6 opls -3.4 1.25 3.1 0.0 + dihedral_coeff @dihedral:6-2-2-65 opls -2.0 0.5 3.25 0.0 + dihedral_coeff @dihedral:10-2-2-10 opls -3.4 1.25 3.1 0.0 + dihedral_coeff @dihedral:2-2-5-7 opls 0.3 0.0 1.3 0.0 + dihedral_coeff @dihedral:6-2-5-7 opls 0.3 0.0 1.3 0.0 + dihedral_coeff @dihedral:10-2-5-7 opls 0.3 0.0 1.3 0.0 + dihedral_coeff @dihedral:X-2-10-2 opls -2.5 1.25 3.1 0.0 + dihedral_coeff @dihedral:2-2-10-2 opls -3.4 1.25 3.1 0.0 + dihedral_coeff @dihedral:2-2-13-2 opls -3.4 1.25 3.1 0.0 + dihedral_coeff @dihedral:6-2-20-2 opls -7.4 3.0 1.8 0.0 + dihedral_coeff @dihedral:6-2-20-6 opls -8.4 3.0 1.8 0.0 + dihedral_coeff @dihedral:4-3-3-4 opls 1.6 3.2 0.0 0.0 + dihedral_coeff @dihedral:4-3-3-13 opls 0.0 0.5 0.0 0.0 + dihedral_coeff @dihedral:4-3-3-24 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-3-3-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:13-3-3-13 opls 0.7 -1.5 0.0 0.0 + dihedral_coeff @dihedral:13-3-3-24 opls -0.5 0.2 0.0 0.0 + dihedral_coeff @dihedral:13-3-3-46 opls 0.8 -0.76 0.0 0.0 + dihedral_coeff @dihedral:24-3-3-46 opls -0.9 0.3 0.0 0.0 + dihedral_coeff @dihedral:46-3-3-46 opls 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:3-3-5-7 opls 3.0 5.5 0.0 0.0 + dihedral_coeff @dihedral:4-3-5-7 opls 0.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:13-3-5-7 opls 1.5 5.5 0.0 0.0 + dihedral_coeff @dihedral:24-3-5-7 opls -2.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:46-3-5-7 opls 1.5 5.5 0.0 0.0 + dihedral_coeff @dihedral:48-3-5-7 opls 4.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:1-3-13-13 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:1-3-13-46 opls 0.0 0.0 0.36 0.0 + dihedral_coeff @dihedral:3-3-13-46 opls 0.0 0.0 0.085 0.0 + dihedral_coeff @dihedral:4-3-13-X opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-3-13-13 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-3-13-21 opls -0.65 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-3-13-44 opls 0.0 0.82 0.0 0.0 + dihedral_coeff @dihedral:4-3-13-24 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-3-13-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-3-13-48 opls 0.0 0.546 0.0 0.0 + dihedral_coeff @dihedral:5-3-13-13 opls 0.0 1.412 0.0 0.0 + dihedral_coeff @dihedral:5-3-13-44 opls 5.26 0.82 0.0 0.0 + dihedral_coeff @dihedral:5-3-13-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:13-3-13-13 opls 1.454 -0.144 -0.775 0.0 + dihedral_coeff @dihedral:13-3-13-46 opls 0.0 0.0 0.275 0.0 + dihedral_coeff @dihedral:20-3-13-13 opls 0.0 0.0 -0.553 0.0 + dihedral_coeff @dihedral:20-3-13-46 opls 0.0 0.0 0.132 0.0 + dihedral_coeff @dihedral:21-3-13-13 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:21-3-13-46 opls 0.0 0.0 0.36 0.0 + dihedral_coeff @dihedral:24-3-13-13 opls 1.173 0.189 -1.2 0.0 + dihedral_coeff @dihedral:24-3-13-21 opls 0.65 0.0 0.0 0.0 + dihedral_coeff @dihedral:24-3-13-24 opls 1.816 1.222 1.581 0.0 + dihedral_coeff @dihedral:24-3-13-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:46-3-13-13 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:46-3-13-46 opls 0.0 0.0 0.36 0.0 + dihedral_coeff @dihedral:48-3-13-46 opls 0.0 0.0 0.275 0.0 + dihedral_coeff @dihedral:52-3-13-13 opls 0.0 0.82 0.0 0.0 + dihedral_coeff @dihedral:52-3-13-44 opls 0.0 0.82 0.0 0.0 + dihedral_coeff @dihedral:52-3-13-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:65-3-13-13 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:65-3-13-46 opls 0.0 0.0 0.36 0.0 + dihedral_coeff @dihedral:107-3-13-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-3-20-13 opls 0.0 5.124 0.0 0.0 + dihedral_coeff @dihedral:4-3-20-48 opls 0.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:13-3-20-13 opls 4.669 5.124 0.0 0.0 + dihedral_coeff @dihedral:13-3-20-48 opls 1.5 5.0 0.0 0.0 + dihedral_coeff @dihedral:24-3-20-13 opls -2.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:46-3-20-13 opls 4.669 5.124 0.0 0.0 + dihedral_coeff @dihedral:48-3-20-13 opls 4.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:3-3-24-13 opls 0.4 4.9 0.0 0.0 + dihedral_coeff @dihedral:3-3-24-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:4-3-24-5 opls 0.0 6.603 0.0 0.0 + dihedral_coeff @dihedral:4-3-24-13 opls 0.0 6.089 0.0 0.0 + dihedral_coeff @dihedral:4-3-24-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:4-3-24-47 opls 0.0 6.089 0.0 0.0 + dihedral_coeff @dihedral:4-3-24-48 opls 0.0 6.089 0.0 0.0 + dihedral_coeff @dihedral:4-3-24-91 opls 0.0 6.089 0.0 0.0 + dihedral_coeff @dihedral:5-3-24-13 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:5-3-24-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:13-3-24-5 opls 4.542 6.603 1.045 0.0 + dihedral_coeff @dihedral:13-3-24-13 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:13-3-24-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:13-3-24-48 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:20-3-24-13 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:20-3-24-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:24-3-24-3 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:24-3-24-13 opls 4.6 0.0 0.0 0.0 + dihedral_coeff @dihedral:24-3-24-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:46-3-24-13 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:46-3-24-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:47-3-24-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:48-3-24-45 opls 0.0 4.9 0.0 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@dihedral:16-84-88-49 opls 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:16-84-88-61 opls 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:20-84-88-61 opls 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:49-84-88-X opls 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:49-84-88-61 opls 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:48-86-86-48 opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:48-86-86-56 opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:48-86-87-X opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:48-86-88-X opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:48-86-88-61 opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:56-86-88-X opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X-87-87-20 opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X-87-87-57 opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X-87-87-87 opls 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:49-87-87-49 opls 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:4-89-90-13 opls 0.0 6.089 0.0 0.0 + dihedral_coeff @dihedral:4-89-90-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:4-89-90-48 opls 0.0 6.089 0.0 0.0 + dihedral_coeff @dihedral:4-89-90-91 opls 0.0 20.0 0.0 0.0 + dihedral_coeff @dihedral:91-89-90-13 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:91-89-90-45 opls 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:91-89-90-48 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:91-89-90-91 opls 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:X-89-91-X opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-89-91-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:4-89-91-91 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:90-89-91-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:90-89-91-91 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X-90-91-X opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X-90-91-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X-90-91-91 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X-91-91-X opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X-91-91-24 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:13-91-91-13 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:13-91-91-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:46-91-91-46 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:46-91-91-91 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:91-91-91-91 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X-109-109-X opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:13-109-109-13 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:13-109-109-46 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:13-109-109-48 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:13-109-109-50 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:13-109-109-109 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:46-109-109-46 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:46-109-109-48 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:46-109-109-50 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:46-109-109-109 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:48-109-109-48 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:48-109-109-50 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:48-109-109-109 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:50-109-109-50 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:50-109-109-109 opls 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:109-109-109-109 opls 1.423 4.055 0.858 0.0 + dihedral_coeff @dihedral:24-3-13-53 opls 1.816 1.222 1.581 0.0 + dihedral_coeff @dihedral:52-3-13-24 opls 0.0 0.82 0.0 0.0 + dihedral_coeff @dihedral:3-13-13-53 opls 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:3-13-13-83 opls -1.697 -0.456 0.585 0.0 + dihedral_coeff @dihedral:3-13-13-84 opls -1.697 -0.456 0.585 0.0 + dihedral_coeff @dihedral:3-13-13-85 opls -1.697 -0.456 0.585 0.0 + dihedral_coeff @dihedral:5-13-13-53 opls 6.28 -1.467 2.03 0.0 + dihedral_coeff @dihedral:15-13-13-53 opls 1.428 0.086 0.029 0.0 + dihedral_coeff @dihedral:16-13-13-53 opls 1.428 0.086 0.029 0.0 + dihedral_coeff @dihedral:13-13-13-55 opls 2.732 -0.229 0.485 0.0 + dihedral_coeff @dihedral:24-13-13-83 opls 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:53-13-13-83 opls 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:24-13-13-84 opls 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:53-13-13-84 opls 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:24-13-13-85 opls 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:46-13-13-85 opls 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:53-13-13-85 opls 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:3-13-53-13 opls 1.438 -0.124 0.264 0.0 + dihedral_coeff @dihedral:3-13-53-54 opls 0.0 0.0 0.347 0.0 + dihedral_coeff @dihedral:13-13-53-54 opls 0.0 0.0 0.347 0.0 + dihedral_coeff @dihedral:46-13-55-54 opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:13-13-85-X opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:13-13-85-57 opls 1.7 -0.6 0.0 0.0 + dihedral_coeff @dihedral:46-13-85-X opls 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:55-48-55-54 opls 0.0 3.9 0.0 0.0 + dihedral_coeff @dihedral:X-48-81-X opls 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X-57-85-X opls 0.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:X-85-85-X opls 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:13-13-13-20 opls 1.3 -0.05 0.2 0.0 + dihedral_coeff @dihedral:13-13-13-47 opls 1.3 -0.05 0.2 0.0 + } #(end of dihedral_coeffs) + + # Rules for creating dihedral interactions according to atom type: + # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 + # (* = wildcard) + + write_once("Data Dihedrals By Type") { + @dihedral:X-2-2-2 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* + @dihedral:X-2-2-6 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i* + @dihedral:1-2-2-2 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* + @dihedral:1-2-2-6 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i* + @dihedral:2-2-2-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* + @dihedral:2-2-2-6 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i* + @dihedral:2-2-2-10 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* + @dihedral:2-2-2-13 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13_i* + @dihedral:2-2-2-65 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d65_i* + @dihedral:6-2-2-6 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i* + @dihedral:6-2-2-65 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d65_i* + @dihedral:10-2-2-10 @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* + @dihedral:2-2-5-7 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:6-2-5-7 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:10-2-5-7 @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:X-2-10-2 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* + @dihedral:2-2-10-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* + @dihedral:2-2-13-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d2_i* + @dihedral:6-2-20-2 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d2_i* + @dihedral:6-2-20-6 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d6_i* + @dihedral:4-3-3-4 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d4_i* + @dihedral:4-3-3-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* + @dihedral:4-3-3-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* + @dihedral:4-3-3-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* + @dihedral:13-3-3-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* + @dihedral:13-3-3-24 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* + @dihedral:13-3-3-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* + @dihedral:24-3-3-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* + @dihedral:46-3-3-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* + @dihedral:3-3-5-7 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:4-3-5-7 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:13-3-5-7 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:24-3-5-7 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:46-3-5-7 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:48-3-5-7 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* + @dihedral:1-3-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:1-3-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:3-3-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:4-3-13-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:* + @dihedral:4-3-13-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:4-3-13-21 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i* + @dihedral:4-3-13-44 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* + @dihedral:4-3-13-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* + @dihedral:4-3-13-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:4-3-13-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* + @dihedral:5-3-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:5-3-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* + @dihedral:5-3-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:13-3-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:13-3-13-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:20-3-13-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:20-3-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:21-3-13-13 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:21-3-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:24-3-13-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:24-3-13-21 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i* + @dihedral:24-3-13-24 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* + @dihedral:24-3-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:46-3-13-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:46-3-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:48-3-13-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:52-3-13-13 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:52-3-13-44 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* + @dihedral:52-3-13-46 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:65-3-13-13 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:65-3-13-46 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:107-3-13-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:4-3-20-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:4-3-20-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* + @dihedral:13-3-20-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:13-3-20-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* + @dihedral:24-3-20-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:46-3-20-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:48-3-20-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:3-3-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:3-3-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:4-3-24-5 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i* + @dihedral:4-3-24-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:4-3-24-45 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:4-3-24-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47_i* + @dihedral:4-3-24-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* + @dihedral:4-3-24-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* + @dihedral:5-3-24-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:5-3-24-45 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:13-3-24-5 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i* + @dihedral:13-3-24-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:13-3-24-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:13-3-24-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* + @dihedral:20-3-24-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:20-3-24-45 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:24-3-24-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* + @dihedral:24-3-24-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:24-3-24-45 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:46-3-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:46-3-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:47-3-24-45 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:48-3-24-45 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:48-3-24-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* + @dihedral:48-3-24-84 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* + @dihedral:48-3-24-87 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* + @dihedral:84-3-24-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* + @dihedral:84-3-24-84 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* + @dihedral:84-3-24-87 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* + @dihedral:87-3-24-45 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:87-3-24-48 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* + @dihedral:87-3-24-84 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* + @dihedral:87-3-24-87 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* + @dihedral:X-3-47-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:4-3-47-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:4-3-47-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:5-3-47-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:24-3-47-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:24-3-47-47 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:107-3-47-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:107-3-47-47 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:4-3-48-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:5-3-48-48 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-3-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:20-3-48-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:24-3-48-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:46-3-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:X-3-50-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i* + @dihedral:4-3-50-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:5-3-50-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:13-3-50-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:13-3-56-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:* + @dihedral:13-3-56-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* + @dihedral:46-3-56-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:* + @dihedral:46-3-56-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d45_i* + @dihedral:X-3-60-X @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d60_i* @atom:* + @dihedral:4-3-60-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d60_i* @atom:* + @dihedral:4-3-82-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:4-3-82-57 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d57_i* + @dihedral:4-3-82-61 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:82-3-82-57 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d57_i* + @dihedral:82-3-82-61 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:4-3-84-20 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* + @dihedral:4-3-84-87 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* + @dihedral:84-3-84-20 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* + @dihedral:84-3-84-87 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* + @dihedral:48-3-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:X-3-87-X @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:4-3-87-84 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i* + @dihedral:4-3-87-87 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* + @dihedral:24-3-87-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i* + @dihedral:24-3-87-87 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* + @dihedral:4-3-107-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* + @dihedral:13-3-107-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* + @dihedral:4-3-109-109 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:5-3-109-109 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:X-4-106-X @atom:* @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d106_i* @atom:* + @dihedral:7-5-10-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* + @dihedral:7-5-10-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d6_i* + @dihedral:7-5-13-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d2_i* + @dihedral:7-5-13-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d6_i* + @dihedral:7-5-13-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:7-5-13-46 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:7-5-13-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* + @dihedral:7-5-13-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* + @dihedral:7-5-13-50 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* + @dihedral:7-5-44-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* + @dihedral:7-5-44-45 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + @dihedral:7-5-24-3 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* + @dihedral:7-5-24-45 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:7-5-47-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:7-5-48-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:7-5-51-20 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* + @dihedral:7-5-56-3 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i* + @dihedral:7-5-64-4 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d4_i* + @dihedral:7-5-64-5 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d5_i* + @dihedral:7-5-79-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i* + @dihedral:7-5-79-23 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:7-5-79-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* + @dihedral:X-13-13-3 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* + @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:X-13-13-24 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* + @dihedral:1-13-13-1 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d1_i* + @dihedral:1-13-13-5 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i* + @dihedral:1-13-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:1-13-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:3-13-13-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* + @dihedral:3-13-13-5 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i* + @dihedral:3-13-13-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:3-13-13-15 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* + @dihedral:3-13-13-16 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* + @dihedral:3-13-13-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* + @dihedral:3-13-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:3-13-13-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* + @dihedral:3-13-13-80 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* + @dihedral:5-13-13-5 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i* + @dihedral:5-13-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:5-13-13-20 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* + @dihedral:5-13-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* + @dihedral:5-13-13-24 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* + @dihedral:5-13-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:13-13-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-13-15 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* + @dihedral:13-13-13-16 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* + @dihedral:13-13-13-19 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* + @dihedral:13-13-13-21 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i* + @dihedral:13-13-13-44 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* + @dihedral:13-13-13-24 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* + @dihedral:13-13-13-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:13-13-13-51 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* + @dihedral:13-13-13-53 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* + @dihedral:13-13-13-65 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d65_i* + @dihedral:13-13-13-66 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d66_i* + @dihedral:13-13-13-79 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* + @dihedral:13-13-13-107 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* + @dihedral:13-13-13-108 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* + @dihedral:15-13-13-46 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:16-13-13-46 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:19-13-13-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:20-13-13-20 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* + @dihedral:20-13-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:21-13-13-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i* + @dihedral:21-13-13-44 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* + @dihedral:21-13-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:44-13-13-44 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* + @dihedral:44-13-13-46 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:44-13-13-48 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* + @dihedral:24-13-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:24-13-13-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* + @dihedral:24-13-13-80 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* + @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* + @dihedral:46-13-13-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-13-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* + @dihedral:46-13-13-53 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* + @dihedral:46-13-13-55 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* + @dihedral:46-13-13-59 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* + @dihedral:46-13-13-62 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i* + @dihedral:46-13-13-65 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d65_i* + @dihedral:46-13-13-66 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d66_i* + @dihedral:46-13-13-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* + @dihedral:46-13-13-80 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* + @dihedral:46-13-13-82 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i* + @dihedral:46-13-13-83 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* + @dihedral:46-13-13-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* + @dihedral:46-13-13-87 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* + @dihedral:46-13-13-88 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i* + @dihedral:46-13-13-102 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i* + @dihedral:46-13-13-104 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i* + @dihedral:46-13-13-107 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* + @dihedral:46-13-13-108 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* + @dihedral:46-13-13-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* + @dihedral:48-13-13-53 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* + @dihedral:108-13-13-108 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* + @dihedral:13-13-15-17 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i* + @dihedral:46-13-15-17 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i* + @dihedral:13-13-16-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-16-16 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* + @dihedral:46-13-16-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-16-16 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* + @dihedral:46-13-16-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* + @dihedral:X-13-18-19 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i* + @dihedral:46-13-18-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i* + @dihedral:X-13-19-18 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* + @dihedral:X-13-19-19 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* + @dihedral:13-13-19-19 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* + @dihedral:46-13-19-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* + @dihedral:X-13-20-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:56-13-20-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:57-13-20-13 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-20-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* + @dihedral:13-13-20-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-20-64 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* + @dihedral:46-13-20-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:* + @dihedral:46-13-20-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* + @dihedral:46-13-20-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* + @dihedral:46-13-20-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-20-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* + @dihedral:46-13-20-64 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* + @dihedral:X-13-24-45 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:3-13-24-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* + @dihedral:3-13-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:3-13-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:13-13-24-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* + @dihedral:13-13-24-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-24-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:13-13-24-59 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* + @dihedral:13-13-24-79 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* + @dihedral:13-13-24-91 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* + @dihedral:46-13-24-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* + @dihedral:46-13-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-24-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-24-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* + @dihedral:48-13-24-59 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* + @dihedral:13-13-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-44-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-44-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-44-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* + @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:X-13-47-50 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* + @dihedral:1-13-47-47 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:13-13-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:13-13-47-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* + @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:46-13-47-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* + @dihedral:46-13-47-110 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i* + @dihedral:47-13-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:47-13-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:X-13-48-48 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:1-13-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* + @dihedral:21-13-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:64-13-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:65-13-48-48 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:X-13-50-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:13-13-50-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* + @dihedral:46-13-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:46-13-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* + @dihedral:46-13-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* + @dihedral:13-13-51-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:* + @dihedral:13-13-51-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-51-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* + @dihedral:13-13-53-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-53-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-53-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-53-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-53-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d48_i* + @dihedral:46-13-53-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* + @dihedral:13-13-55-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* + @dihedral:13-13-55-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-55-54 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* + @dihedral:46-13-55-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-55-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-55-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-56-18 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d18_i* + @dihedral:X-13-57-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:* + @dihedral:13-13-57-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:* + @dihedral:13-13-57-62 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* + @dihedral:13-13-57-82 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* + @dihedral:20-13-57-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:* + @dihedral:20-13-57-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* + @dihedral:20-13-57-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* + @dihedral:13-13-59-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:* + @dihedral:13-13-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* + @dihedral:46-13-59-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:* + @dihedral:13-13-62-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i* @atom:* + @dihedral:46-13-62-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i* @atom:* + @dihedral:46-13-64-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* + @dihedral:46-13-64-52 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* + @dihedral:48-13-64-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* + @dihedral:48-13-64-52 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* + @dihedral:X-13-79-23 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:X-13-79-24 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i* + @dihedral:13-13-79-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-79-23 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:46-13-79-5 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d5_i* + @dihedral:46-13-79-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-79-23 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:46-13-79-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-80-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:* + @dihedral:13-13-80-60 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i* + @dihedral:13-13-80-84 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* + @dihedral:46-13-80-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:* + @dihedral:46-13-80-60 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i* + @dihedral:46-13-80-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* + @dihedral:13-13-82-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:46-13-82-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:13-13-83-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* @atom:* + @dihedral:46-13-83-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* @atom:* + @dihedral:1-13-84-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:13-13-84-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:13-13-84-57 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i* + @dihedral:21-13-84-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:46-13-84-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:1-13-87-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:13-13-87-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:21-13-87-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:46-13-87-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:13-13-88-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:46-13-88-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:X-13-90-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d90_i* @atom:* + @dihedral:46-13-90-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d90_i* @atom:* + @dihedral:46-13-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:13-13-95-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-95-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d46_i* + @dihedral:13-13-102-103 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* + @dihedral:46-13-102-103 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* + @dihedral:13-13-104-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-104-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13_i* + @dihedral:X-13-105-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:* + @dihedral:13-13-105-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:* + @dihedral:13-13-105-62 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i* + @dihedral:13-13-105-82 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i* + @dihedral:20-13-105-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:* + @dihedral:20-13-105-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i* + @dihedral:20-13-105-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i* + @dihedral:3-13-107-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-107-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* + @dihedral:13-13-107-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-107-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* + @dihedral:46-13-107-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-107-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d48_i* + @dihedral:13-13-108-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i* + @dihedral:13-13-108-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i* + @dihedral:46-13-108-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-108-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* + @dihedral:46-13-108-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i* + @dihedral:13-13-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:46-13-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* + @dihedral:46-13-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:46-13-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:17-15-48-X @atom:*_b*_a*_d17_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d48_i* @atom:* + @dihedral:17-15-48-48 @atom:*_b*_a*_d17_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-16-16-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* + @dihedral:13-16-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-16-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* + @dihedral:13-16-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* + @dihedral:84-16-82-X @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:84-16-82-61 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:82-16-84-49 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* + @dihedral:82-16-84-83 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d83_i* + @dihedral:82-16-84-88 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* + @dihedral:X-16-91-X @atom:* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d91_i* @atom:* + @dihedral:19-18-48-X @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d48_i* @atom:* + @dihedral:19-18-48-48 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:18-18-56-13 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* + @dihedral:18-18-56-46 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d46_i* + @dihedral:X-19-19-X @atom:* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:* + @dihedral:13-19-19-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13_i* + @dihedral:13-19-19-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d46_i* + @dihedral:13-19-19-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* + @dihedral:13-19-19-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i* + @dihedral:46-19-19-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* + @dihedral:46-19-19-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i* + @dihedral:19-19-47-13 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:19-19-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:19-19-47-47 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:13-20-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* + @dihedral:13-20-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + @dihedral:13-20-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:13-20-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:13-20-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* + @dihedral:13-20-47-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* + @dihedral:3-20-48-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-20-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-20-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* + @dihedral:64-20-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-20-51-5 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d5_i* + @dihedral:13-20-51-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d13_i* + @dihedral:13-20-51-20 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* + @dihedral:13-20-51-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i* + @dihedral:13-20-56-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i* + @dihedral:13-20-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* + @dihedral:X-20-64-52 @atom:* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* + @dihedral:13-20-64-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13_i* + @dihedral:13-20-64-52 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* + @dihedral:48-20-64-4 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d4_i* + @dihedral:84-20-82-61 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:82-20-84-88 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@atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:82-24-48-48 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:84-24-48-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:X-24-59-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:* + @dihedral:X-24-59-49 @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d49_i* + @dihedral:45-24-59-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:* + @dihedral:X-24-60-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d60_i* @atom:* + @dihedral:X-24-79-23 @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:13-24-79-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* + @dihedral:45-24-79-48 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* + @dihedral:13-24-82-61 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:45-24-82-16 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* + @dihedral:45-24-82-20 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i* + @dihedral:45-24-82-61 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:48-24-82-16 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* + @dihedral:48-24-82-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i* + @dihedral:48-24-82-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:X-24-84-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:3-24-84-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* + @dihedral:45-24-84-16 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* + @dihedral:45-24-84-20 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* + @dihedral:48-24-84-16 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* + @dihedral:48-24-84-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* + @dihedral:3-24-86-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:3-24-86-56 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* + @dihedral:3-24-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* + @dihedral:47-24-86-48 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:47-24-86-56 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* + @dihedral:X-24-87-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:X-24-88-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:3-24-91-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* + @dihedral:3-24-91-89 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* + @dihedral:3-24-91-91 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:45-24-91-46 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* + @dihedral:45-24-91-89 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* + @dihedral:45-24-91-91 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:X-24-106-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d106_i* @atom:* + @dihedral:13-44-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* + @dihedral:13-44-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* + 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@atom:*_b*_a*_d48_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:47-46-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:47-46-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:X-47-47-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:* + @dihedral:X-47-47-19 @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d19_i* + @dihedral:3-47-47-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d24_i* + @dihedral:3-47-47-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:5-47-47-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:5-47-47-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:13-47-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* + @dihedral:13-47-47-19 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d19_i* + @dihedral:13-47-47-20 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d20_i* + @dihedral:13-47-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:19-47-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:20-47-47-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:21-47-47-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d21_i* + @dihedral:21-47-47-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* + @dihedral:46-47-47-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* + @dihedral:13-47-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:46-47-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:46-47-48-56 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* + @dihedral:47-47-48-48 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-47-50-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i* + @dihedral:13-47-50-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:13-47-50-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i* + @dihedral:13-47-50-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* + @dihedral:13-47-50-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* + @dihedral:24-47-50-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i* + @dihedral:46-47-50-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i* + @dihedral:46-47-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:46-47-50-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i* + @dihedral:46-47-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* + @dihedral:46-47-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* + @dihedral:X-47-84-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:X-47-86-48 @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:3-47-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* + @dihedral:49-47-86-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:* + @dihedral:49-47-86-24 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d24_i* + @dihedral:X-47-87-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:X-47-88-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:13-47-110-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47_i* + @dihedral:46-47-110-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47_i* + @dihedral:X-48-48-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:* + @dihedral:X-48-48-13 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* + @dihedral:X-48-48-48 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:X-48-48-49 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:1-48-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:1-48-48-49 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:13-48-48-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* + @dihedral:13-48-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:13-48-48-49 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:13-48-48-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* + @dihedral:21-48-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:21-48-48-49 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:44-48-48-49 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:47-48-48-49 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:48-48-48-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* + @dihedral:48-48-48-49 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:48-48-48-50 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* + @dihedral:48-48-48-55 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* + @dihedral:48-48-48-60 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* + @dihedral:48-48-48-65 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d65_i* + @dihedral:48-48-48-66 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d66_i* + @dihedral:48-48-48-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* + @dihedral:48-48-48-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* + @dihedral:49-48-48-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* + @dihedral:49-48-48-50 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* + @dihedral:49-48-48-60 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* + @dihedral:49-48-48-65 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d65_i* + @dihedral:49-48-48-66 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d66_i* + @dihedral:49-48-48-86 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* + @dihedral:49-48-48-109 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* + @dihedral:56-48-48-86 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* + @dihedral:48-48-50-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:48-48-50-47 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:56-48-50-46 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:56-48-50-47 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:48-48-53-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* + @dihedral:48-48-53-54 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* + @dihedral:X-48-55-45 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* + @dihedral:48-48-55-45 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* + @dihedral:55-48-55-13 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13_i* + @dihedral:55-48-55-45 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* + @dihedral:60-48-55-45 @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* + @dihedral:X-48-56-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:* + @dihedral:48-48-56-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* + @dihedral:49-48-56-48 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* + @dihedral:X-48-60-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* @atom:* + @dihedral:X-48-79-23 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* + @dihedral:48-48-79-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i* + @dihedral:48-48-79-24 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i* + @dihedral:48-48-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:48-48-86-56 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* + @dihedral:48-48-86-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* + @dihedral:49-48-86-48 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:49-48-86-56 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* + @dihedral:49-48-86-86 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* + @dihedral:56-48-86-48 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:56-48-86-86 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* + @dihedral:49-48-88-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i* + @dihedral:56-48-101-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d101_i* @atom:*_b*_a*_d13_i* + @dihedral:48-48-102-103 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* + @dihedral:48-48-109-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* + @dihedral:48-48-109-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:48-48-109-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:X-50-50-49 @atom:* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d49_i* + @dihedral:3-50-50-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i* + @dihedral:13-50-50-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i* + @dihedral:13-50-50-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:13-50-50-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:46-50-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* + @dihedral:46-50-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:47-50-50-47 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* + @dihedral:13-50-109-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* + @dihedral:13-50-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:46-50-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* + @dihedral:46-50-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:46-50-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:47-50-109-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* + @dihedral:47-50-109-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:47-50-109-109 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:13-53-82-61 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:48-53-82-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* + @dihedral:45-55-59-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d59_i* @atom:* + @dihedral:13-56-56-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* + @dihedral:13-56-56-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* + @dihedral:48-56-56-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* + @dihedral:X-56-59-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d59_i* @atom:* + @dihedral:X-56-59-49 @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d49_i* + @dihedral:X-56-60-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d60_i* @atom:* + @dihedral:X-56-62-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d62_i* @atom:* + @dihedral:X-56-82-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:48-56-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:48-56-86-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* + @dihedral:X-57-60-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d60_i* @atom:* + @dihedral:45-57-60-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d60_i* @atom:* + @dihedral:X-57-61-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d61_i* @atom:* + @dihedral:X-57-62-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* @atom:* + @dihedral:X-57-81-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d81_i* @atom:* + @dihedral:X-57-82-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:X-57-82-49 @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d49_i* + @dihedral:45-57-82-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:X-57-84-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:45-57-84-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:61-57-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:84-57-86-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:X-60-60-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d60_i* @atom:* + @dihedral:X-60-61-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d61_i* @atom:* + @dihedral:X-60-80-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d80_i* @atom:* + @dihedral:X-60-81-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d81_i* @atom:* + @dihedral:X-60-87-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:48-60-87-84 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i* + @dihedral:60-60-87-84 @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i* + @dihedral:X-61-61-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d61_i* @atom:* + @dihedral:X-61-62-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d62_i* @atom:* + @dihedral:X-61-82-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:* + @dihedral:X-61-82-49 @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d49_i* + @dihedral:83-61-82-16 @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* + @dihedral:88-61-82-16 @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* + @dihedral:88-61-82-20 @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i* + @dihedral:X-61-83-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:* + @dihedral:82-61-83-49 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d49_i* + @dihedral:82-61-83-84 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* + @dihedral:X-61-84-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:X-61-88-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:82-61-88-84 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d84_i* + @dihedral:X-80-84-X @atom:* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:X-82-84-X @atom:* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:16-82-86-48 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:20-82-86-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:57-82-86-48 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:61-82-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:X-82-87-X @atom:* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:X-83-84-X @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:X-83-84-49 @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* + @dihedral:49-83-84-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:49-83-84-16 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* + @dihedral:49-83-84-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* + @dihedral:61-83-84-16 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* + @dihedral:61-83-84-20 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* + @dihedral:61-83-84-49 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* + @dihedral:X-83-86-48 @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:61-83-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:61-83-87-X @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:84-83-87-X @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:X-84-84-X @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:* + @dihedral:X-84-84-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* + @dihedral:16-84-84-49 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* + @dihedral:49-84-84-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* + @dihedral:X-84-86-48 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:16-84-86-48 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:20-84-86-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:57-84-86-48 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:X-84-87-X @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:X-84-87-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i* + @dihedral:49-84-87-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i* + @dihedral:X-84-88-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i* + @dihedral:16-84-88-49 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i* + @dihedral:16-84-88-61 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* + @dihedral:20-84-88-61 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* + @dihedral:49-84-88-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:49-84-88-61 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* + @dihedral:48-86-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* + @dihedral:48-86-86-56 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* + @dihedral:48-86-87-X @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d87_i* @atom:* + @dihedral:48-86-88-X @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:48-86-88-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* + @dihedral:56-86-88-X @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:* + @dihedral:X-87-87-20 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d20_i* + @dihedral:X-87-87-57 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d57_i* + @dihedral:X-87-87-87 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* + @dihedral:49-87-87-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i* + @dihedral:4-89-90-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13_i* + @dihedral:4-89-90-45 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d45_i* + @dihedral:4-89-90-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d48_i* + @dihedral:4-89-90-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* + @dihedral:91-89-90-13 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13_i* + @dihedral:91-89-90-45 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d45_i* + @dihedral:91-89-90-48 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d48_i* + @dihedral:91-89-90-91 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* + @dihedral:X-89-91-X @atom:* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:* + @dihedral:4-89-91-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* + @dihedral:4-89-91-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:90-89-91-46 @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* + @dihedral:90-89-91-91 @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:X-90-91-X @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:* + @dihedral:X-90-91-46 @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* + @dihedral:X-90-91-91 @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:X-91-91-X @atom:* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:* + @dihedral:X-91-91-24 @atom:* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d24_i* + @dihedral:13-91-91-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d13_i* + @dihedral:13-91-91-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* + @dihedral:46-91-91-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* + @dihedral:46-91-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:91-91-91-91 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* + @dihedral:X-109-109-X @atom:* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:* + @dihedral:13-109-109-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* + @dihedral:13-109-109-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:13-109-109-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i* + @dihedral:13-109-109-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* + @dihedral:13-109-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:46-109-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* + @dihedral:46-109-109-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i* + @dihedral:46-109-109-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* + @dihedral:46-109-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:48-109-109-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i* + @dihedral:48-109-109-50 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* + @dihedral:48-109-109-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:50-109-109-50 @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* + @dihedral:50-109-109-109 @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:109-109-109-109 @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* + @dihedral:24-3-13-53 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* + @dihedral:52-3-13-24 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* + @dihedral:3-13-13-53 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* + @dihedral:3-13-13-83 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* + @dihedral:3-13-13-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* + @dihedral:3-13-13-85 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* + @dihedral:5-13-13-53 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* + @dihedral:15-13-13-53 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* + @dihedral:16-13-13-53 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* + @dihedral:13-13-13-55 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* + @dihedral:24-13-13-83 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* + @dihedral:53-13-13-83 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* + @dihedral:24-13-13-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* + @dihedral:53-13-13-84 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* + @dihedral:24-13-13-85 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* + @dihedral:46-13-13-85 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* + @dihedral:53-13-13-85 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* + @dihedral:3-13-53-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* + @dihedral:3-13-53-54 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* + @dihedral:13-13-53-54 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* + @dihedral:46-13-55-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* + @dihedral:13-13-85-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:* + @dihedral:13-13-85-57 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d57_i* + @dihedral:46-13-85-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:* + @dihedral:55-48-55-54 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* + @dihedral:X-48-81-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d81_i* @atom:* + @dihedral:X-57-85-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d85_i* @atom:* + @dihedral:X-85-85-X @atom:* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d85_i* @atom:* + @dihedral:13-13-13-20 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* + @dihedral:13-13-13-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* + } #(end of dihedrals by type) + + + + + # ---------- Improper Interactions: ---------- + # http://lammps.sandia.gov/doc/improper_harmonic.html + # Syntax: + # improper_coeff ImproperTypeName ImproperStyle parameters + + write_once("In Settings") { + improper_coeff @improper:X-X-3-4 harmonic 10.5 180.0 + improper_coeff @improper:X-X-3-52 harmonic 10.5 180.0 + improper_coeff @improper:X-X-24-X harmonic 2.5 180.0 + improper_coeff @improper:X-X-47-X harmonic 15.0 180.0 + improper_coeff @improper:X-X-48-X harmonic 2.5 180.0 + } #(end of improper_coeffs) + + # Rules for creating dihedral interactions according to atom type: + # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 + # (* = wildcard) + write_once("Data Impropers By Type (opls_imp.py)") { + @improper:X-X-3-4 @atom:* @atom:* @atom:*_b*_a*_d*_i3 @atom:*_b*_a*_d*_i4 + @improper:X-X-3-52 @atom:* @atom:* @atom:*_b*_a*_d*_i3 @atom:*_b*_a*_d*_i52 + @improper:X-X-24-X @atom:* @atom:* @atom:*_b*_a*_d*_i24 @atom:* + @improper:X-X-47-X @atom:* @atom:* @atom:*_b*_a*_d*_i47 @atom:* + @improper:X-X-48-X @atom:* @atom:* @atom:*_b*_a*_d*_i48 @atom:* + } #(end of impropers by type) + + + + + # -------- (descriptive comment) -------- + # ---- biologically relevant atom types: ---- + # 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 + # ---------- (end of comment) ---------- + + + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid opls + improper_style hybrid harmonic + pair_style hybrid lj/cut/coul/long 10.0 10.0 + pair_modify mix geometric + special_bonds lj/coul 0.0 0.0 0.5 + kspace_style pppm 0.0001 + } #end of init parameters + + # Note: We use "hybrid" styles in case the user later wishes to + # combine the molecules built using this force-field with other + # molecules that use other styles. (This is not necessarily + # a good idea, but LAMMPS and moltemplate both allow it.) + # For more information: + # http://lammps.sandia.gov/doc/pair_hybrid.html + # http://lammps.sandia.gov/doc/bond_hybrid.html + # http://lammps.sandia.gov/doc/angle_hybrid.html + # http://lammps.sandia.gov/doc/dihedral_hybrid.html + # http://lammps.sandia.gov/doc/improper_hybrid.html + + +} # OPLSAA + + + + + +############################### NOTES #################################### +# +# This file was generated (on 2017-7-18) using this script: +# +# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls +# +# The oplsaa.prm file was downloaded from the TINKER website +# https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm +# (You can build a smaller version of this file by editing the oplsaa.prm +# file and deleting the lines beginning with "atom" that you don't need, +# and subsequently running tinkerparm2lt.py on the new file. This can +# help reduce the number of atom types, which can help with visualization, +# and in some cases may also improve performance.) +# +# The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED: +# special_bonds lj/coul 0.0 0.0 0.5 +# (See http://lammps.sandia.gov/doc/special_bonds.html for details) +# +# WARNING: All Urey-Bradley interactions have been IGNORED including: +# ffid1 ffid2 ffid3 K r0 +# ureybrad 35 34 35 38.25 1.5537 +# +# WARNING: Many of these atoms are UNITED-ATOM (UA) atoms (#1-56). This means +# the hydrogen atoms have been absorbed into the heavy atoms, and the +# force-field modified accordingly. (Hopefully, moltemplate will +# complain if you attempt to bond these atoms to hydrogen atoms.) +########################################################################## diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt new file mode 100644 index 0000000000..a3e9f3ee78 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt @@ -0,0 +1,2 @@ +OPLSAA force-field conversion tools provided by +Jason Lambert, Sebastian Echeverri, and Andrew Jewett diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm b/tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm new file mode 100644 index 0000000000..ff0e3e445c --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm @@ -0,0 +1,87 @@ + ########################################################################### + ## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## + ## SOURCE: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 ## + ## CREDIT: Sebastian Echeverri (file format conversion) ## + ########################################################################### + ## This file was used with "tinkerparm2lt.py" to create "loplsaa.lt" ## + ########################################################################### + +atom 80L 13L CT "Alkane CH3- (LOPLS CT_CH3)" 6 12.011 4 +atom 81L 13L CT "Alkane -CH2- (LOPLS CT_CH2)" 6 12.011 4 +atom 85LCH3 46 HC "Alkane H-C CH3 (LOPLS HC_CH3)" 1 1.008 1 +atom 85LCH2 46 HC "Alkane H-C CH2 (LOPLS HC_CH2)" 1 1.008 1 +atom 87L 47L CM "Alkene RH-C= (LOPLS CM_CH)" 6 12.011 3 +atom 89L 46 HC "Alkene H-C= (LOPLS HC_CH)" 1 1.008 1 +atom 86L 47L CM "Alkene R2-C= (LOPLS)" 6 12.011 3 +atom 88L 47L CM "Alkene H2-C= (LOPLS)" 6 12.011 3 +atom 169L 47L CM "Chloroalkene Cl-CH= (LOPLS)" 6 12.011 3 +atom 266L 47L CM "Uracil & Thymine C5 (LOPLS)" 6 12.011 3 +atom 267L 47L CM "Uracil & Thymine C6 (LOPLS)" 6 12.011 3 +atom 280L 47L CM "Cytosine C5 (LOPLS)" 6 12.011 3 +atom 281L 47L CM "Cytosine C6 (LOPLS)" 6 12.011 3 +atom 324L 47L CM "CytosineH+ C5 (LOPLS)" 6 12.011 3 +atom 325L 47L CM "CytosineH+ C6 (LOPLS)" 6 12.011 3 +atom 340L 47L CM "Trifluorothymine CF3- (LOPLS)" 6 12.011 4 +atom 342L 47L CM "Chloroalkene Cl2-C= (LOPLS)" 6 12.011 3 +atom 458L 47L CM "Vinyl Ether =CH-OR (LOPLS)" 6 12.011 3 +atom 459L 47L CM "Vinyl Ether =CR-OR (LOPLS)" 6 12.011 3 +atom 649L 47L CM "Cl..CH3..Cl- Sn2 TS (LOPLS)" 6 12.011 5 +atom 900L 47L CM "Allene/Ketene H2C=C=X (LOPLS)" 6 12.011 3 +atom 901L 47L CM "Allene/Ketene HRC=C=X (LOPLS)" 6 12.011 3 +atom 902L 47L CM "Allene/Ketene R2C=C=X (LOPLS)" 6 12.011 3 + +vdw 80L 3.5000 0.0660 +vdw 81L 3.5000 0.0660 +vdw 85LCH3 2.5000 0.0300 +vdw 85LCH2 2.5000 0.026290630975 +vdw 87L 3.5500 0.0760 +vdw 89L 2.4200 0.0300 +vdw 86L 3.5500 0.0760 +vdw 88L 3.5500 0.0760 +vdw 169L 3.5500 0.0760 +vdw 266L 3.5000 0.0800 +vdw 267L 3.5000 0.0800 +vdw 280L 3.5000 0.0800 +vdw 281L 3.5000 0.0800 +vdw 324L 3.5000 0.0800 +vdw 325L 3.5000 0.0800 +vdw 340L 3.5000 0.0800 +vdw 342L 3.5500 0.0760 +vdw 458L 3.5500 0.0760 +vdw 459L 3.5500 0.0760 +vdw 649L 3.5500 0.0760 +vdw 900L 3.3000 0.0860 +vdw 901L 3.3000 0.0860 +vdw 902L 3.3000 0.0860 + +# New torsion angle parameters +# Taken from table 2 of +# Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 +torsion 13L 13L 13L 13L 0.6446926386 0 1 -0.2143420172 180 2 0.1782194073 0 3 0 180 4 # offset V0=-0.0731209369 +torsion 0 47L 47L 0 0.0 0 1 12.2502629063 180 2 0.0 0 3 0 180 4 # offset V0=0.0 +torsion 47L 47L 13L 13L -0.8050121893 0 1 0.3218905354 180 2 -0.1032768881 0 3 0 180 4 # offset V0=-0.3574832696 +torsion 13L 13L 13L 47L 0.4821902486 0 1 0.1343683078 180 2 0.1777461759 0 3 0 180 4 # offset V0=0.4405726577 + +charge 80L -0.222 #"Alkane CH3- (LOPLS)" "CT_CH3" 3.50 0.0660 +charge 81L -0.148 #"Alkane -CH2- (LOPLS)" "CT_CH2" 3.50 0.0660 +charge 85LCH3 0.074 #"Alkane H-C CH3 (LOPLS)" "HC_CH3" 2.50 0.0300 +charge 85LCH2 0.074 #"Alkane H-C CH2 (LOPLS)" "HC_CH2" 2.50 0.0263 +charge 87L -0.160 #"Alkene RH-C= (LOPLS)" "CM_CH" 3.55 0.0760 +charge 89L 0.160 #"Alkene H-C= (LOPLS)" "HC_CH" 2.42 0.0300 +charge 86L 0.0000 +charge 88L -0.2300 +charge 169L 0.0050 +charge 266L -0.0700 +charge 267L 0.0800 +charge 280L -0.0600 +charge 281L 0.1000 +charge 324L -0.0600 +charge 325L 0.1000 +charge 340L 0.1800 +charge 342L 0.1200 +charge 458L -0.0300 +charge 459L 0.0850 +charge 649L -0.3440 +charge 900L -0.2500 +charge 901L -0.1000 +charge 902L 0.0500 diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/README.txt b/tools/moltemplate/moltemplate/force_fields/sdk/README.txt new file mode 100644 index 0000000000..6ca9e8f98f --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/sdk/README.txt @@ -0,0 +1,63 @@ +README! + +v0.2 + +This is only part of the SDK force field and is to be used for lipids only. Only parameters from: + +Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 +http://dx.doi.org/10.1021/jp9107206 + +are used. + +NOTE: We extracted the parameters from that publication from the files +distributed with the "EMC" tool. If you use these files, please also cite: +P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. + + +This works for any topology built using the following types: + +Name Structure Charge +NC -CH2CH2-N-(CH3)3 +1 +NH -CH2CH2-NH3 +1 +PH -PO4- -1 +PHE -PO4- (PE lipid) -1 +GL -CH2CH-CH2- +EST1 -CH2CO2- +EST2 -H2CO2- +CMD2 -HC=CH- (cis) +CM -CH2CH2CH2- +CT CH3CH2CH2- +CT2 CH3CH2- +W (H2O)3 + +This coarse-grainng allows for design of a wide variety of lipids. + +NEW! in v0.2: + SDK Cholesterol model has been added! Using parameters from: + +MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 +http://dx.doi.org/10.1063/1.4937153 + +are used. The following types are defined specifically for cholesterol: + +Name Structure Location +C2T -CH-(CH3)2 Tail +CM2 -CH2-CH2- Tail +CM2R -CH2-CH2- Ring A +CMDB -CH2-C=CH- Ring A/B +CMB -CH2-CH-CH- Ring B/C +CMR -CH-CH2-CH2- Ring B/C +CMR5 -CH2-CH2-CH- Ring D +CTB -CH2-CH-CH3- Tail +CTBA -C-CH3 Ring A/B +CTBB -C-CH3 Ring C/D +OAB -CH-OH Ring A + +See the provided reference for details on the CG cholesterol topology. +A 5-10 timestep is used when using cholesterol. + +Several limiations, due to missing parameters: +-use of cholesterol with type "NH" is not possible. +-use of cholesterol with type "PHE" is not possible. + +--- diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt b/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt new file mode 100644 index 0000000000..f610085113 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt @@ -0,0 +1,423 @@ +# Autogenerated by EMC 2 LT tool v0.2 on 2017-06-29 +# +# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units +# +# Adapted from EMC by Pieter J. in 't Veld +# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 + +SDK { + write_once("Data Masses") { + @atom:CM 42.080400 # CM + @atom:CMD2 26.037800 # CMD2 + @atom:CT 43.088300 # CT + @atom:CT2 29.061500 # CT2 + @atom:EST1 58.036600 # EST1 + @atom:EST2 58.036600 # EST2 + @atom:GL 41.072500 # GL + @atom:NC 87.164400 # NC + @atom:NH 44.076100 # NH + @atom:PH 94.971600 # PH + @atom:PHE 94.971600 # PHE + @atom:W 54.045600 # W + @atom:C2T 43.090000 # C2T + @atom:CM2 28.050000 # CM2 + @atom:CM2R 28.050000 # CM2R + @atom:CMDB 39.060000 # CMDB + @atom:CMB 40.060000 # CMB + @atom:CMR 41.070000 # CMR + @atom:CMR5 41.070000 # CMR5 + @atom:CTB 42.080000 # CTB + @atom:CTBA 27.050000 # CTBA + @atom:CTBB 27.050000 # CTBB + @atom:OAB 30.030000 # OAB + } # end of atom masses + + # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- + replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} + replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} + replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} + replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} + replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} + replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} + replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} + replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} + replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} + replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} + replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} + replace{ @atom:W @atom:W_bW_aW_dW_iW} + replace{ @atom:C2T @atom:C2T_bC2T_aC2T_dC2T_iC2T} + replace{ @atom:CM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2} + replace{ @atom:CM2R @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R} + replace{ @atom:CMDB @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB} + replace{ @atom:CMB @atom:CMB_bCMB_aCMB_dCMB_iCMB} + replace{ @atom:CMR @atom:CMR_bCMR_aCMR_dCMR_iCMR} + replace{ @atom:CMR5 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5} + replace{ @atom:CTB @atom:CTB_bCTB_aCTB_dCTB_iCTB} + replace{ @atom:CTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA} + replace{ @atom:CTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB} + replace{ @atom:OAB @atom:OAB_bOAB_aOAB_dOAB_iOAB} + # END EQUIVALENCE + + write_once("In Settings") { + # ----- Non-Bonded interactions ----- + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W + pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE + pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W + pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # C2T-NC + pair_coeff @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CMR5-CT + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.252000 4.767700 # C2T-CTBA + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.469000 4.585000 # CT-CTB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.331000 4.771400 # C2T-CMR + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.383000 4.403000 # CT-CTBA + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.252000 4.767700 # C2T-CTBB + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.383000 4.403000 # CT-CTBB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # C2T-GL + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CT-OAB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.254000 4.610100 # C2T-CM2R + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.383000 4.403000 # CT2-CTB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.330000 4.295000 # C2T-CMD2 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.312000 4.221000 # CT2-CTBA + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.331000 4.771400 # C2T-CMR5 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.312000 4.221000 # CT2-CTBB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # C2T-W + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.415000 3.950500 # CT2-OAB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:C2T_bC2T_aC2T_dC2T_iC2T lj9_6 0.400000 4.811500 # C2T-C2T + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.269000 5.015500 # CTB-CTB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # C2T-OAB + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CTB-EST1 + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # C2T-PH + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CTB-EST2 + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.354000 4.894100 # C2T-CMDB + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CTB-NC + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.297000 4.527200 # C2T-CT2 + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.464800 # CTB-CTBA + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.291000 4.588000 # C2T-CM2 + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.464800 # CTB-CTBB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.391000 4.545500 # C2T-CM + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CTB-GL + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.409000 4.860100 # C2T-CT + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CTB-W + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.283000 4.910900 # C2T-CTB + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CTB-OAB + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.310000 4.656400 # C2T-CMB + pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CTB-PH + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # C2T-EST1 + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBA-NC + pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # C2T-EST2 + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBA-EST1 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.420000 4.506000 # CM-CMR + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBA-EST2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.390000 4.434200 # CM-CM2R + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBA-W + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.420000 4.506000 # CM-CMR5 + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBA-GL + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.561000 4.093000 # CM-OAB + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.461000 # CTBA-CTBA + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.362000 4.379000 # CM-CMDB + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBA-CTBB + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.336000 4.461900 # CM-CM2 + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBA-PH + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.444000 4.545500 # CM-CTB + pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBA-OAB + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.420000 4.506000 # CM-CMB + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBB-W + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.362000 4.363500 # CM-CTBA + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBB-NC + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.362000 4.363500 # CM-CTBB + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBB-GL + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.248000 4.936800 # CM2-PH + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBB-EST1 + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.413000 4.066900 # CM2-OAB + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBB-EST2 + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.237000 4.440300 # CM2-CM2R + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBB-PH + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.248000 4.231300 # CM2-CMD2 + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBB-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.333000 4.484600 # CM2-CMR5 + pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBB-CTBB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.228000 4.319900 # CM2-CT2 + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST1-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.265000 4.461000 # CM2-CM2 + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST2-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.267000 4.369700 # CM2-CMDB + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.669000 4.093000 # GL-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.301000 4.454600 # CM2-CT + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.637000 3.931900 # NC-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.353000 4.524600 # CM2-CTB + pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:W_bW_aW_dW_iW lj9_6 1.026000 4.025500 # OAB-W + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.333000 4.484600 # CM2-CMB + pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.928000 3.616600 # OAB-PH + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.306000 5.113800 # CM2-NC + pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.580000 3.680000 # OAB-OAB + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.366000 4.380500 # CM2-EST1 + pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.366000 4.380500 # CM2-EST2 + } # end of nonbonded parameters + + write_once("In Settings") { + # ----- Bonds ----- + bond_coeff @bond:CM-CM harmonic 6.160000 3.640000 # CM-CM + bond_coeff @bond:CM-CMD2 harmonic 8.000000 3.030000 # CM-CMD2 + bond_coeff @bond:CM-CT harmonic 6.160000 3.650000 # CM-CT + bond_coeff @bond:CM-CT2 harmonic 9.000000 3.130000 # CM-CT2 + bond_coeff @bond:CM-EST1 harmonic 4.700000 3.550000 # CM-EST1 + bond_coeff @bond:CM-EST2 harmonic 5.100000 3.610000 # CM-EST2 + bond_coeff @bond:CM-PHE harmonic 12.000000 3.690000 # CM-PHE + bond_coeff @bond:CM-SO4 harmonic 11.000000 3.630000 # CM-SO4 + bond_coeff @bond:CMD2-CT harmonic 8.000000 3.090000 # CMD2-CT + bond_coeff @bond:CMD2-CT2 harmonic 60.000000 2.540000 # CMD2-CT2 + bond_coeff @bond:CT-CT harmonic 6.955000 3.710000 # CT-CT + bond_coeff @bond:EST1-GL harmonic 30.000000 2.880000 # EST1-GL + bond_coeff @bond:EST2-GL harmonic 8.400000 3.480000 # EST2-GL + bond_coeff @bond:GL-PHE harmonic 8.900000 3.520000 # GL-PHE + bond_coeff @bond:NC-PHE harmonic 4.800000 4.250000 # NC-PHE + bond_coeff @bond:NH-PHE harmonic 9.400000 3.600000 # NH-PHE + bond_coeff @bond:PHE1-PHE2 harmonic 2.500000 150.000000 # PHE1-PHE2 + bond_coeff @bond:C2T-CM2 harmonic 55.000000 2.500000 # C2T-CM2 + bond_coeff @bond:CM2-CTB harmonic 42.500000 2.900000 # CM2-CTB + bond_coeff @bond:CM2R-CTBA harmonic 45.000000 2.400000 # CM2R-CTBA + bond_coeff @bond:CM2R-OAB harmonic 50.000000 2.600000 # CM2R-OAB + bond_coeff @bond:CMB-CMDB harmonic 75.000000 3.500000 # CMB-CMDB + bond_coeff @bond:CMB-CMR5 harmonic 50.000000 3.000000 # CMB-CMR5 + bond_coeff @bond:CMB-CTBA harmonic 35.000000 3.400000 # CMB-CTBA + bond_coeff @bond:CMB-CTBB harmonic 50.000000 3.000000 # CMB-CTBB + bond_coeff @bond:CMDB-CTBA harmonic 40.000000 2.500000 # CMDB-CTBA + bond_coeff @bond:CMDB-OAB harmonic 55.000000 3.100000 # CMDB-OAB + bond_coeff @bond:CMR5-CTBB harmonic 60.000000 2.300000 # CMR5-CTBB + bond_coeff @bond:CMR-CTBA harmonic 50.000000 3.000000 # CMR-CTBA + bond_coeff @bond:CMR-CTBB harmonic 55.000000 2.500000 # CMR-CTBB + bond_coeff @bond:CTB-CTBB harmonic 22.500000 3.400000 # CTB-CTBB + bond_coeff @bond:CMR5-CTB harmonic 35.000000 3.100000 # CMR5-CTB + } + + write_once("Data Bonds By Type") { + @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* + @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* + @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* + @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* + @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* + @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* + @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* + @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* + @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* + @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* + @bond:C2T-CM2 @atom:*_bC2T_a*_d*_i* @atom:*_bCM2_a*_d*_i* + @bond:CM2-CTB @atom:*_bCM2_a*_d*_i* @atom:*_bCTB_a*_d*_i* + @bond:CM2R-CTBA @atom:*_bCM2R_a*_d*_i* @atom:*_bCTBA_a*_d*_i* + @bond:CM2R-OAB @atom:*_bCM2R_a*_d*_i* @atom:*_bOAB_a*_d*_i* + @bond:CMB-CMDB @atom:*_bCMB_a*_d*_i* @atom:*_bCMDB_a*_d*_i* + @bond:CMB-CMR5 @atom:*_bCMB_a*_d*_i* @atom:*_bCMR5_a*_d*_i* + @bond:CMB-CTBA @atom:*_bCMB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* + @bond:CMB-CTBB @atom:*_bCMB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* + @bond:CMDB-CTBA @atom:*_bCMDB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* + @bond:CMDB-OAB @atom:*_bCMDB_a*_d*_i* @atom:*_bOAB_a*_d*_i* + @bond:CMR5-CTBB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTBB_a*_d*_i* + @bond:CMR-CTBA @atom:*_bCMR_a*_d*_i* @atom:*_bCTBA_a*_d*_i* + @bond:CMR-CTBB @atom:*_bCMR_a*_d*_i* @atom:*_bCTBB_a*_d*_i* + @bond:CTB-CTBB @atom:*_bCTB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* + @bond:CMR5-CTB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTB_a*_d*_i* + } # end of bonds + + write_once("In Settings") { + # ----- Angles ----- + angle_coeff @angle:CM-CM-CM sdk 1.190000 173.000000 # CM-CM-CM + angle_coeff @angle:CM-CM-CMD2 sdk 1.900000 161.000000 # CM-CM-CMD2 + angle_coeff @angle:CM-CM-CT sdk 1.190000 175.000000 # CM-CM-CT + angle_coeff @angle:CM-CM-CT2 sdk 1.600000 172.000000 # CM-CM-CT2 + angle_coeff @angle:CM-CM-EST1 sdk 1.000000 178.000000 # CM-CM-EST1 + angle_coeff @angle:CM-CM-EST2 sdk 1.000000 178.000000 # CM-CM-EST2 + angle_coeff @angle:CM-CM-PHE sdk 1.100000 178.000000 # CM-CM-PHE + angle_coeff @angle:CM-CMD2-CM sdk 6.000000 110.000000 # CM-CMD2-CM + angle_coeff @angle:CM-EST1-GL sdk 0.800000 168.000000 # CM-EST1-GL + angle_coeff @angle:CM-EST2-GL sdk 0.800000 172.000000 # CM-EST2-GL + angle_coeff @angle:CM-PHE-NC sdk 3.300000 112.000000 # CM-PHE-NC + angle_coeff @angle:CT-CM-CT sdk 1.093000 175.500000 # CT-CM-CT + angle_coeff @angle:CT-CM-CT2 sdk 1.600000 172.000000 # CT-CM-CT2 + angle_coeff @angle:CT-CMD2-CT sdk 7.700000 116.000000 # CT-CMD2-CT + angle_coeff @angle:CT2-CM-CT2 sdk 1.700000 173.000000 # CT2-CM-CT2 + angle_coeff @angle:CT2-CMD2-CT2 sdk 12.000000 110.000000 # CT2-CMD2-CT2 + angle_coeff @angle:EST1-GL-EST2 sdk 1.000000 95.000000 # EST1-GL-EST2 + angle_coeff @angle:EST1-GL-PHE sdk 1.400000 124.000000 # EST1-GL-PHE + angle_coeff @angle:EST2-GL-PHE sdk 2.000000 138.000000 # EST2-GL-PHE + angle_coeff @angle:GL-PHE-NC sdk 3.100000 112.000000 # GL-PHE-NC + angle_coeff @angle:GL-PHE-NH sdk 4.000000 102.000000 # GL-PHE-NH + angle_coeff @angle:C2T-CM2-CTB sdk 8.000000 160.000000 # C2T-CM2-CTB + angle_coeff @angle:CM2-CTB-CTBB sdk 4.000000 130.000000 # CM2-CTB-CTBB + angle_coeff @angle:CM2R-CTBA-CMB harmonic 40.000000 112.500000 # CM2R-CTBA-CMB + angle_coeff @angle:CM2R-CTBA-CMDB harmonic 22.500000 75.900000 # CM2R-CTBA-CMDB + angle_coeff @angle:CM2R-CTBA-CMR harmonic 35.000000 98.700000 # CM2R-CTBA-CMR + angle_coeff @angle:CM2R-OAB-CMDB harmonic 40.000000 63.900000 # CM2R-OAB-CMDB + angle_coeff @angle:CMB-CMDB-CTBA harmonic 45.000000 68.600000 # CMB-CMDB-CTBA + angle_coeff @angle:CMB-CMDB-OAB harmonic 65.000000 146.600000 # CMB-CMDB-OAB + angle_coeff @angle:CMB-CMR5-CTBB harmonic 35.000000 67.800000 # CMB-CMR5-CTBB + angle_coeff @angle:CMB-CTBA-CMDB harmonic 25.000000 68.900000 # CMB-CTBA-CMDB + angle_coeff @angle:CMB-CTBA-CMR harmonic 75.000000 47.800000 # CMB-CTBA-CMR + angle_coeff @angle:CMB-CTBB-CMR5 harmonic 25.000000 68.200000 # CMB-CTBB-CMR5 + angle_coeff @angle:CMB-CTBB-CMR harmonic 50.000000 56.300000 # CMB-CTBB-CMR + angle_coeff @angle:CMB-CTBB-CTB sdk 35.000000 120.700000 # CMB-CTBB-CTB + angle_coeff @angle:CMDB-CMB-CMR5 harmonic 150.000000 175.600000 # CMDB-CMB-CMR5 + angle_coeff @angle:CMDB-CMB-CTBA harmonic 62.500000 42.500000 # CMDB-CMB-CTBA + angle_coeff @angle:CMDB-CMB-CTBB harmonic 25.000000 134.200000 # CMDB-CMB-CTBB + angle_coeff @angle:CMDB-CTBA-CMR harmonic 50.000000 108.600000 # CMDB-CTBA-CMR + angle_coeff @angle:CMR5-CNB-CTBA harmonic 15.000000 135.800000 # CMR5-CNB-CTBA + angle_coeff @angle:CMR5-CMB-CTBB harmonic 45.000000 44.000000 # CMR5-CMB-CTBB + angle_coeff @angle:CMR5-CTBB-CTB harmonic 20.000000 62.700000 # CMR5-CTBB-CTB + angle_coeff @angle:CMR-CTBB-CMR5 harmonic 75.000000 107.000000 # CMR-CTBB-CMR5 + angle_coeff @angle:CMR-CTBB-CTB sdk 37.500000 110.100000 # CMR-CTBB-CTB + angle_coeff @angle:CTBA-CM2R-OAB harmonic 25.000000 107.400000 # CTBA-CM2R-OAB + angle_coeff @angle:CTBA-CMB-CTBB harmonic 20.000000 92.200000 # CTBA-CMB-CTBB + angle_coeff @angle:CTBA-CMDB-OAB harmonic 20.000000 91.800000 # CTBA-CMDB-OAB + angle_coeff @angle:CTBA-CMR-CTBB harmonic 15.000000 115.000000 # CTBA-CMR-CTBB + angle_coeff @angle:CMB-CMR5-CTB harmonic 88.000000 131.700000 # CMB-CMR5-CTB + angle_coeff @angle:CTBB-CMR5-CTB harmonic 20.000000 77.400000 # CTBB-CMR5-CTB + angle_coeff @angle:CM2-CTB-CMR5 sdk 20.000000 118.000000 # CM2-CTB-CMR5 + angle_coeff @angle:CMR5-CTB-CTBB harmonic 62.500000 39.700000 # CMR5-CTB-CTBB + } + + write_once("Data Angles By Type") { + @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* + @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* + @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* + @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* + @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* + @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* + @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* + @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* + @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* + @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* + @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* + @angle:C2T-CM2-CTB @atom:*_b*_aC2T_d*_i* @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CM2-CTB-CTBB @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CM2R-CTBA-CMB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* + @angle:CM2R-CTBA-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* + @angle:CM2R-CTBA-CMR @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* + @angle:CM2R-OAB-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @atom:*_b*_aCMDB_d*_i* + @angle:CMB-CMDB-CTBA @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* + @angle:CMB-CMDB-OAB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* + @angle:CMB-CMR5-CTBB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CMB-CTBA-CMDB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* + @angle:CMB-CTBA-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* + @angle:CMB-CTBB-CMR5 @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* + @angle:CMB-CTBB-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR_d*_i* + @angle:CMB-CTBB-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CMDB-CMB-CMR5 @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* + @angle:CMDB-CMB-CTBA @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* + @angle:CMDB-CMB-CTBB @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CMDB-CTBA-CMR @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* + @angle:CMR5-CNB-CTBA @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCNB_d*_i* @atom:*_b*_aCTBA_d*_i* + @angle:CMR5-CMB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CMR5-CTBB-CTB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CMR-CTBB-CMR5 @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* + @angle:CMR-CTBB-CTB @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CTBA-CM2R-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* + @angle:CTBA-CMB-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CTBA-CMDB-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* + @angle:CTBA-CMR-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* + @angle:CMB-CMR5-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CTBB-CMR5-CTB @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* + @angle:CM2-CTB-CMR5 @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCMR5_d*_i* + @angle:CMR5-CTB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* + } # end of angles + + write_once("In Init") { + # Warning: This is a very generic "In Init" section, further + # modification prior to any simulation is extremely likely + units real + atom_style full + bond_style hybrid harmonic + angle_style hybrid sdk + pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 + special_bonds lj/coul 0.0 0.0 0.0 + } # end init +} # SDK diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipidONLY.lt b/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipidONLY.lt new file mode 100644 index 0000000000..de10509439 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipidONLY.lt @@ -0,0 +1,221 @@ +# Autogenerated by EMC 2 LT tool v0.2 on 2017-02-27 +# +# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=harmonic sdk_lipids.prm --name=SDK_lipidONLY +# +# Adapted from EMC by Pieter J. in 't Veld +# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 + +SDK { + write_once("Data Masses") { + @atom:CM 42.080400 # CM + @atom:CMD2 26.037800 # CMD2 + @atom:CT 43.088300 # CT + @atom:CT2 29.061500 # CT2 + @atom:EST1 58.036600 # EST1 + @atom:EST2 58.036600 # EST2 + @atom:GL 41.072500 # GL + @atom:NC 87.164400 # NC + @atom:NH 44.076100 # NH + @atom:PH 94.971600 # PH + @atom:PHE 94.971600 # PHE + @atom:W 54.045600 # W + } # end of atom masses + + # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- + replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} + replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} + replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} + replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} + replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} + replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} + replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} + replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} + replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} + replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} + replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} + replace{ @atom:W @atom:W_bW_aW_dW_iW} + # END EQUIVALENCE + + write_once("In Settings") { + # ----- Non-Bonded interactions ----- + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE + pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE + pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE + pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE + pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE + pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE + pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE + pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE + pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE + pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE + pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W + pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE + pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W + pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W + } # end of nonbonded parameters + + write_once("In Settings") { + # ----- Bonds ----- + bond_coeff @bond:CM-CM harmonic 3.080000 3.640000 + bond_coeff @bond:CM-CMD2 harmonic 4.000000 3.030000 + bond_coeff @bond:CM-CT harmonic 3.080000 3.650000 + bond_coeff @bond:CM-CT2 harmonic 4.500000 3.130000 + bond_coeff @bond:CM-EST1 harmonic 2.350000 3.550000 + bond_coeff @bond:CM-EST2 harmonic 2.550000 3.610000 + bond_coeff @bond:CM-PHE harmonic 6.000000 3.690000 + bond_coeff @bond:CM-SO4 harmonic 5.500000 3.630000 + bond_coeff @bond:CMD2-CT harmonic 4.000000 3.090000 + bond_coeff @bond:CMD2-CT2 harmonic 30.000000 2.540000 + bond_coeff @bond:CT-CT harmonic 3.477500 3.710000 + bond_coeff @bond:EST1-GL harmonic 15.000000 2.880000 + bond_coeff @bond:EST2-GL harmonic 4.200000 3.480000 + bond_coeff @bond:GL-PHE harmonic 4.450000 3.520000 + bond_coeff @bond:NC-PHE harmonic 2.400000 4.250000 + bond_coeff @bond:NH-PHE harmonic 4.700000 3.600000 + bond_coeff @bond:PHE1-PHE2 harmonic 1.250000 150.000000 + } + + write_once("Data Bonds By Type") { + @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* + @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* + @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* + @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* + @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* + @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* + @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* + @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* + @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* + @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* + @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* + @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* + } # end of bonds + + write_once("In Settings") { + # ----- Angles ----- + angle_coeff @angle:CM-CM-CM harmonic 1.190000 173.000000 + angle_coeff @angle:CM-CM-CMD2 harmonic 1.900000 161.000000 + angle_coeff @angle:CM-CM-CT harmonic 1.190000 175.000000 + angle_coeff @angle:CM-CM-CT2 harmonic 1.600000 172.000000 + angle_coeff @angle:CM-CM-EST1 harmonic 1.000000 178.000000 + angle_coeff @angle:CM-CM-EST2 harmonic 1.000000 178.000000 + angle_coeff @angle:CM-CM-PHE harmonic 1.100000 178.000000 + angle_coeff @angle:CM-CMD2-CM harmonic 6.000000 110.000000 + angle_coeff @angle:CM-EST1-GL harmonic 0.800000 168.000000 + angle_coeff @angle:CM-EST2-GL harmonic 0.800000 172.000000 + angle_coeff @angle:CM-PHE-NC harmonic 3.300000 112.000000 + angle_coeff @angle:CT-CM-CT harmonic 1.093000 175.500000 + angle_coeff @angle:CT-CM-CT2 harmonic 1.600000 172.000000 + angle_coeff @angle:CT-CMD2-CT harmonic 7.700000 116.000000 + angle_coeff @angle:CT2-CM-CT2 harmonic 1.700000 173.000000 + angle_coeff @angle:CT2-CMD2-CT2 harmonic 12.000000 110.000000 + angle_coeff @angle:EST1-GL-EST2 harmonic 1.000000 95.000000 + angle_coeff @angle:EST1-GL-PHE harmonic 1.400000 124.000000 + angle_coeff @angle:EST2-GL-PHE harmonic 2.000000 138.000000 + angle_coeff @angle:GL-PHE-NC harmonic 3.100000 112.000000 + angle_coeff @angle:GL-PHE-NH harmonic 4.000000 102.000000 + } + + write_once("Data Angles By Type") { + @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* + @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* + @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* + @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* + @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* + @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* + @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* + @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* + @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* + @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* + @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* + @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* + @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* + @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* + } # end of angles + + write_once("In Init") { + # Warning: This is a very generic "In Init" section, further + # modification prior to any simulation is extremely likely + units real + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 + special_bonds lj/coul 0.0 0.0 0.0 + } # end init +} # SDK diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py new file mode 100755 index 0000000000..c924ce64e0 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py @@ -0,0 +1,613 @@ +#!/usr/bin/python + +import os, sys, getopt +import datetime + +__version__ = 0.2 + +#################### UNITS #################### +# Only used with --units flag +econv = 1.0 # Additional Factor for unit conversion if needed (energies) +lconv = 1.0 # Additional Factor for unit conversion if neededa (lengths) +dconv = 1.0 # Additional Factor for unit conversion if neededa (densities) +############################################### + +print('\nEMC 2 LT conversion tool: v%s\n' % __version__) + +def helpme(): + print 'Help for the EMC 2 LT conversion tool\n' + print 'Input takes a list of files in EMC .prm format to be read.' + print 'Additional styles (bond, angle, etc) can be modified via the',\ + 'command line. Any valid LAMMPS style can be used.\n' + print 'Styles include:' + print '--pair-style=' + print '--bond-style=' + print '--angle-style=' + print '--dihedral-style=' + print '--improper-style=\n' + print 'Default styles are lj/cut/coul/long, harmonic, harmonic, harmonic,',\ + 'harmonic \n' + print 'Other commands:' + print '--name= provides basename for output file if desired\n' + print '--units flag for manual units (no parameter needed)\n' + print 'Usage example:' + print 'emcprm2lt.py file1 file2 --bond-style=harmonic --angle-style=harmonic' + print '' + +def Abort(): + print 'Aborting...' + sys.exit() + +def WriteInit(): +# Write generic LAMMPS settings, likely need additional on a per-ff basis + foutput.write(' write_once("In Init") {\n') + foutput.write(' # Warning: This is a very generic "In Init" section, further\n') + foutput.write(' # modification prior to any simulation is extremely likely\n') + foutput.write(' units real\n') + foutput.write(' atom_style full\n') + foutput.write(' bond_style hybrid %s\n' % bstyle) + if angle_flag: + foutput.write(' angle_style hybrid %s\n' % astyle) + if torsion_flag: + foutput.write(' dihedral_style hybrid %s\n' % dstyle) + if improp_flag: + foutput.write(' improper_style hybrid %s\n' % istyle) + foutput.write(' pair_style hybrid %s %f %f\n' % (pstyle, + float(inner[0])*lconv, float(cutoff[0])*lconv)) + if pair14[0] == 'OFF': + foutput.write(' special_bonds lj/coul 0.0 0.0 0.0\n') + else: + print 'Warning: special_bonds needed, add to "In Init" section\n' + foutput.write(' } # end init\n') + +def Units(length_flag, energy_flag, density_flag): +# Check flags for all units, determine what conversions are needed, hard-coded for LAMMPS 'real' + print 'Attempting to auto-convert units... This should always be double-checked',\ + ' especially for unique potential styles' + global lconv; global econv; global dconv + if length_flag: + print 'Warning: length scale does not match LAMMPS real units, attempting conversion to angstroms' + if length[0] == 'NANOMETER': + lconv = 10.0 + print ' nanometer -> angstrom' + elif length[0] == 'MICROMETER': + lconv = 10000.0 + print ' micrometer -> angstrom' + elif length[0] == 'METER': + lconv = 10000000000.0 + print ' meter -> angstrom' + else: + print 'Length units NOT converted' + if energy_flag: + print 'Warning: energy units do not match LAMMPS real units, attempting conversion to kcal/mol' + if energy[0] == 'KJ/MOL': + econv = 0.239006 + print ' kj/mol -> kcal/mol' + elif energy[0] == 'J/MOL': + econv = 0.000239006 + print ' j/mol -> kcal/mol' + elif energy[0] == 'CAL/MOL': + econv = 0.001 + print ' cal/mol -> kcal/mol' + else: + print 'Energy units NOT converted' + if density_flag: + print 'Warning: density units do not match LAMMPS real units, attempting conversion to gram/cm^3' + if density[0] == 'KG/M^3': + dconv = 0.001 + print ' kg/m^3 -> g/cm^3' + else: + print 'Density units NOT converted' + return lconv, econv, dconv + +def ChkPotential(manual_flag, angle_flag, torsion_flag, improp_flag): +# Check type of potential, determine type of unit conversion is necessary + global beconv + if angle_flag: + global aeconv + if torsion_flag: + global deconv + if improp_flag: + global ieconv + if manual_flag == False: + # Chk bond potential + if bstyle == '' or bstyle == 'harmonic': + beconv = econv / (2*pow(lconv,2)) + else: + print 'Cannot find bond potential type, use manual units' + Abort() + if angle_flag: + if astyle == '' or astyle == 'harmonic': + aeconv = econv + elif astyle == 'cosine/squared': + aeconv = econv / 2 + elif astyle == 'sdk': + aeconv = econv + else: + print 'Cannot find angle potential type, use manual units' + Abort() + # torsion and improper not implemented fully + elif torsion_flag: + if dstyle == '' or dstyle == 'harmonic': + deconv = econv + else: + print 'Cannot find torsion potential type, use manual units' + Abort() + elif improp_flag: + if istyle == '' or istyle == 'harmonic': + ieconv = econv + else: + print 'Cannot find improper potential type, use manual units' + Abort() + else: + # Modify as needed + print 'Warning: Manual units used, set potential conversion units in script' + beconv = 1 + if angle_flag: + aeconv = 1 + if torsion_flag: + deconv = 1 + if improp_flag: + ieconv = 1 + + +### Parse input ### +if len(sys.argv) == 1: + helpme() + sys.exit() +manual_units = False # Turned on via command line +args = list(sys.argv[1:]) +myopts, args = getopt.gnu_getopt(args, 'fh', ['pair-style=', 'bond-style=', 'angle-style=', + 'dihedral-style=', 'improper-style=', 'name=', 'units']) +filenames = list(args) +pstyle = ''; bstyle = ''; astyle = ''; dstyle = ''; istyle = '' +name = '' +for opt, arg in myopts: + if opt in ('-f'): + filenames = arg + elif opt in ('--pair-style'): + pstyle = arg + elif opt in ('--bond-style'): + bstyle = arg + elif opt in ('--angle-style'): + astyle = arg + elif opt in ('--dihedral-style'): + dstyle = arg + elif opt in ('--improper-style'): + istyle = arg + elif opt in ('--name'): + name = arg + elif opt in ('--units'): + manual_units = True + print 'Manual units enabled, modify python script accordingly' + elif opt in ('-h', '--help'): + helpme() + sys.exit() + +### Check input filenames, make sure they exist ### +print 'Converting: ' +for i in range(len(filenames)): + if os.path.isfile(filenames[i]): + print '', filenames[i] + else: + print 'invalid filename:', filenames[i] + Abort() +print 'from EMC .prm to moltemplate .lt format\n' + +### Open all files ### +f = [open(fname, 'r') for fname in filenames] + +### All these settings from DEFINE should be list of fixed size ### +ffname = [[] for i in range(len(f))] +fftype = [[] for i in range(len(f))] +version = [[] for i in range(len(f))] +created1 = [[] for i in range(len(f))] +created2 = [[] for i in range(len(f))] +length = [[] for i in range(len(f))] +energy = [[] for i in range(len(f))] +density = [[] for i in range(len(f))] +mix = [[] for i in range(len(f))] +nbonded = [[] for i in range(len(f))] +inner = [[] for i in range(len(f))] +cutoff = [[] for i in range(len(f))] +pair14 = [[] for i in range(len(f))] +angle_def = [[] for i in range(len(f))] +torsion_def = [[] for i in range(len(f))] +improp_def = [[] for i in range(len(f))] # not all prm have this + +### Parse DEFINE section, save info for each file ### +for i in range(len(f)): + grab = False + for line in f[i]: + if line.strip() == 'ITEM DEFINE': + grab = True + elif line.strip() == 'ITEM END': + grab = False + elif grab: + if line.startswith('FFNAME'): + ffname[i] = line.split()[1].strip() + if line.startswith('FFTYPE'): + fftype[i] = line.split()[1].strip() + if line.startswith('VERSION'): + version[i] = line.split()[1].strip() + if line.startswith('CREATED'): + created1[i] = line.split()[1].strip() + created2[i] = line.split()[2].strip() + if line.startswith('LENGTH'): + length[i] = line.split()[1].strip() + if line.startswith('ENERGY'): + energy[i] = line.split()[1].strip() + if line.startswith('DENSITY'): + density[i] = line.split()[1].strip() + if line.startswith('MIX'): + mix[i] = line.split()[1].strip() + if line.startswith('NBONDED'): + nbonded[i] = line.split()[1].strip() + if line.startswith('INNER'): + inner[i] = line.split()[1].strip() + if line.startswith('CUTOFF'): + cutoff[i] = line.split()[1].strip() + if line.startswith('PAIR14'): + pair14[i] = line.split()[1].strip() + if line.startswith('ANGLE'): + angle_def[i] = line.split()[1].strip() + if line.startswith('TORSION'): + torsion_def[i] = line.split()[1].strip() + if line.startswith('IMPROP'): + improp_def[i] = line.split()[1].strip() + +### Sanity Checks ### +for i in range(len(f)): + for j in range(len(f)): + if ffname[j] != ffname[i]: + print 'force field files do not match' + Abort() + if length[j] != length[i]: + print 'units not identical between files' + Abort() + if energy[j] != energy[i]: + print 'units not identical between files' + Abort() + if density[j] != density[i]: + print 'units not identical between files' + Abort() + if inner[j] != inner[i]: + print 'inner cutoff not identical between files' + Abort() + if cutoff[j] != cutoff[i]: + print 'cutoff not identical between files' + Abort() + if pair14[j] != pair14[i]: + print '1-4 pair interaction not consistent between files' + Abort() + +### Check if sections exist in PRM file ### +angle_flag = False; torsion_flag = False; improp_flag = False +for i in range(len(f)): + if angle_def[i] == 'WARN': + angle_flag = True + if torsion_def[i] == 'WARN': + torsion_flag = True + if improp_def[i] == 'WARN': + improp_flag = True + +### Check which units to use, trip convert flags ### +length_flag = False; energy_flag = False; density_flag = False +if length[0] != 'ANGSTROM': + length_flag = True +if energy[0] != 'KCAL/MOL': + energy_flag = True +if density[0] != 'G/CC': + density_flag = True +if manual_units == True: + length_flag = False + energy_flag = False + density_flag = False +Units(length_flag, energy_flag, density_flag) + +### Read Whole File, save to lists ### +# Non-crucial sections include +# BONDS, ANGLE, TORSION, IMPROP, NONBOND +# Read all sections every time, only output sections when flags tripped +f = [open(fname, 'r') for fname in filenames] +masses = []; nonbond = []; bond = []; angle = []; torsion = []; improp = [] +equiv = [] +for i in range(len(f)): + MASS = False + NONBOND = False + BOND = False + ANGLE = False + TORSION = False + IMPROP = False + EQUIV = False + for line in f[i]: + if line.strip() == 'ITEM MASS': + MASS = True + elif line.strip() == 'ITEM END': + MASS = False + elif MASS: + if not line.startswith('#'): + if not line.startswith('\n'): + masses.append(line.strip().split()) + if line.strip() == 'ITEM NONBOND': + NONBOND = True + elif line.strip() == 'ITEM END': + NONBOND = False + elif NONBOND: + if not line.startswith('#'): + if not line.startswith('\n'): + nonbond.append(line.strip().split()) + if line.strip() == 'ITEM BOND': + BOND = True + elif line.strip() == 'ITEM END': + BOND = False + elif BOND: + if not line.startswith('#'): + if not line.startswith('\n'): + bond.append(line.strip().split()) + if line.strip() == 'ITEM ANGLE': + ANGLE = True + elif line.strip() == 'ITEM END': + ANGLE = False + elif ANGLE: + if not line.startswith('#'): + if not line.startswith('\n'): + angle.append(line.strip().split()) + if line.strip() == 'ITEM TORSION': + TORSION = True + elif line.strip() == 'ITEM END': + TORSION = False + elif TORSION: + if not line.startswith('#'): + if not line.startswith('\n'): + torsion.append(line.strip().split()) + if line.strip() == 'ITEM IMPROP': + IMPROP = True + elif line.strip() == 'ITEM END': + IMPROP = False + elif IMPROP: + if not line.startswith('#'): + if not line.startswith('\n'): + improp.append(line.strip().split()) + if line.strip() == 'ITEM EQUIVALENCE': + EQUIV = True + elif line.strip() == 'ITEM END': + EQUIV = False + elif EQUIV: + if not line.startswith('#'): + if not line.startswith('\n'): + equiv.append(line.strip().split()) +### Close prm files ### +for fname in f: + fname.close() + +### Sanity checks before writing LT files ### +# Check Equiv +for i in range(len(equiv)): + for j in range(len(equiv)): + if (equiv[i][0] == equiv[j][0]) and (equiv[i] != equiv[j]): + print 'Error: Identical atom types with different equivalences' + Abort() +# Check Masses +for i in range(len(masses)): + for j in range(len(masses)): + if (masses[i][0] == masses[j][0]) and (masses[i][1] != masses[j][1]): + print 'Error: Identical types with different mass' + Abort() +# Check Nonbond +for i in range(len(nonbond)): + for j in range(len(nonbond)): + if (nonbond[i][0] == nonbond[j][0]) and (nonbond[i][1] == nonbond[j][1]) and ((nonbond[i][2] != nonbond[j][2]) or (nonbond[i][3] != nonbond[j][3])): + print nonbond[i], nonbond[j] + print 'Error: Identical types with different pair-interactions' + Abort() + +### Remove double equivalences ### +for i in range(len(equiv)): + once = True + for j in range(len(equiv)): + if (equiv[i][0] == equiv[j][0]) and once: + once = False + elif (equiv[i][0] == equiv[j][0]): + equiv[j][1] = None + equiv[j][2] = 'duplicate' + if len(equiv[i]) != 6: + print 'Warning: Incorrect equivalence formatting for type %s' % equiv[i][0],\ + 'skipping type, topology may not be complete' + equiv[i][1] = None + equiv[i][2] = 'invalid_format' + +### Check Potential Styles and Set Units ### +ChkPotential(manual_units, angle_flag, torsion_flag, improp_flag) + +### Set output LT file ### +fname = 'ff_output.lt' +if name == '': + fname = ffname[0] + '.lt' +else: + fname = name + '.lt' +foutput = open(fname, 'w') + +### Output to LT format ### +foutput.write('# Autogenerated by EMC 2 LT tool v%s on %s\n' % (__version__, str(datetime.date.today()))) +foutput.write('#\n# ') +for i in range(len(sys.argv)): + foutput.write('%s ' % sys.argv[i]) +foutput.write('\n') +foutput.write('#\n') +foutput.write('# Adapted from EMC by Pieter J. in \'t Veld\n') +foutput.write('# Originally written as, FFNAME:%s STYLE:%s VERSION:%s on %s %s\n' % + (ffname[0], fftype[0], version[0], created1[0], created2[0])) +foutput.write('\n') +foutput.write('%s {\n' % ffname[0]) + +# Charges not necessary? emc file assign charges in smiles, which would +# be in the per-molecule files created by moltemplate user... not here + +### Mass Info ### +foutput.write(' write_once("Data Masses") {\n') +for i in range(len(masses)): + if equiv[i][1] != None: + foutput.write(' @atom:%s %f # %s\n' % + (masses[i][0], float(masses[i][1]), masses[i][0])) +foutput.write(' } # end of atom masses\n\n') + +### Equiv Info ### +# Write Equivalence +foutput.write(' # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----\n') +for i in range(len(equiv)): + if equiv[i][1] != None: + foutput.write(' replace{ @atom:%s @atom:%s_b%s_a%s_d%s_i%s}\n' % + (equiv[i][0], equiv[i][0], equiv[i][2], equiv[i][3], equiv[i][4], equiv[i][5])) +foutput.write(' # END EQUIVALENCE\n\n') +# Sanity check equivalences vs masses +for i in range(len(equiv)): + check = None + for j in range(len(masses)): + if equiv[i][0] == masses[j][0]: + check = 'success' + if check == None: + print equiv[i], masses[j] + print 'Atom defined in Equivlances, but not found in Masses' + Abort() +# Sanity check masses vs equivalences +for i in range(len(masses)): + check = None + for j in range(len(masses)): + if masses[i][0] == equiv[j][0]: + check = 'success' + if check == None: + print masses[i], equiv[j] + print 'Atom defined in Masses, but not found in Equivlances' + Abort() + +### Nonbonded Info ### +if pstyle == '': + print 'Warning: no non-bonded potential provided, assuming lj/cut/coul/long' + pstyle = 'lj/cut/coul/long' +foutput.write(' write_once("In Settings") {\n') +foutput.write(' # ----- Non-Bonded interactions -----\n') +# Add new types from equivalence +for i in range(len(equiv)): + once = True + for j in range(len(nonbond)): + # Get terms for new types + if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][0]): + if not equiv[i][1] == nonbond[j][1]: + line = '%s %s %s %s' % (equiv[i][0], nonbond[j][1], nonbond[j][2], nonbond[j][3]) + nonbond.append(line.split()) + if once: + once = False + line = '%s %s %s %s' % (equiv[i][0], equiv[i][0], nonbond[j][2], nonbond[j][3]) + nonbond.append(line.split()) + if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][1]): + line = '%s %s %s %s' % (equiv[i][0], nonbond[j][0], nonbond[j][2], nonbond[j][3]) + if line.split() != nonbond[-1]: + nonbond.append(line.split()) +for i in range(len(nonbond)): + atom1name = None + atom2name = None + stylename = pstyle + if pstyle == 'lj/sdk' or 'lj/sdk/coul/long': + stylename = 'lj%s_%s' % (nonbond[i][4], nonbond[i][5]) + # Cross Terms + Diagonal, normal + for j in range(len(equiv)): + if nonbond[i][0] == equiv[j][0]: + atom1name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][0], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) + if nonbond[i][1] == equiv[j][0]: + atom2name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][1], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) + if atom1name == None or atom2name == None: + print atom1name, atom2name, nonbond[i] + print 'Error: Atom in Nonbonded Pairs not found in Equivalences' + Abort() + foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' % + (atom1name, atom2name, stylename, float(nonbond[i][3])*econv, float(nonbond[i][2])*lconv)) + foutput.write(' # %s-%s\n' % (nonbond[i][0], nonbond[i][1])) +foutput.write(' } # end of nonbonded parameters\n\n') + +### Bond Info ### +if bstyle == '': + print 'Warning: no bond potential provided, assuming harmonic' + bstyle == 'harmonic' +foutput.write(' write_once("In Settings") {\n') +foutput.write(' # ----- Bonds -----\n') +for i in range(len(bond)): + foutput.write(' bond_coeff @bond:%s-%s %s %f %f' % + (bond[i][0], bond[i][1], bstyle, float(bond[i][2])*beconv, float(bond[i][3])*lconv)) + foutput.write(' # %s-%s\n' % (bond[i][0], bond[i][1])) +foutput.write(' }\n\n') +foutput.write(' write_once("Data Bonds By Type") {\n') +for i in range(len(bond)): + foutput.write(' @bond:%s-%s @atom:*_b%s_a*_d*_i* @atom:*_b%s_a*_d*_i*\n' % + (bond[i][0], bond[i][1], bond[i][0], bond[i][1])) +foutput.write(' } # end of bonds\n\n') + +### Angle Info ### +if angle_flag: + if astyle == '': + print 'Warning: no angle potential provided, assuming harmonic' + astyle == 'harmonic' + foutput.write(' write_once("In Settings") {\n') + foutput.write(' # ----- Angles -----\n') + for i in range(len(angle)): + if (len(angle[i]) > 5): # Check if extra data in angle array + foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % + (angle[i][0], angle[i][1], angle[i][2], str(angle[i][5]), float(angle[i][3])*aeconv, float(angle[i][4]))) + foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) + else: + foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % + (angle[i][0], angle[i][1], angle[i][2], astyle, float(angle[i][3])*aeconv, float(angle[i][4]))) + foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) + foutput.write(' }\n\n') + foutput.write(' write_once("Data Angles By Type") {\n') + for i in range(len(angle)): + foutput.write(' @angle:%s-%s-%s @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i*\n' % + (angle[i][0], angle[i][1], angle[i][2], angle[i][0], angle[i][1], angle[i][2])) + foutput.write(' } # end of angles\n\n') + +### Torsion/Dihedral Info ###a +# Incomplete +if torsion_flag: + if dstyle == '': + print 'Warning: no dihedral/torsion potential provided, assuming harmonic' + dstyle == 'harmonic' + foutput.write(' write_once("In Settings") {\n') + foutput.write(' # ----- Dihedrals -----\n') + for i in range(len(torsion)): + foutput.write(' dihedral_coeff @dihedral:%s-%s-%s-%s %s %f %f %f %f\n' % + (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], dstyle, float(torsion[i][4])*deconv, float(torsion[i][5]), float(torsion[i][6]))) + foutput.write(' }\n\n') + foutput.write(' write_once("Data Dihedrals By Type") {\n') + for i in range(len(torsion)): + foutput.write(' @dihedral:%s-%s-%s-%s @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i*' % + (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3])) + foutput.write(' } # end of dihedrals\n\n') + +### Improper Info ### +# Incomplete +ieconv = econv # improper coeff conversion +if improp_flag: + if istyle == '': + print 'Warning: no improper potential provided, assuming harmonic' + istyle == 'harmonic' + foutput.write(' write_once("In Settings") {\n') + foutput.write(' # ----- Impropers -----\n') + # As discussed, a check for convention of impropers is probably needed here + for i in range(len(improp)): + foutput.write(' improper_coeff @improper:%s-%s-%s-%s %s %f %f\n' % + (improp[i][0], improp[i][1], improp[i][2], improp[i][3], istyle, + float(improp[i][4]), float(improp[i][5]))) + foutput.write(' }\n\n') + foutput.write(' write_once("Data Impropers By Type") {\n') + for i in range(len(improp)): + foutput.write(' @improper:%s-%s-%s-%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s' % + (improp[i][0], improp[i][1], improp[i][2], improp[i][3], improp[i][0], improp[i][1], improp[i][2], improp[i][3])) + foutput.write(' } # end of impropers\n\n') + +### Initialization Info ### +print 'Warning: Attempting to write generic "In Init" section,',\ + 'further modification after this script is extremely likely' +WriteInit() + +foutput.write('} # %s\n' % ffname[0]) +sys.exit() diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/sdk_cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/sdk/sdk_cholesterol.prm new file mode 100644 index 0000000000..8bf9cf5caa --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/sdk/sdk_cholesterol.prm @@ -0,0 +1,233 @@ +# +# SDK interaction parameters using sdk.92172.tmp +# converted on Feb 28, 2017 by David Stelter +# to be used in conjuction with EMC v9.3.7 or higher +# + +# Force field definition + +ITEM DEFINE + +FFNAME SDK +FFTYPE COARSE +VERSION 1.0 +CREATED Feb 2017 +LENGTH ANGSTROM +ENERGY KCAL/MOL +DENSITY G/CC +MIX NONE +NBONDED 1 +INNER 9 +CUTOFF 12 +PAIR14 OFF +ANGLE WARN +TORSION IGNORE + +ITEM END + +# Literature references + +ITEM REFERENCES + +# year volume page journal + +2015 143 243144 J. Phys. Chem. B + +ITEM END + +# Masses + +ITEM MASS + +# type mass ncons charge +C2T 43.09 0 0 +CM2 28.05 0 0 +CM2R 28.05 0 0 +CMDB 39.06 0 0 +CMB 40.06 0 0 +CMR 41.07 0 0 +CMR5 41.07 0 0 +CTB 42.08 0 0 +CTBA 27.05 0 0 +CTBB 27.05 0 0 +OAB 30.03 0 0 + +ITEM END + +# Typing equivalences + +ITEM EQUIVALENCE + +# type pair bond angle torsion improper +C2T C2T C2T C2T C2T C2T +CM2 CM2 CM2 CM2 CM2 CM2 +CM2R CM2R CM2R CM2R CM2R CM2R +CMDB CMDB CMDB CMDB CMDB CMDB +CMB CMB CMB CMB CMB CMB +CMR CMR CMR CMR CMR CMR +CMR5 CMR5 CMR5 CMR5 CMR5 CMR5 +CTB CTB CTB CTB CTB CTB +CTBA CTBA CTBA CTBA CTBA CTBA +CTBB CTBB CTBB CTBB CTBB CTBB +OAB OAB OAB OAB OAB OAB + +ITEM END + +# Nonbonded parameters + +ITEM NONBOND + +# type1 type2 sigma epsilon m n +C2T NC 5.1675 0.42 9 6 +CMR5 CT 4.5455 0.444 9 6 +C2T CTBA 4.7677 0.252 9 6 +CT CTB 4.585 0.469 9 6 +C2T CMR 4.7714 0.331 9 6 +CT CTBA 4.403 0.383 9 6 +C2T CTBB 4.7677 0.252 9 6 +CT CTBB 4.403 0.383 9 6 +C2T GL 4.5455 0.444 9 6 +CT OAB 4.033 0.437 9 6 +C2T CM2R 4.6101 0.254 9 6 +CT2 CTB 4.403 0.383 9 6 +C2T CMD2 4.295 0.33 9 6 +CT2 CTBA 4.221 0.312 9 6 +C2T CMR5 4.7714 0.331 9 6 +CT2 CTBB 4.221 0.312 9 6 +C2T W 4.478 0.36 12 4 +CT2 OAB 3.9505 0.415 9 6 +C2T C2T 4.8115 0.4 9 6 +CTB CTB 5.0155 0.269 9 6 +C2T OAB 4.033 0.437 9 6 +CTB EST1 4.4425 0.47 9 6 +C2T PH 4.9925 0.32 9 6 +CTB EST2 4.4425 0.47 9 6 +C2T CMDB 4.8941 0.354 9 6 +CTB NC 5.1675 0.42 9 6 +C2T CT2 4.5272 0.297 9 6 +CTB CTBA 4.4648 0.265 9 6 +C2T CM2 4.588 0.291 9 6 +CTB CTBB 4.4648 0.265 9 6 +C2T CM 4.5455 0.391 9 6 +CTB GL 4.5455 0.444 9 6 +C2T CT 4.8601 0.409 9 6 +CTB W 4.478 0.36 12 4 +C2T CTB 4.9109 0.283 9 6 +CTB OAB 4.033 0.437 9 6 +C2T CMB 4.6564 0.31 9 6 +CTB PH 4.9925 0.32 9 6 +C2T EST1 4.4425 0.47 9 6 +CTBA NC 4.9855 0.32 9 6 +C2T EST2 4.4425 0.47 9 6 +CTBA EST1 4.2605 0.39 9 6 +CM CMR 4.506 0.42 9 6 +CTBA EST2 4.2605 0.39 9 6 +CM CM2R 4.4342 0.39 9 6 +CTBA W 4.296 0.29 12 4 +CM CMR5 4.506 0.42 9 6 +CTBA GL 4.3635 0.362 9 6 +CM OAB 4.093 0.561 9 6 +CTBA CTBA 4.461 0.265 9 6 +CM CMDB 4.379 0.362 9 6 +CTBA CTBB 4.461 0.265 9 6 +CM CM2 4.4619 0.336 9 6 +CTBA PH 4.8105 0.28 9 6 +CM CTB 4.5455 0.444 9 6 +CTBA OAB 3.84 0.38 9 6 +CM CMB 4.506 0.42 9 6 +CTBB W 4.296 0.29 12 4 +CM CTBA 4.3635 0.362 9 6 +CTBB NC 4.9855 0.32 9 6 +CM CTBB 4.3635 0.362 9 6 +CTBB GL 4.3635 0.362 9 6 +CM2 PH 4.9368 0.248 9 6 +CTBB EST1 4.2605 0.39 9 6 +CM2 OAB 4.0669 0.413 9 6 +CTBB EST2 4.2605 0.39 9 6 +CM2 CM2R 4.4403 0.237 9 6 +CTBB PH 4.8105 0.28 9 6 +CM2 CMD2 4.2313 0.248 9 6 +CTBB OAB 3.84 0.38 9 6 +CM2 CMR5 4.4846 0.333 9 6 +CTBB CTBB 4.461 0.265 9 6 +CM2 CT2 4.3199 0.228 9 6 +EST1 OAB 3.99 1.1 9 6 +CM2 CM2 4.461 0.265 9 6 +EST2 OAB 3.99 1.1 9 6 +CM2 CMDB 4.3697 0.267 9 6 +GL OAB 4.093 0.669 9 6 +CM2 CT 4.4546 0.301 9 6 +NC OAB 3.9319 0.637 9 6 +CM2 CTB 4.5246 0.353 9 6 +OAB W 4.0255 1.026 9 6 +CM2 CMB 4.4846 0.333 9 6 +OAB PH 3.6166 0.928 9 6 +CM2 NC 5.1138 0.306 9 6 +OAB OAB 3.68 0.58 9 6 +CM2 EST1 4.3805 0.366 9 6 +CM2 EST2 4.3805 0.366 9 6 + +ITEM END + +# Bond parameters + +ITEM BOND + +# type1 type2 k l0 +C2T CM2 55 2.5 +CM2 CTB 42.5 2.9 +CM2R CTBA 45 2.4 +CM2R OAB 50 2.6 +CMB CMDB 75 3.5 +CMB CMR5 50 3.0 +CMB CTBA 35 3.4 +CMB CTBB 50 3.0 +CMDB CTBA 40 2.5 +CMDB OAB 55 3.1 +CMR5 CTBB 60 2.3 +CMR CTBA 50 3.0 +CMR CTBB 55 2.5 +CTB CTBB 22.5 3.4 +CMR5 CTB 35 3.1 + +ITEM END + +# Angle parameters + +ITEM ANGLE + +# type1 type2 type3 k theta0 type +C2T CM2 CTB 8 160.0 sdk +CM2 CTB CTBB 4 130.0 sdk +CM2R CTBA CMB 40 112.5 harmonic +CM2R CTBA CMDB 22.5 75.9 harmonic +CM2R CTBA CMR 35 98.7 harmonic +CM2R OAB CMDB 40 63.9 harmonic +CMB CMDB CTBA 45 68.6 harmonic +CMB CMDB OAB 65 146.6 harmonic +CMB CMR5 CTBB 35 67.8 harmonic +CMB CTBA CMDB 25 68.9 harmonic +CMB CTBA CMR 75 47.8 harmonic +CMB CTBB CMR5 25 68.2 harmonic +CMB CTBB CMR 50 56.3 harmonic +CMB CTBB CTB 35 120.7 sdk +CMDB CMB CMR5 150 175.6 harmonic +CMDB CMB CTBA 62.5 42.5 harmonic +CMDB CMB CTBB 25 134.2 harmonic +CMDB CTBA CMR 50 108.6 harmonic +CMR5 CNB CTBA 15 135.8 harmonic +CMR5 CMB CTBB 45 44.0 harmonic +CMR5 CTBB CTB 20 62.7 harmonic +CMR CTBB CMR5 75 107.0 harmonic +CMR CTBB CTB 37.5 110.1 sdk +CTBA CM2R OAB 25 107.4 harmonic +CTBA CMB CTBB 20 92.2 harmonic +CTBA CMDB OAB 20 91.8 harmonic +CTBA CMR CTBB 15 115.0 harmonic +CMB CMR5 CTB 88 131.7 harmonic +CTBB CMR5 CTB 20 77.4 harmonic +CM2 CTB CMR5 20 118.0 sdk +CMR5 CTB CTBB 62.5 39.7 harmonic + +ITEM END + diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/sdk_lipids.prm b/tools/moltemplate/moltemplate/force_fields/sdk/sdk_lipids.prm new file mode 100644 index 0000000000..2bf0769c6d --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/sdk/sdk_lipids.prm @@ -0,0 +1,222 @@ +# +# SDK interaction parameters using sdk.92172.tmp +# converted by sdk.pl v1.0, August 31, 2014 by Pieter J. in 't Veld +# to be used in conjuction with EMC v9.3.7 or higher +# + +# Force field definition + +ITEM DEFINE + +FFNAME SDK +FFTYPE COARSE +VERSION 1.0 +CREATED Oct 2014 +LENGTH ANGSTROM +ENERGY KCAL/MOL +DENSITY G/CC +MIX NONE +NBONDED 1 +INNER 9 +CUTOFF 12 +PAIR14 OFF +ANGLE WARN +TORSION IGNORE + +ITEM END + +# Literature references + +ITEM REFERENCES + +# year volume page journal + +2010 114 6836 [4] J. Phys. Chem. B + +ITEM END + +# Masses + +ITEM MASS + +# type mass ncons charge cite comment + +CM 42.0804 2 0 1 >CCC< +CMD2 26.0378 2 0 4 >\C=C/< +CT 43.0883 1 0 1 CCC< +CT2 29.0615 1 0 1 CC< +EST1 58.0366 2 0 4 >CC(=O)O< +EST2 58.0366 2 0 4 >CC(=O)O< +GL 41.0725 3 0 4 >CCCCN(C)(C)C +NH 44.0761 1 1 4 >CCN +PH 94.9716 2 -1 4 >OP(O)(O)O< +PHE 94.9716 2 -1 4 >OP(O)(O)O< +W 54.0456 0 0 1 O.O.O + +ITEM END + +# Typing equivalences + +ITEM EQUIVALENCE + +# type pair bond angle torsion improper + +CM CM CM CM CM CM +CMD2 CMD2 CMD2 CMD2 CMD2 CMD2 +CT CT CT CT CT CT +CT2 CT2 CT2 CT2 CT2 CT2 +EST1 EST1 EST1 EST1 EST1 EST1 +EST2 EST2 EST2 EST2 EST2 EST2 +GL GL GL GL GL GL +NC NC NC NC NC NC +NH NH NH NH NH NH +PH PH PH PH PH PH +PHE PHE PHE PHE PHE PHE +W W W W W W + +ITEM END + +# Nonbonded parameters + +ITEM NONBOND + +# type1 type2 sigma epsilon m n + +CM CM 4.506 0.42 9 6 +CM CMD2 4.2555 0.312 9 6 +CM CT 4.5455 0.444 9 6 +CM CT2 4.3635 0.362 9 6 +CM EST1 4.403 0.47 9 6 +CM EST2 4.403 0.47 9 6 +CM GL 4.506 0.42 9 6 +CM NC 5.128 0.4 9 6 +CM NH 4.553 0.33 9 6 +CM PH 4.953 0.3 9 6 +CM PHE 4.953 0.3 9 6 +CM W 4.4385 0.34 12 4 +CMD2 CMD2 4.005 0.232 9 6 +CMD2 CT 4.295 0.33 9 6 +CMD2 CT2 4.113 0.269 9 6 +CMD2 EST1 4.005 0.44 9 6 +CMD2 EST2 4.005 0.44 9 6 +CMD2 GL 4.2555 0.312 9 6 +CMD2 NC 4.8775 0.35 9 6 +CMD2 NH 4.3025 0.3 9 6 +CMD2 PH 4.7025 0.3 9 6 +CMD2 PHE 4.7025 0.3 9 6 +CMD2 W 4.188 0.27 12 4 +CT CT 4.585 0.469 9 6 +CT CT2 4.403 0.383 9 6 +CT EST1 4.4425 0.47 9 6 +CT EST2 4.4425 0.47 9 6 +CT GL 4.5455 0.444 9 6 +CT NC 5.1675 0.42 9 6 +CT NH 4.925 0.34 9 6 +CT PH 4.9925 0.32 9 6 +CT PHE 4.9925 0.32 9 6 +CT W 4.478 0.36 12 4 +CT2 CT2 4.221 0.312 9 6 +CT2 EST1 4.2605 0.39 9 6 +CT2 EST2 4.2605 0.39 9 6 +CT2 GL 4.365 0.362 9 6 +CT2 NC 4.9855 0.32 9 6 +CT2 NH 4.4105 0.32 9 6 +CT2 PH 4.8105 0.28 9 6 +CT2 PHE 4.8105 0.28 9 6 +CT2 W 4.296 0.29 12 4 +EST1 EST1 4.3 0.495 9 6 +EST1 EST2 4.3 0.495 9 6 +EST1 GL 4.403 0.47 9 6 +EST1 NC 4.475 0.75 9 6 +EST1 NH 4.11 0.85 9 6 +EST1 PH 4.55 0.5 9 6 +EST1 PHE 4.55 0.5 9 6 +EST1 W 4.29 0.82 12 4 +EST2 EST2 4.3 0.495 9 6 +EST2 GL 4.403 0.47 9 6 +EST2 NC 4.475 0.75 9 6 +EST2 NH 4.11 0.85 9 6 +EST2 PH 4.55 0.5 9 6 +EST2 PHE 4.55 0.5 9 6 +EST2 W 4.29 0.82 12 4 +GL GL 4.506 0.42 9 6 +GL NC 4.62 0.65 9 6 +GL NH 4.19 0.75 9 6 +GL PH 4.75 0.3 9 6 +GL PHE 4.75 0.3 9 6 +GL W 4.4385 0.64 12 4 +NC NC 5.75 0.7 9 6 +NC NH 5.175 0.88 9 6 +NC PH 4.2 1.15 9 6 +NC PHE 4.2 1.15 9 6 +NC W 4.61 0.9 12 4 +NH NH 4.6 1.1 9 6 +NH PH 3.8 1.2 9 6 +NH PHE 3.8 1.2 9 6 +NH W 3.95 0.8 12 4 +PH PH 5.4 1.4 9 6 +PH PHE 5 1.4 9 6 +PH W 4.03 1 12 4 +PHE PHE 4.6 1.4 9 6 +PHE W 4.03 1 12 4 +W W 4.371 0.895 12 4 + +ITEM END + +# Bond parameters + +ITEM BOND + +# type1 type2 k l0 + +CM CM 6.16 3.64 +CM CMD2 8 3.03 +CM CT 6.16 3.65 +CM CT2 9 3.13 +CM EST1 4.7 3.55 +CM EST2 5.1 3.61 +CM PHE 12 3.69 +CM SO4 11 3.63 +CMD2 CT 8 3.09 +CMD2 CT2 60 2.54 +CT CT 6.955 3.71 +EST1 GL 30 2.88 +EST2 GL 8.4 3.48 +GL PHE 8.9 3.52 +NC PHE 4.8 4.25 +NH PHE 9.4 3.6 +PHE1 PHE2 2.5 150 + +ITEM END + +# Angle parameters + +ITEM ANGLE + +# type1 type2 type3 k theta0 + +CM CM CM 1.19 173 +CM CM CMD2 1.9 161 +CM CM CT 1.19 175 +CM CM CT2 1.6 172 +CM CM EST1 1 178 +CM CM EST2 1 178 +CM CM PHE 1.1 178 +CM CMD2 CM 6 110 +CM EST1 GL 0.8 168 +CM EST2 GL 0.8 172 +CM PHE NC 3.3 112 +CT CM CT 1.093 175.5 +CT CM CT2 1.6 172 +CT CMD2 CT 7.7 116 +CT2 CM CT2 1.7 173 +CT2 CMD2 CT2 12 110 +EST1 GL EST2 1 95 +EST1 GL PHE 1.4 124 +EST2 GL PHE 2 138 +GL PHE NC 3.1 112 +GL PHE NH 4 102 + +ITEM END + diff --git a/tools/moltemplate/moltemplate/force_fields/spce.lt b/tools/moltemplate/moltemplate/force_fields/spce.lt new file mode 100644 index 0000000000..1f0f0f61b5 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/spce.lt @@ -0,0 +1,52 @@ +# 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/moltemplate/force_fields/spce_ice_rect16.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt new file mode 100644 index 0000000000..e67b228e9e --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect16.lt @@ -0,0 +1,81 @@ +# 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/moltemplate/force_fields/spce_ice_rect32.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt new file mode 100644 index 0000000000..0a52d82981 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect32.lt @@ -0,0 +1,129 @@ +# 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/moltemplate/force_fields/spce_ice_rect8.lt b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt new file mode 100644 index 0000000000..ae5d22a77e --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/spce_ice_rect8.lt @@ -0,0 +1,57 @@ +# 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/moltemplate/force_fields/tinker/tinkerparm2lt.py b/tools/moltemplate/moltemplate/force_fields/tinker/tinkerparm2lt.py new file mode 100755 index 0000000000..acb3db5e5c --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/tinker/tinkerparm2lt.py @@ -0,0 +1,680 @@ +#! /usr/bin/env python + +""" +This standalone python script can be used to convert the force-fields +distributed with TINKER (".prm" files) into moltemplate (".lt") format. + +This script has only been tested with the OPLSAA force field (oplsaa.prm). +The full list of force-field files distributed with TINKER is available at: +http://dasher.wustl.edu/tinker/distribution/params + +Other TINKER compatible force fields may not work. (One reason for this is that +some force fields require features, such as point-dipole polarizability, which, +to my knowledge, have not yet been implemented in LAMMPS as of 2017-2-01.) + +""" + + +__author__ = 'Jason Lambert and Andrew Jewett' +# (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others) +__version__ = '0.2.1' +__date__ = '2017-17-18' + + +import sys +import os +from sets import Set +from operator import itemgetter + + +g_program_name = __file__.split('/')[-1] + + +doc_msg = \ + "Typical Usage:\n\n" + \ + " " + g_program_name + " -name OPLS < oplsaa.prm > oplsaa.lt\n\n" + \ + " where \"oplsaa.prm\" is a force-field file downloaded from the TINKER website,\n" + \ + " \"oplsaa.lt\" is the corresponding file converted into moltemplate (.lt) format.\n" + \ + " and \"OPLS\" is the name that future moltemplate users will use to refer to\n" + \ + " this force-field (optional).\n" + \ + "Optional Arguments\n" + \ + " -name FORCEFIELDNAME # Give the force-field a name\n" + \ + " -file FILE_NAME # Read force field parameters from a file\n" + \ + " -url URL # Read force field parameters from a file on the web\n" + \ + " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + + +def SplitQuotedString(string, + quotes='\'\"', + delimiters=' \t\r\f\n', + escape='\\', + comment_char='#'): + tokens = [] + token = '' + reading_token = True + escaped_state = False + quote_state = None + for c in string: + + if (c in comment_char) and (not escaped_state) and (quote_state == None): + tokens.append(token) + return tokens + + elif (c in delimiters) and (not escaped_state) and (quote_state == None): + if reading_token: + tokens.append(token) + token = '' + reading_token = False + + elif c in escape: + if escaped_state: + token += c + reading_token = True + escaped_state = False + else: + escaped_state = True + # and leave c (the '\' character) out of token + elif (c in quotes) and (not escaped_state): + if (quote_state != None): + if (c == quote_state): + quote_state = None + else: + quote_state = c + token += c + reading_token = True + else: + if (c == 'n') and (escaped_state == True): + c = '\n' + elif (c == 't') and (escaped_state == True): + c = '\t' + elif (c == 'r') and (escaped_state == True): + c = '\r' + elif (c == 'f') and (escaped_state == True): + c = '\f' + token += c + reading_token = True + escaped_state = False + + if len(string) > 0: + tokens.append(token) + return tokens + + +def RemoveOuterQuotes(text, quotes='\"\''): + if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])): + return text[1:-1] + else: + return text + + + +def main(): + try: + sys.stderr.write(g_program_name + ", version " + + __version__ + ", " + __date__ + "\n") + if sys.version < '2.6': + raise Exception('Error: Using python ' + sys.version + '\n' + + ' Alas, your version of python is too old.\n' + ' You must upgrade to a newer version of python (2.6 or later).') + + if sys.version < '2.7': + from ordereddict import OrderedDict + else: + from collections import OrderedDict + + if sys.version > '3': + import io + else: + import cStringIO + + # defaults: + ffname = "TINKER_FORCE_FIELD" + type_subset = Set([]) + filename_in = "" + file_in = sys.stdin + pair_style_name = "lj/cut/coul/long" + pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" + bond_style_name = "harmonic" + bond_style_link = "http://lammps.sandia.gov/doc/bond_harmonic.html" + angle_style_name = "harmonic" + angle_style_link = "http://lammps.sandia.gov/doc/angle_harmonic.html" + dihedral_style_name = "fourier" + dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html" + improper_style_name = "harmonic" + improper_style_link = "http://lammps.sandia.gov/doc/improper_harmonic.html" + special_bonds_command = "special_bonds lj/coul 0.0 0.0 0.5" + mixing_style = "geometric" + contains_united_atoms = False + + argv = [arg for arg in sys.argv] + + i = 1 + + while i < len(argv): + + #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') + + if argv[i] == '-atoms': + if i + 1 >= len(argv): + raise Exception('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n' + ' which contains a space-delimited list of of a subset of atom types\n' + ' you want to use from the original force-field.\n' + ' Make sure you enclose the entire list in quotes.\n') + type_subset = Set(argv[i + 1].strip('\"\'').strip().split()) + del argv[i:i + 2] + + elif argv[i] == '-name': + if i + 1 >= len(argv): + raise Exception( + 'Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n') + ffname = argv[i + 1] + del argv[i:i + 2] + + elif argv[i] in ('-file', '-in-file'): + if i + 1 >= len(argv): + raise Exception( + 'Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n') + filename_in = argv[i + 1] + try: + file_in = open(filename_in, 'r') + except IOError: + sys.stderr.write('Error: Unable to open file\n' + ' \"' + filename_in + '\"\n' + ' for reading.\n') + sys.exit(1) + del argv[i:i + 2] + + elif argv[i] == '-dihedral-style': + if i + 1 >= len(argv): + raise Exception( + 'Error: ' + argv[i] + ' flag should be followed by either \"opls\" or \"fourier\"\n') + dihedral_style_name = argv[i + 1] + if dihedral_style_name == "fourier": + dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html" + if dihedral_style_name == "opls": + dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_opls.html" + else: + raise Exception( + 'Error: ' + argv[i] + ' ' + dihedral_style_name + ' not supported.\n') + del argv[i:i + 2] + + elif argv[i] in ('-url', '-in-url'): + import urllib2 + if i + 1 >= len(argv): + raise Exception( + 'Error: ' + argv[i] + ' flag should be followed by the name of a force-field file.\n') + url = argv[i + 1] + try: + request = urllib2.Request(url) + file_in = urllib2.urlopen(request) + except urllib2.URLError: + sys.stdout.write("Error: Unable to open link:\n" + url + "\n") + sys.exit(1) + del argv[i:i + 2] + + elif argv[i] in ('-help', '--help', '-?', '--?'): + sys.stderr.write(doc_msg) + sys.exit(0) + del argv[i:i + 1] + + else: + i += 1 + + if len(argv) != 1: + raise Exception('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) + + '\n\n' + doc_msg) + + #sys.stderr.write("Reading parameter file...\n") + + lines = file_in.readlines() + + atom2charge = OrderedDict() # lookup charge from atom type + atom2mass = OrderedDict() # lookup mass from atom type + atom2vdw_e = OrderedDict() # lookup Lennard-Jones "epsilon" parameter + atom2vdw_s = OrderedDict() # lookup Lennard-Jones "sigma" parameter + atom2descr = OrderedDict() + atom2ffid = OrderedDict() # lookup force-field-ID from atom type + # force-field-ID is an id number/string used to assign + # bonds, angles, dihedrals, and impropers. + + bonds_by_type = OrderedDict() # lookup bond parameters by force-field-ID + angles_by_type = OrderedDict() # lookup angle parameters by force-field-ID + dihedrals_by_type = OrderedDict() # lookup dihedral parameters by force-field-ID + impropers_by_type = OrderedDict() # lookup improper parameters by force-field-ID + lines_ureybrad = [] + lines_biotype = [] + + for iline in range(0, len(lines)): + line = lines[iline] + tokens = SplitQuotedString(line.strip(), + comment_char='#') + + if (len(tokens) > 1) and (tokens[0] == 'atom'): + tokens = map(RemoveOuterQuotes, + SplitQuotedString(line.strip(), + comment_char='')) + if (len(tokens) > 6): + if ((len(type_subset) == 0) or (tokens[1] in type_subset)): + atom2ffid[tokens[1]] = tokens[2] + #atom2mass[tokens[1]] = float(tokens[6]) + # Some atoms in oplsaa.prm have zero mass. Unfortunately this + # causes LAMMPS to crash, even if these atoms are never used, + # so I give the mass a non-zero value instead. + atom2mass[tokens[1]] = max(float(tokens[6]), 1e-30) + atom2descr[tokens[1]] = tokens[4] + if tokens[4].find('(UA)') != -1: + contains_united_atoms = True + else: + raise Exception('Error: Invalid atom line:\n' + line) + elif (len(tokens) > 2) and (tokens[0] == 'charge'): + if ((len(type_subset) == 0) or (tokens[1] in type_subset)): + atom2charge[tokens[1]] = float(tokens[2]) + elif (len(tokens) > 3) and (tokens[0] == 'vdw'): + if ((len(type_subset) == 0) or (tokens[1] in type_subset)): + atom2vdw_e[tokens[1]] = float(tokens[3]) # "epsilon" + atom2vdw_s[tokens[1]] = float(tokens[2]) # "sigma" + elif (len(tokens) > 4) and (tokens[0] == 'bond'): + k = float(tokens[3]) + r0 = float(tokens[4]) + bonds_by_type[tokens[1], tokens[2]] = (k, r0) + elif (len(tokens) > 5) and (tokens[0] == 'angle'): + k = float(tokens[4]) + angle0 = float(tokens[5]) + angles_by_type[tokens[1], tokens[2], tokens[3]] = (k, angle0) + elif (len(tokens) > 11) and (tokens[0] == 'torsion'): + if dihedral_style_name == 'fourier': + # http://lammps.sandia.gov/doc/dihedral_fourier.html + m = (len(tokens) - 5) / 3 + K = [0.0 for i in range(0, m)] + n = [0.0 for i in range(0, m)] + d = [0.0 for i in range(0, m)] + for i in range(0, m): + K[i] = float(tokens[5 + 3 * i]) + d[i] = float(tokens[5 + 3 * i + 1]) + n[i] = float(tokens[5 + 3 * i + 2]) + dihedrals_by_type[tokens[1], tokens[2], + tokens[3], tokens[4]] = (K, n, d) + elif dihedral_style_name == 'opls': + # http://lammps.sandia.gov/doc/dihedral_opls.html + K1 = float(tokens[5]) + K2 = float(tokens[8]) + K3 = float(tokens[11]) + K4 = 0.0 + if len(tokens) > 14: + K4 = float(tokens[14]) + if ((float(tokens[6]) != 0.0) or (float(tokens[7]) != 1.0) or + (float(tokens[9]) not in (180.0, -180.0)) or (float(tokens[10]) != 2.0) or + (float(tokens[12]) != 0.0) or (float(tokens[13]) != 3.0) or + ((K4 != 0.0) and + ((len(tokens) <= 16) or + (float(tokens[15]) not in (180.0, -180.0)) or + (float(tokens[16]) != 4.0)))): + raise Exception("Error: This parameter file is incompatible with -dihedral-style \"" + dihedral_style_name + "\"\n" + + " (See line number " + str(iline + 1) + " of parameter file.)\n") + dihedrals_by_type[tokens[1], tokens[2], + tokens[3], tokens[4]] = (K1, K2, K3, K4) + else: + assert(False) + + elif (len(tokens) > 7) and (tokens[0] == 'imptors'): + k = float(tokens[5]) + angle0 = float(tokens[6]) + multiplicity = float(tokens[7]) + impropers_by_type[tokens[1], tokens[2], tokens[ + 3], tokens[4]] = (k / multiplicity, angle0) + elif ((len(tokens) > 0) and (tokens[0] == 'biotype')): + # I'm not sure what to do with these, so I'll store them for now and + # append them as comments to the .lt file generated by the program. + lines_biotype.append(line.rstrip()) + elif ((len(tokens) > 0) and (tokens[0] == 'ureybrad')): + # I'm not sure what to do with these, so I'll store them for now and + # append them as comments to the .lt file generated by the program. + lines_ureybrad.append(line.rstrip()) + elif ((len(tokens) > 1) and (tokens[0] == 'radiusrule')): + if tokens[1] == 'GEOMETRIC': + mixing_style = 'geometric' + elif tokens[1] == 'ARITHMETIC': + mixing_style = 'arithmetic' + else: + raise Exception("Error: Unrecognized mixing style: " + tokens[1] + ", found here:\n" + + line) + elif ((len(tokens) > 1) and (tokens[0] == 'epsilonrule')): + if tokens[1] != 'GEOMETRIC': + raise Exception("Error: As of 2016-9-21, LAMMPS only supports GEOMETRIC mixing of energies\n" + + " This force field simply cannot be used with LAMMPS in a general way.\n" + + " One way around this is to manually change the \"epsilonrule\" back to\n" + + " GEOMETRIC, and limit the number of atom types considered by this\n" + + " program by using the -atoms \"LIST OF ATOMS\" argument,\n" + + " to only include the atoms you care about, and then explicitly\n" + + " define pair_coeffs for all possible pairs of these atom types.\n" + + " If this is a popular force-field, then lobby the LAMMPS developers\n" + + " to consider alternate mixing rules.\n\n" + + "The offending line from the file is line number " + str(iline) + ":\n" + + line + "\n") + + + + #sys.stderr.write(" done.\n") + #sys.stderr.write("Converting to moltemplate format...\n") + + + system_is_charged = False + for atom_type in atom2charge: + if atom2charge[atom_type] != 0.0: + system_is_charged = True + + if system_is_charged: + pair_style_name = "lj/cut/coul/long" + pair_style_params = "10.0 10.0" + kspace_style = " kspace_style pppm 0.0001\n" + pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" + else: + pair_style_name = "lj/cut" + pair_style_params = "10.0" + kspace_style = "" + pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" + + pair_style_command = " pair_style hybrid " + \ + pair_style_name + " " + pair_style_params + "\n" + + + sys.stdout.write("# This file was generated automatically using:\n") + sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") + if contains_united_atoms: + sys.stdout.write("#\n" + "# WARNING: Many of these atoms are probably UNITED-ATOM (UA) atoms.\n" + "# The hydrogen atoms have been absorbed into the heavy atoms, and the\n" + "# force-field modified accordingly. Do not mix with ordinary atoms.\n") + sys.stdout.write("#\n" + "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n") + sys.stdout.write("# " + special_bonds_command + "\n") + sys.stdout.write( + "# (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n") + if len(lines_ureybrad) > 0: + sys.stdout.write("#\n" + "# WARNING: All Urey-Bradley interactions have been IGNORED including:\n") + sys.stdout.write("# ffid1 ffid2 ffid3 K r0\n# ") + sys.stdout.write("\n# ".join(lines_ureybrad)) + sys.stdout.write("\n\n") + sys.stdout.write("\n\n") + sys.stdout.write(ffname + " {\n\n") + + sys.stdout.write(" # Below we will use lammps \"set\" command to assign atom charges\n" + " # by atom type. http://lammps.sandia.gov/doc/set.html\n\n") + + sys.stdout.write(" write_once(\"In Charges\") {\n") + for atype in atom2mass: + assert(atype in atom2descr) + sys.stdout.write(" set type @atom:" + atype + " charge " + str(atom2charge[atype]) + + " # \"" + atom2descr[atype] + "\"\n") + sys.stdout.write(" } #(end of atom partial charges)\n\n\n") + + + sys.stdout.write(" write_once(\"Data Masses\") {\n") + for atype in atom2mass: + sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype]) + "\n") + sys.stdout.write(" } #(end of atom masses)\n\n\n") + + + sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n" + " # Each type of atom has a separate ID used for looking up bond parameters\n" + " # and a separate ID for looking up 3-body angle interaction parameters\n" + " # and a separate ID for looking up 4-body dihedral interaction parameters\n" + " # and a separate ID for looking up 4-body improper interaction parameters\n" + #" # (This is because there are several different types of sp3 carbon atoms\n" + #" # which have the same torsional properties when within an alkane molecule,\n" + #" # for example. If they share the same dihedral-ID, then this frees us\n" + #" # from being forced define separate dihedral interaction parameters\n" + #" # for all of them.)\n" + " # The complete @atom type name includes ALL of these ID numbers. There's\n" + " # no need to force the end-user to type the complete name of each atom.\n" + " # The \"replace\" command used below informs moltemplate that the short\n" + " # @atom names we have been using abovee are equivalent to the complete\n" + " # @atom names used below:\n\n") + + for atype in atom2ffid: + ffid = atype + "_ffid" + atom2ffid[atype] + sys.stdout.write(" replace{ @atom:" + atype + + " @atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " }\n") + sys.stdout.write("\n\n\n\n") + + + sys.stdout.write(" # --------------- Non-Bonded interactions: ---------------------\n" + " # " + pair_style_link + "\n" + " # Syntax:\n" + " # pair_coeff AtomType1 AtomType2 pair_style_name parameters...\n\n") + + sys.stdout.write(" write_once(\"In Settings\") {\n") + for atype in atom2vdw_e: + assert(atype in atom2vdw_s) + if not (atype in atom2ffid): + continue + + sys.stdout.write(" pair_coeff " + + "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[ + atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " + "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " + + pair_style_name + + " " + str(atom2vdw_e[atype]) + + " " + str(atom2vdw_s[atype]) + "\n") + sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") + + + sys.stdout.write(" # ------- Bonded Interactions: -------\n" + " # " + bond_style_link + "\n" + " # Syntax: \n" + " # bond_coeff BondTypeName BondStyle parameters...\n\n") + + sys.stdout.write(" write_once(\"In Settings\") {\n") + for btype in bonds_by_type: + ffid1 = btype[0] if btype[0] != "0" else "X" + ffid2 = btype[1] if btype[1] != "0" else "X" + (k, r0) = bonds_by_type[btype] + sys.stdout.write(" bond_coeff @bond:" + ffid1 + "-" + ffid2 + " " + + bond_style_name + " " + str(k) + " " + str(r0) + "\n") + sys.stdout.write(" } #(end of bond_coeffs)\n\n") + + sys.stdout.write(" # Rules for assigning bond types by atom type:\n" + " # BondTypeName AtomType1 AtomType2\n" + " # (* = wildcard)\n\n") + + sys.stdout.write(" write_once(\"Data Bonds By Type\") {\n") + for btype in bonds_by_type: + ffid1 = btype[0] if btype[0] != "0" else "X" + ffid2 = btype[1] if btype[1] != "0" else "X" + sys.stdout.write(" @bond:" + ffid1 + "-" + ffid2) + ffid1 = "@atom:*_b" + btype[0] + \ + "_a*_d*_i*" if btype[0] != "0" else "@atom:*" + ffid2 = "@atom:*_b" + btype[1] + \ + "_a*_d*_i*" if btype[1] != "0" else "@atom:*" + sys.stdout.write(" " + ffid1 + " " + ffid2 + "\n") + sys.stdout.write(" } #(end of bonds by type)\n\n\n\n\n") + + + sys.stdout.write(" # ------- Angle Interactions: -------\n" + " # " + angle_style_link + "\n" + " # Syntax: \n" + " # angle_coeff AngleTypeName AngleStyle parameters...\n\n") + + sys.stdout.write(" write_once(\"In Settings\") {\n") + for atype in angles_by_type: + ffid1 = atype[0] if atype[0] != "0" else "X" + ffid2 = atype[1] if atype[1] != "0" else "X" + ffid3 = atype[2] if atype[2] != "0" else "X" + (k, angle0) = angles_by_type[atype] + sys.stdout.write(" angle_coeff @angle:" + ffid1 + "-" + ffid2 + "-" + ffid3 + " " + + angle_style_name + " " + str(k) + " " + str(angle0) + "\n") + sys.stdout.write(" } #(end of angle_coeffs)\n\n") + + + sys.stdout.write(" # Rules for creating angle interactions according to atom type:\n" + " # AngleTypeName AtomType1 AtomType2 AtomType3\n" + " # (* = wildcard)\n\n") + + sys.stdout.write(" write_once(\"Data Angles By Type\") {\n") + for atype in angles_by_type: + ffid1 = atype[0] if atype[0] != "0" else "X" + ffid2 = atype[1] if atype[1] != "0" else "X" + ffid3 = atype[2] if atype[2] != "0" else "X" + sys.stdout.write(" @angle:" + ffid1 + "-" + ffid2 + "-" + ffid3) + ffid1 = "@atom:*_b*_a" + atype[0] + \ + "_d*_i*" if atype[0] != "0" else "@atom:*" + ffid2 = "@atom:*_b*_a" + atype[1] + \ + "_d*_i*" if atype[1] != "0" else "@atom:*" + ffid3 = "@atom:*_b*_a" + atype[2] + \ + "_d*_i*" if atype[2] != "0" else "@atom:*" + sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + "\n") + sys.stdout.write(" } #(end of angles by type)\n\n\n\n\n") + + + sys.stdout.write(" # ----------- Dihedral Interactions: ------------\n" + " # " + dihedral_style_link + "\n" + " # Syntax:\n" + " # dihedral_coeff DihedralTypeName DihedralStyle parameters...\n\n") + + sys.stdout.write(" write_once(\"In Settings\") {\n") + for dtype in dihedrals_by_type: + ffid1 = dtype[0] if dtype[0] != "0" else "X" + ffid2 = dtype[1] if dtype[1] != "0" else "X" + ffid3 = dtype[2] if dtype[2] != "0" else "X" + ffid4 = dtype[3] if dtype[3] != "0" else "X" + sys.stdout.write(" dihedral_coeff @dihedral:" + + ffid1 + "-" + ffid2 + "-" + ffid3 + "-" + ffid4 + " " + + dihedral_style_name + " ") + if dihedral_style_name == 'fourier': + # http://lammps.sandia.gov/doc/dihedral_fourier.html + (K, n, d) = dihedrals_by_type[dtype] + m = len(K) + assert((m == len(n)) and (m == len(d))) + sys.stdout.write(str(m)) + for i in range(0, m): + sys.stdout.write(" " + str(K[i]) + + " " + str(n[i]) + " " + str(d[i])) + sys.stdout.write("\n") + elif dihedral_style_name == 'opls': + # http://lammps.sandia.gov/doc/dihedral_opls.html + (K1, K2, K3, K4) = dihedrals_by_type[dtype] + sys.stdout.write(str(K1) + " " + str(K2) + " " + + str(K3) + " " + str(K4) + "\n") + else: + assert(False) + sys.stdout.write(" } #(end of dihedral_coeffs)\n\n") + + + sys.stdout.write(" # Rules for creating dihedral interactions according to atom type:\n" + " # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" + " # (* = wildcard)\n\n") + + sys.stdout.write(" write_once(\"Data Dihedrals By Type\") {\n") + for dtype in dihedrals_by_type: + ffid1 = dtype[0] if dtype[0] != "0" else "X" + ffid2 = dtype[1] if dtype[1] != "0" else "X" + ffid3 = dtype[2] if dtype[2] != "0" else "X" + ffid4 = dtype[3] if dtype[3] != "0" else "X" + sys.stdout.write(" @dihedral:" + ffid1 + "-" + + ffid2 + "-" + ffid3 + "-" + ffid4) + ffid1 = "@atom:*_b*_a*_d" + dtype[0] + \ + "_i*" if dtype[0] != "0" else "@atom:*" + ffid2 = "@atom:*_b*_a*_d" + dtype[1] + \ + "_i*" if dtype[1] != "0" else "@atom:*" + ffid3 = "@atom:*_b*_a*_d" + dtype[2] + \ + "_i*" if dtype[2] != "0" else "@atom:*" + ffid4 = "@atom:*_b*_a*_d" + dtype[3] + \ + "_i*" if dtype[3] != "0" else "@atom:*" + sys.stdout.write(" " + ffid1 + " " + ffid2 + + " " + ffid3 + " " + ffid4 + "\n") + sys.stdout.write(" } #(end of dihedrals by type)\n\n\n\n\n") + + + sys.stdout.write(" # ---------- Improper Interactions: ----------\n" + " # " + improper_style_link + "\n" + " # Syntax:\n" + " # improper_coeff ImproperTypeName ImproperStyle parameters\n\n") + + sys.stdout.write(" write_once(\"In Settings\") {\n") + for itype in impropers_by_type: + ffid1 = itype[0] if itype[0] != "0" else "X" + ffid2 = itype[1] if itype[1] != "0" else "X" + ffid3 = itype[2] if itype[2] != "0" else "X" + ffid4 = itype[3] if itype[3] != "0" else "X" + (k, angle0) = impropers_by_type[itype] + sys.stdout.write(" improper_coeff @improper:" + + ffid1 + "-" + ffid2 + "-" + ffid3 + "-" + ffid4 + " " + + improper_style_name + " " + str(k) + " " + str(angle0) + "\n") + sys.stdout.write(" } #(end of improper_coeffs)\n\n") + + + sys.stdout.write(" # Rules for creating dihedral interactions according to atom type:\n" + " # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" + " # (* = wildcard)\n") + + sys.stdout.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") + for itype in impropers_by_type: + ffid1 = itype[0] if itype[0] != "0" else "X" + ffid2 = itype[1] if itype[1] != "0" else "X" + ffid3 = itype[2] if itype[2] != "0" else "X" + ffid4 = itype[3] if itype[3] != "0" else "X" + sys.stdout.write(" @improper:" + ffid1 + "-" + + ffid2 + "-" + ffid3 + "-" + ffid4) + ffid1 = "@atom:*_b*_a*_d*_i" + itype[0] if itype[0] != "0" else "@atom:*" + ffid2 = "@atom:*_b*_a*_d*_i" + itype[1] if itype[1] != "0" else "@atom:*" + ffid3 = "@atom:*_b*_a*_d*_i" + itype[2] if itype[2] != "0" else "@atom:*" + ffid4 = "@atom:*_b*_a*_d*_i" + itype[3] if itype[3] != "0" else "@atom:*" + sys.stdout.write(" " + ffid1 + " " + ffid2 + + " " + ffid3 + " " + ffid4 + "\n") + sys.stdout.write(" } #(end of impropers by type)\n\n\n\n\n") + + sys.stdout.write(" # -------- (descriptive comment) --------\n") + sys.stdout.write(" # ---- biologically relevant atom types: ----\n # ") + sys.stdout.write("\n # ".join(lines_biotype)) + sys.stdout.write("\n # ---------- (end of comment) ----------\n") + sys.stdout.write("\n\n\n\n") + + + sys.stdout.write(" # LAMMPS supports many different kinds of bonded and non-bonded\n" + " # interactions which can be selected at run time. Eventually\n" + " # we must inform LAMMPS which of them we will need. We specify\n" + " # this in the \"In Init\" section: \n\n") + + sys.stdout.write(" write_once(\"In Init\") {\n") + sys.stdout.write(" units real\n") + sys.stdout.write(" atom_style full\n") + sys.stdout.write(" bond_style hybrid " + bond_style_name + "\n") + sys.stdout.write(" angle_style hybrid " + angle_style_name + "\n") + sys.stdout.write(" dihedral_style hybrid " + dihedral_style_name + "\n") + sys.stdout.write(" improper_style hybrid " + improper_style_name + "\n") + sys.stdout.write(pair_style_command) + sys.stdout.write(" pair_modify mix " + mixing_style + "\n") + sys.stdout.write(" " + special_bonds_command + "\n") + sys.stdout.write(kspace_style) + sys.stdout.write(" } #end of init parameters\n\n") + + sys.stdout.write(" # Note: We use \"hybrid\" styles in case the user later wishes to\n" + " # combine the molecules built using this force-field with other\n" + " # molecules that use other styles. (This is not necessarily\n" + " # a good idea, but LAMMPS and moltemplate both allow it.)\n" + " # For more information:\n" + " # http://lammps.sandia.gov/doc/pair_hybrid.html\n" + " # http://lammps.sandia.gov/doc/bond_hybrid.html\n" + " # http://lammps.sandia.gov/doc/angle_hybrid.html\n" + " # http://lammps.sandia.gov/doc/dihedral_hybrid.html\n" + " # http://lammps.sandia.gov/doc/improper_hybrid.html\n\n\n") + + sys.stdout.write("} # " + ffname + "\n\n") + + + #sys.stderr.write(" done.\n") + + if filename_in != "": + file_in.close() + + + + + except Exception as err: + sys.stderr.write('\n\n' + str(err) + '\n') + sys.exit(1) + + +if __name__ == '__main__': + main() diff --git a/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt new file mode 100644 index 0000000000..4a792691e2 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/tip3p_1983.lt @@ -0,0 +1,119 @@ +############################################################# +# 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/moltemplate/force_fields/tip3p_1983_charmm.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt new file mode 100644 index 0000000000..1b89435be4 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/tip3p_1983_charmm.lt @@ -0,0 +1,119 @@ +############################################################# +# 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/moltemplate/force_fields/tip3p_2004.lt b/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt new file mode 100644 index 0000000000..0c8da1bc5b --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/tip3p_2004.lt @@ -0,0 +1,107 @@ +######################################################### +# 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/moltemplate/force_fields/trappe1998.lt b/tools/moltemplate/moltemplate/force_fields/trappe1998.lt new file mode 100644 index 0000000000..1227b2aeba --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/trappe1998.lt @@ -0,0 +1,53 @@ +# 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/moltemplate/force_fields/watmw.lt b/tools/moltemplate/moltemplate/force_fields/watmw.lt new file mode 100644 index 0000000000..f4eedc4049 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/watmw.lt @@ -0,0 +1,77 @@ +# 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/moltemplate/genpoly_lt.py b/tools/moltemplate/moltemplate/genpoly_lt.py new file mode 100755 index 0000000000..2c4014e5db --- /dev/null +++ b/tools/moltemplate/moltemplate/genpoly_lt.py @@ -0,0 +1,746 @@ +#!/usr/bin/env python + +""" + Generate a moltemplate (.lt) file containing a definition of a polymer + molecule whose monomers are located at the positions specified in + "coords.raw" (a 3-column text file). Monomers will be rotated so + that they point in the direction connecting neighbors (r[i+1]-r[i]) + The user can specify the subunits to use when building the polymer, + the atoms to to build bonds (and angles, and dihedrals) between monomers + and the helical pitch of the polymer. The output of this program is + a text file in moltemplate (.lt) format containing the sequence of + moltemplate commands needed to build this polymer molecule(s). (One must + then run moltemplate on this file to build the LAMMPS simulation files.) + Multiple Polymers: + To make it easier to create polymer melts, multiple polymers can be created + from coordinates in the same file by using the "-cuts" command line argument. + Encapsulation: + If the "-polymer-name PolyName" command line option is given, then these + moltemplate commands will be nested within the definition of a moltemplate + object (named "PolyName", in this example. Later in your moltemplate files, + you must remember to instantiate a copy of this moltemplate object using + a command like "polymer = new PolyName" Atoms within this object will + share the same molecule-ID number.) If multiple polymers are requested, then + each of them will have their own polymer object. + +""" + + +g_usage_msg = """ +Usage: + + genpoly_lt.py \\ + [-bond btype a1 a2] \\ + [-helix deltaphi] \\ + [-axis x,y,z] \\ + [-circular yes/no/connected] \\ + [-dir-indices ia ib] \\ + [-angle atype a1 a2 a3 i1 i2 i3] \\ + [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\ + [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\ + [-monomer-name mname] \\ + [-sequence sequence.txt] \\ + [-polymer-name pname] \\ + [-inherits ForceFieldObject] \\ + [-header "import \"monomer.lt\""] \\ + [-cuts cuts.txt] \\ + [-box paddingX,paddingY,paddingZ] \\ + < coords.raw > polymer.lt + +""" + + +import sys +import random +from math import * + + +class InputError(Exception): + """ A generic exception object containing a string for error reporting. + (Raising this exception implies that the caller has provided + a faulty input file or argument.) + + """ + + def __init__(self, err_msg): + self.err_msg = err_msg + + def __str__(self): + return self.err_msg + + def __repr__(self): + return str(self) + + +class GPSettings(object): + + def __init__(self): + self.direction_orig = [1.0, 0.0, 0.0] + self.is_circular = False + self.connect_ends = False + self.delta_phi = 0.0 + self.header = 'import \"forcefield.lt\"' + self.name_monomer = 'Monomer' + self.name_polymer = '' + self.inherits = '' + self.name_sequence = [] + self.dir_index_offsets = (-1,1) + self.cuts = [] + self.box_padding = None + self.bonds_name = [] + self.bonds_type = [] + self.bonds_atoms = [] + self.bonds_index_offsets = [] + self.angles_name = [] + self.angles_type = [] + self.angles_atoms = [] + self.angles_index_offsets = [] + self.dihedrals_name = [] + self.dihedrals_type = [] + self.dihedrals_atoms = [] + self.dihedrals_index_offsets = [] + self.impropers_name = [] + self.impropers_type = [] + self.impropers_atoms = [] + self.impropers_index_offsets = [] + + def ParseArgs(self, argv): + i = 1 + while i < len(argv): + #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') + if argv[i].lower() == '-bond': + if i + 3 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by 4 strings.\n') + # self.bonds_name.append(argv[i+1]) + self.bonds_type.append(argv[i + 1]) + self.bonds_atoms.append((argv[i + 2], + argv[i + 3])) + self.bonds_index_offsets.append((0, 1)) + del(argv[i:i + 4]) + elif argv[i].lower() == '-angle': + if i + 7 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by 5 strings and 3 integers.\n') + # self.angles_name.append(argv[i+1]) + self.angles_type.append(argv[i + 1]) + self.angles_atoms.append((argv[i + 2], + argv[i + 3], + argv[i + 4])) + self.angles_index_offsets.append((int(argv[i + 5]), + int(argv[i + 6]), + int(argv[i + 7]))) + if ((self.angles_index_offsets[-1][0] < 0) or + (self.angles_index_offsets[-1][1] < 0) or + (self.angles_index_offsets[-1][2] < 0)): + raise InputError( + 'Error: ' + argv[i] + ' indices (i1 i2 i3) must be >= 0\n') + del(argv[i:i + 8]) + elif argv[i].lower() == '-dihedral': + if i + 9 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by 6 strings and 4 integers.\n') + # self.dihedrals_name.append(argv[i+1]) + self.dihedrals_type.append(argv[i + 1]) + self.dihedrals_atoms.append((argv[i + 2], + argv[i + 3], + argv[i + 4], + argv[i + 5])) + self.dihedrals_index_offsets.append((int(argv[i + 6]), + int(argv[i + 7]), + int(argv[i + 8]), + int(argv[i + 9]))) + if ((self.dihedrals_index_offsets[-1][0] < 0) or + (self.dihedrals_index_offsets[-1][1] < 0) or + (self.dihedrals_index_offsets[-1][2] < 0) or + (self.dihedrals_index_offsets[-1][3] < 0)): + raise InputError( + 'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') + del(argv[i:i + 10]) + elif argv[i].lower() == '-improper': + if i + 9 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by 6 strings and 4 integers.\n') + # self.impropers_name.append(argv[i+1]) + self.impropers_type.append(argv[i + 1]) + self.impropers_atoms.append((argv[i + 2], + argv[i + 3], + argv[i + 4], + argv[i + 5])) + self.impropers_index_offsets.append((int(argv[i + 6]), + int(argv[i + 7]), + int(argv[i + 8]), + int(argv[i + 9]))) + if ((self.impropers_index_offsets[-1][0] < 0) or + (self.impropers_index_offsets[-1][1] < 0) or + (self.impropers_index_offsets[-1][2] < 0) or + (self.impropers_index_offsets[-1][3] < 0)): + raise InputError( + 'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') + del(argv[i:i + 10]) + elif (argv[i].lower() == '-monomer-name'): + if i + 1 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by a string\n') + self.name_monomer = argv[i + 1] + del(argv[i:i + 2]) + elif (argv[i].lower() == '-sequence'): + if i + 1 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by a file name\n') + try: + f = open(argv[i + 1], "r") + except IOError: + raise InputError( + 'Error: file ' + argv[i + 1] + ' could not be opened for reading\n') + self.name_sequence = [] + for line_orig in f: + line = line_orig.strip() + ic = line.find('#') + if ic != -1: + line = line[:ic] + else: + line = line.strip() + if len(line) > 0: + self.name_sequence.append(line) + del(argv[i:i + 2]) + elif (argv[i].lower() == '-cuts'): + if i + 1 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by a file name\n') + try: + f = open(argv[i + 1], "r") + except IOError: + raise InputError( + 'Error: file ' + argv[i + 1] + ' could not be opened for reading\n') + self.name_sequence = [] + for line_orig in f: + line = line_orig.strip() + ic = line.find('#') + if ic != -1: + line = line[:ic] + else: + line = line.strip() + if len(line) > 0: + try: + self.cuts.append(int(line)) + except ValueError: + raise InputError( + 'Error: file ' + argv[i + 1] + ' should contain only nonnegative integers.\n') + del(argv[i:i + 2]) + elif (argv[i].lower() == '-polymer-name'): + if i + 1 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by a string\n') + self.name_polymer = argv[i + 1] + del(argv[i:i + 2]) + elif (argv[i].lower() == '-inherits'): + if i + 1 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by a string\n') + self.inherits = argv[i + 1] + if self.inherits.find('inherits ') == 0: + self.inherits = ' ' + self.inherits + else: + self.inherits = ' inherits ' + self.inherits + if self.name_polymer == '': + self.name_polymer = 'Polymer' # supply a default name + del(argv[i:i + 2]) + elif (argv[i].lower() == '-header'): + if i + 1 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by a string (usually in quotes)\n') + self.header = argv[i + 1] + del(argv[i:i + 2]) + elif argv[i].lower() == '-axis': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed ' + + 'by 3 numbers separated by commas (no spaces)\n') + self.direction_orig = map(float, argv[i + 1].split(',')) + del(argv[i:i + 2]) + elif argv[i].lower() == '-circular': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by an argument\n' + + ' ("yes", "no", or "connected")\n') + if argv[i + 1].lower() == 'yes': + self.connect_ends = True + self.is_circular = True + elif argv[i + 1].lower() == 'connected': + self.connect_ends = True + self.is_circular = False + elif argv[i + 1].lower() == 'no': + self.connect_ends = False + self.is_circular = False + else: + raise InputError('Error: ' + argv[i] + ' flag should be followed by an argument\n' + + ' ("yes", "no", or "connected")\n') + del(argv[i:i + 2]) + elif argv[i].lower() == '-helix': + if i + 1 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by a number (angle in degrees)\n') + self.delta_phi = float(argv[i + 1]) + del(argv[i:i + 2]) + elif (argv[i].lower() == '-dir-indices'): + if i + 2 >= len(argv): + raise InputError( + 'Error: ' + argv[i] + ' flag should be followed by two integers\n') + self.dir_index_offsets = (int(argv[i + 1]), int(argv[i + 2])) + if self.dir_index_offsets[0] == self.dir_index_offsets[1]: + raise InputError( + 'Error: The two numbers following ' + argv[i] + ' must not be equal.\n') + del(argv[i:i + 3]) + elif (argv[i].lower() == '-box'): + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed ' + + 'by 3 numbers separated by commas (no spaces)\n') + self.box_padding = map(float, argv[i + 1].split(',')) + if len(self.box_padding) == 1: + self.box_padding = self.box_padding * 3 + del(argv[i:i + 2]) + + # elif ((argv[i][0] == '-') and (__name__ == '__main__')): + # + # raise InputError('Error('+g_program_name+'):\n'+\ + # 'Unrecogized command line argument \"'+argv[i]+\ + # '\"\n\n'+\ + # __doc__) + else: + i += 1 + + for b in range(0, len(self.bonds_type)): + if len(self.bonds_type) > 1: + self.bonds_name.append('genpoly' + str(b + 1) + '_') + else: + self.bonds_name.append('genpoly') + for b in range(0, len(self.angles_type)): + if len(self.angles_type) > 1: + self.angles_name.append('genpoly' + str(b + 1) + '_') + else: + self.angles_name.append('genpoly') + for b in range(0, len(self.dihedrals_type)): + if len(self.dihedrals_type) > 1: + self.dihedrals_name.append('genpoly' + str(b + 1) + '_') + else: + self.dihedrals_name.append('genpoly') + for b in range(0, len(self.impropers_type)): + if len(self.impropers_type) > 1: + self.impropers_name.append('genpoly' + str(b + 1) + '_') + else: + self.impropers_name.append('genpoly') + + +class WrapPeriodic(object): + """ Wrap() calculates the remainder of i % N. + It turns out to be convenient to do this multiple times and later + query whether i/N != 0 in any of them once (by checking bounds_err). + + """ + bounds_err = False + + @classmethod + def Wrap(obj, i, N): + if i / N != 0: + obj.bounds_err = True + return i % N + + def WrapF(obj, x, L): + i = floor(x / L) + if i != 0: + obj.bounds_err = True + return x - i * L + + +class GenPoly(object): + """ + Read coordinates from a file, and generate a list of \"new\" commands + in moltemplate format with the position of each monomer located + at these positions, oriented appropriately, with bonds (and angles, + dihedrals, etc...) connecting successive monomers together. + By default (if settings.cuts==False) only a single polymer is created. + However this class can create multiple polymers of different lengths. + The list of coordinates for each polymer are saved separately within + the "self.coords_multi" member. + + """ + + def __init__(self): + self.settings = GPSettings() + self.coords_multi = [] # a list-of-list-of-lists of numbers Nxnx3 + self.direction_vects = [] + self.box_bounds_min = [0.0, 0.0, 0.0] + self.box_bounds_max = [0.0, 0.0, 0.0] + self.N = 0 + + def ParseArgs(self, argv): + # The command above will remove arguments from argv which are + # understood by GPSettings.ParseArgs(argv). + # The remaining arguments will be handled below. + self.settings.ParseArgs(argv) + + def ReadCoords(self, infile): + coords = [] + lines = infile.readlines() + for i in range(0, len(lines)): + tokens = lines[i].strip().split() + if (len(tokens) == 3): + coords.append(map(float, tokens)) + + self.N = len(coords) + if self.N < 2: + raise InputError( + "Error: Coordinate file must have at least 2 positions.\n") + # Now generate self.settings.name_sequence: + if len(self.settings.name_sequence) != self.N: + self.settings.name_sequence = [self.settings.name_monomer] * self.N + + self.settings.cuts.append(self.N + 1) + self.settings.cuts.sort() + i = 0 + for j in self.settings.cuts: + self.coords_multi.append(coords[i:j]) + i = j + + def ChooseDirections(self, coords): + """ + Calculate the direction each monomer subunit should be pointing at: + + """ + + self.N = len(coords) + self.direction_vects = [[0.0, 0.0, 0.0] for i in range(0, self.N + 1)] + + if self.settings.is_circular: + for i in range(0, self.N): + # By default, the direction that monomer "i" is pointing is + # determined by the position of the monomers before and after it + # (at index i-1, and i+1). More generally, we allow the user + # to choose what these offsets are ("dir_index_offsets[") + ia = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[0], + self.N) + ib = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[1], + self.N) + for d in range(0, 3): + self.direction_vects[i][d] = coords[ + ib][d] - coords[ia][d] + else: + for i in range(1, self.N - 1): + for d in range(0, 3): + self.direction_vects[i][d] = coords[ + i + self.settings.dir_index_offsets[1]][d] - coords[ + i + self.settings.dir_index_offsets[0]][d] + + for d in range(0, 3): + self.direction_vects[0][d] = coords[1][d] - coords[0][d] + self.direction_vects[ + self.N - 1][d] = coords[self.N - 1][d] - coords[self.N - 2][d] + + # Optional: normalize the direction vectors + + for i in range(0, self.N): + direction_len = 0.0 + for d in range(0, 3): + direction_len += (self.direction_vects[i][d])**2 + direction_len = sqrt(direction_len) + for d in range(0, 3): + self.direction_vects[i][d] /= direction_len + + # Special case: self.direction_vects[-1] is the direction that the original monomer + # in "monomer.lt" was pointing. (By default, 1,0,0 <--> the "x" + # direction) + + self.direction_vects[-1] = self.settings.direction_orig + + def WriteLTFile(self, outfile): + """ Write an moltemplate (.lt) file containing the definition of + this polymer object. (If multiple polymer objects were requested by + the user (using the -cuts argument), then their definitions will + appear nested within this object, and each of them will be + instantiated once when the parent object is instantiated.) + + """ + + outfile.write(self.settings.header + "\n\n\n") + if len(self.coords_multi) == 1: + self.WritePolymer(outfile, + self.settings.name_polymer + + self.settings.inherits, + self.coords_multi[0]) + else: + if self.settings.name_polymer != '': + outfile.write(self.settings.name_polymer + " {\n\n") + outfile.write('# Definitions of individual polymers to follow\n\n') + for i in range(0, len(self.coords_multi)): + self.WritePolymer(outfile, + self.settings.name_polymer + '_sub' + str(i + 1) + + self.settings.inherits, + self.coords_multi[i]) + outfile.write('\n\n' + '# Now instantiate all the polymers (once each)\n\n') + + for i in range(0, len(self.coords_multi)): + outfile.write('polymers[' + str(i) + '] = new ' + + self.settings.name_polymer + '_sub' + str(i + 1) + '\n') + + if self.settings.name_polymer != '': + outfile.write('\n\n' + '} # ' + self.settings.name_polymer + '\n\n') + + if self.settings.box_padding != None: + for i in range(0, len(self.coords_multi)): + # calculate the box big enough to collectively enclose + # all of the coordinates (even multiple coordinate sets) + self.CalcBoxBoundaries(self.coords_multi[i]) + self.WriteBoxBoundaries(outfile) + + def WritePolymer(self, + outfile, + name_polymer, + coords): + """ Write a single polymer object to a file. + This function is invoked by WriteLTFile() + + """ + self.ChooseDirections(coords) + + if name_polymer != '': + outfile.write(name_polymer + ' {\n' + '\n\n\n' + 'create_var {$mol}\n' + '# The line above forces all monomer subunits to share the same molecule-ID\n' + '# (Note: Setting the molecule-ID number is optional and is usually ignored.)\n\n\n\n') + + outfile.write(""" +# ------------ List of Monomers: ------------ +# +# (Note: move(), rot(), and rotvv() commands control the position +# of each monomer. (See the moltemplate manual for an explanation +# of what they do.) Commands enclosed in push() are cumulative +# and remain in effect until removed by pop().) + + + +""" + ) + + outfile.write("push(move(0,0,0))\n") + + for i in range(0, self.N): + #im1 = i-1 + # if im1 < 0 or self.settings.connect_ends: + # if im1 < 0: + # im1 += self.N + outfile.write("pop()\n") + outfile.write("push(rotvv(" + + str(self.direction_vects[i - 1][0]) + "," + + str(self.direction_vects[i - 1][1]) + "," + + str(self.direction_vects[i - 1][2]) + "," + + str(self.direction_vects[i][0]) + "," + + str(self.direction_vects[i][1]) + "," + + str(self.direction_vects[i][2]) + "))\n") + # Recall that self.direction_vects[-1] = + # self.settings.direction_orig (usually 1,0,0) + outfile.write("push(move(" + + str(coords[i][0]) + "," + + str(coords[i][1]) + "," + + str(coords[i][2]) + "))\n") + + outfile.write("mon[" + str(i) + "] = new " + + self.settings.name_sequence[i] + + ".rot(" + str(self.settings.delta_phi * i) + ",1,0,0)\n") + + assert(len(self.settings.bonds_name) == + len(self.settings.bonds_type) == + len(self.settings.bonds_atoms) == + len(self.settings.bonds_index_offsets)) + if len(self.settings.bonds_type) > 0: + outfile.write("\n" + "\n" + "write(\"Data Bonds\") {\n") + WrapPeriodic.bounds_err = False + for i in range(0, self.N): + test = False + for b in range(0, len(self.settings.bonds_type)): + I = i + self.settings.bonds_index_offsets[b][0] + J = i + self.settings.bonds_index_offsets[b][1] + I = WrapPeriodic.Wrap(I, self.N) + J = WrapPeriodic.Wrap(J, self.N) + if WrapPeriodic.bounds_err: + WrapPeriodic.bounds_err = False + if not self.settings.connect_ends: + continue + outfile.write( + " $bond:" + self.settings.bonds_name[b] + str(i + 1)) + if len(self.settings.bonds_type) > 1: + outfile.write("_" + str(b + 1)) + outfile.write(" @bond:" + self.settings.bonds_type[b] + " $atom:mon[" + str(I) + "]/" + self.settings.bonds_atoms[ + b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.bonds_atoms[b][1] + "\n") + if len(self.settings.bonds_type) > 0: + outfile.write("} # write(\"Data Bonds\") {...\n\n\n") + + assert(len(self.settings.angles_name) == + len(self.settings.angles_type) == + len(self.settings.angles_atoms) == + len(self.settings.angles_index_offsets)) + if len(self.settings.angles_type) > 0: + outfile.write("\n" + "\n" + "write(\"Data Angles\") {\n") + for i in range(0, self.N): + for b in range(0, len(self.settings.angles_type)): + I = i + self.settings.angles_index_offsets[b][0] + J = i + self.settings.angles_index_offsets[b][1] + K = i + self.settings.angles_index_offsets[b][2] + I = WrapPeriodic.Wrap(I, self.N) + J = WrapPeriodic.Wrap(J, self.N) + K = WrapPeriodic.Wrap(K, self.N) + if WrapPeriodic.bounds_err: + WrapPeriodic.bounds_err = False + if not self.settings.connect_ends: + continue + outfile.write( + " $angle:" + self.settings.angles_name[b] + str(i + 1)) + if len(self.settings.angles_type) > 1: + outfile.write("_" + str(b + 1)) + outfile.write(" @angle:" + self.settings.angles_type[b] + + " $atom:mon[" + str(I) + "]/" + self.settings.angles_atoms[b][0] + + " $atom:mon[" + str(J) + "]/" + self.settings.angles_atoms[b][1] + + " $atom:mon[" + str(K) + "]/" + self.settings.angles_atoms[b][2] + + "\n") + if len(self.settings.angles_type) > 0: + outfile.write("} # write(\"Data Angles\") {...\n\n\n") + + assert(len(self.settings.dihedrals_name) == + len(self.settings.dihedrals_type) == + len(self.settings.dihedrals_atoms) == + len(self.settings.dihedrals_index_offsets)) + if len(self.settings.dihedrals_type) > 0: + outfile.write("\n" + "\n" + "write(\"Data Dihedrals\") {\n") + for i in range(0, self.N): + for b in range(0, len(self.settings.dihedrals_type)): + I = i + self.settings.dihedrals_index_offsets[b][0] + J = i + self.settings.dihedrals_index_offsets[b][1] + K = i + self.settings.dihedrals_index_offsets[b][2] + L = i + self.settings.dihedrals_index_offsets[b][3] + I = WrapPeriodic.Wrap(I, self.N) + J = WrapPeriodic.Wrap(J, self.N) + K = WrapPeriodic.Wrap(K, self.N) + L = WrapPeriodic.Wrap(L, self.N) + if WrapPeriodic.bounds_err: + WrapPeriodic.bounds_err = False + if not self.settings.connect_ends: + continue + outfile.write(" $dihedral:" + + self.settings.dihedrals_name[b] + str(i + 1)) + if len(self.settings.dihedrals_type) > 1: + outfile.write("_" + str(b + 1)) + outfile.write(" @dihedral:" + self.settings.dihedrals_type[b] + + " $atom:mon[" + str(I) + "]/" + self.settings.dihedrals_atoms[b][0] + + " $atom:mon[" + str(J) + "]/" + self.settings.dihedrals_atoms[b][1] + + " $atom:mon[" + str(K) + "]/" + self.settings.dihedrals_atoms[b][2] + + " $atom:mon[" + str(L) + "]/" + self.settings.dihedrals_atoms[b][3] + + "\n") + if len(self.settings.dihedrals_type) > 0: + outfile.write("} # write(\"Data Dihedrals\") {...\n\n\n") + + assert(len(self.settings.impropers_name) == + len(self.settings.impropers_type) == + len(self.settings.impropers_atoms) == + len(self.settings.impropers_index_offsets)) + if len(self.settings.impropers_type) > 0: + outfile.write("\n" + "\n" + "write(\"Data Impropers\") {\n") + for i in range(0, self.N): + for b in range(0, len(self.settings.impropers_type)): + I = i + self.settings.impropers_index_offsets[b][0] + J = i + self.settings.impropers_index_offsets[b][1] + K = i + self.settings.impropers_index_offsets[b][2] + L = i + self.settings.impropers_index_offsets[b][3] + I = WrapPeriodic.Wrap(I, self.N) + J = WrapPeriodic.Wrap(J, self.N) + K = WrapPeriodic.Wrap(K, self.N) + L = WrapPeriodic.Wrap(L, self.N) + if WrapPeriodic.bounds_err: + WrapPeriodic.bounds_err = False + if not self.settings.connect_ends: + continue + outfile.write(" $improper:" + + self.settings.impropers_name[b] + str(i + 1)) + if len(self.settings.impropers_type) > 1: + outfile.write("_" + str(b + 1)) + outfile.write(" @improper:" + self.settings.impropers_type[b] + + " $atom:mon[" + str(I) + "]/" + self.settings.impropers_atoms[b][0] + + " $atom:mon[" + str(J) + "]/" + self.settings.impropers_atoms[b][1] + + " $atom:mon[" + str(K) + "]/" + self.settings.impropers_atoms[b][2] + + " $atom:mon[" + str(L) + "]/" + self.settings.impropers_atoms[b][3] + + "\n") + if len(self.settings.impropers_type) > 0: + outfile.write("} # write(\"Data Impropers\") {...\n\n\n") + + if name_polymer != '': + outfile.write("} # " + name_polymer + "\n\n\n\n") + + def CalcBoxBoundaries(self, coords): + N = len(coords) + for i in range(0, N): + for d in range(0, 3): + if not self.box_bounds_min: + assert(not self.box_bounds_max) + self.box_bounds_min = [xd for xd in coords[i]] + self.box_bounds_max = [xd for xd in coords[i]] + else: + if coords[i][d] > self.box_bounds_max[d]: + self.box_bounds_max[d] = coords[i][d] + if coords[i][d] < self.box_bounds_min[d]: + self.box_bounds_min[d] = coords[i][d] + + def WriteBoxBoundaries(self, outfile): + for d in range(0, 3): + self.box_bounds_min[d] -= self.settings.box_padding[d] + self.box_bounds_max[d] += self.settings.box_padding[d] + outfile.write("\n# ---------------- simulation box -----------------\n" + + "# Now define a box big enough to hold a polymer with this (initial) shape\n" + "\n\n" + "write_once(\"Data Boundary\") {\n" + + str(self.box_bounds_min[0]) + " " + + str(self.box_bounds_max[0]) + " xlo xhi\n" + + str(self.box_bounds_min[1]) + " " + + str(self.box_bounds_max[1]) + " ylo yhi\n" + + str(self.box_bounds_min[2]) + " " + + str(self.box_bounds_max[2]) + " zlo zhi\n" + "}\n\n\n") + + +def main(): + try: + g_program_name = __file__.split('/')[-1] + g_version_str = '0.0.5' + g_date_str = '2017-4-14' + sys.stderr.write(g_program_name + ' v' + + g_version_str + ' ' + g_date_str + '\n') + argv = [arg for arg in sys.argv] + infile = sys.stdin + outfile = sys.stdout + genpoly = GenPoly() + genpoly.ParseArgs(argv) + # Any remain arguments? + if len(argv) > 1: + raise InputError('Error(' + g_program_name + '):\n' + + 'Unrecogized command line argument \"' + argv[1] + + '\"\n\n' + + g_usage_msg) + genpoly.ReadCoords(infile) + genpoly.WriteLTFile(outfile) + + except (ValueError, InputError) as err: + sys.stderr.write('\n' + str(err) + '\n') + sys.exit(-1) + + return + +if __name__ == '__main__': + main() diff --git a/tools/moltemplate/moltemplate/ltemplify.py b/tools/moltemplate/moltemplate/ltemplify.py new file mode 100755 index 0000000000..753d9b3ad0 --- /dev/null +++ b/tools/moltemplate/moltemplate/ltemplify.py @@ -0,0 +1,3588 @@ +#!/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 +try: + from .ttree_lex import * + from .lttree_styles import * +except (SystemError, ValueError): + # not installed as a package + from ttree_lex import * + from lttree_styles import * + +g_program_name = __file__.split('/')[-1] # = 'ltemplify.py' +g_version_str = '0.53.1' +g_date_str = '2017-6-08' + +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 + + +def main(): + try: + 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_set = [] + l_in_set_static = [] + 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 = [arg for arg in 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() == '-$atoms') + ): + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers\n' + ' (or strings). These identify the group of atoms you want to\n' + ' to include in the template you are creating.\n') + atomid_selection += LammpsSelectToIntervals(argv[i + 1]) + min_sel_atomid, max_sel_atomid = IntervalListToMinMax( + atomid_selection) + del argv[i:i + 2] + elif ((argv[i].lower() == '-datacoeffs') or + (argv[i].lower() == '-datacoeff') or + (argv[i].lower() == '-Coeff') or + (argv[i].lower() == '-Coeffs')): + remove_coeffs_from_data_file = False + del argv[i:i + 1] + elif ((argv[i].lower() == '-type') or + #(argv[i].lower() == '-t') or + (argv[i].lower() == '-atomtype') or + (argv[i].lower() == '-atom-type') + #(argv[i].lower() == '-atomtypes') or + #(argv[i].lower() == '-atom-types') or + #(argv[i].lower() == '-@atom') or + #(argv[i].lower() == '-@atoms') or + #(argv[i].lower() == '-@atomtype') or + #(argv[i].lower() == '-@atomtypes') + ): + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n' + ' (or strings). These identify the group of atom types you want to\n' + ' to include in the template you are creating.\n') + atomtype_selection += LammpsSelectToIntervals(argv[i + 1]) + min_sel_atomtype, max_sel_atomtype = IntervalListToMinMax( + atomtype_selection) + del argv[i:i + 2] + elif ((argv[i].lower() == '-mol') or + #(argv[i].lower() == '-m') or + (argv[i].lower() == '-molid') or + #(argv[i].lower() == '-molids') or + (argv[i].lower() == '-mol-id') or + #(argv[i].lower() == '-mol-ids') or + #(argv[i].lower() == '-molecule') or + (argv[i].lower() == '-moleculeid') or + (argv[i].lower() == '-molecule-id') + #(argv[i].lower() == '-molecules') or + #(argv[i].lower() == '-molecule-ids') or + #(argv[i].lower() == '-$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 ((boundary_xlo == None) or (boundary_xhi == None) or + (boundary_ylo == None) or (boundary_yhi == None) or + (boundary_zlo == None) or (boundary_zhi == None)): + + raise InputError('Error: Either DATA file lacks a boundary-box header, or it is in the wrong\n' + ' place. At the beginning of the file, you need to specify the box size:\n' + ' xlo xhi ylo yhi zlo zhi (and xy xz yz if triclinic)\n' + ' These numbers should appear BEFORE the other sections in the data file\n' + ' (such as the \"Atoms\", \"Masses\", \"Bonds\", \"Pair Coeffs\" sections)\n' + '\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) + # Not all atom_styles have molids. + # Check for this before adding. + if molid != None: + 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 = lex.ReadLine() + lex.commenters = comment_char_backup + + comment_text = '' + ic = line.find('#') + if ic != -1: + line = line[:ic] + comment_text = line[ic + 1:].strip() + line = line.rstrip() + + 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] == 'set'): + if (len(tokens) < 3): + raise InputError('Error: near or before ' + ErrorLeader(infile, lineno) + '\n' + ' Nonsensical set command:\n' + ' \"' + line.strip() + '\"\n') + l_in_set.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 + + # --- set --- + + i_line = 0 + while i_line < len(l_in_set): + line = l_in_set[i_line] + tokens = line.strip().split() + l_new_set_commands = [] + l_new_set_static_commands = [] + if len(tokens) < 4: + break + if tokens[1] == 'type': + pattern = tokens[2].split('*') + if pattern[0] == '': + types_lo = min_needed_atomtype + else: + types_lo = types_hi = int(pattern[0]) + if types_lo < min_needed_atomtype: + types_lo = min_needed_atomtype + if len(pattern) == 2: + if pattern[1] == '': + types_hi = max_needed_atomtype + else: + types_hi = min(int(pattern[1]), max_needed_atomtype) + for i in range(types_lo, types_hi+1): + if i in needed_atomtypes: + l_new_set_static_commands.append((' ' * indent) + + ' '.join(tokens[0:2])+' '+ + '@atom:type'+str(i) + ' ' + + ' '.join(tokens[3:])) + elif tokens[1] == 'atom': + pattern = tokens[2].split('*') + if pattern[0] == '': + atomids_lo = min_needed_atomid + else: + atomids_lo = atomids_hi = int(pattern[0]) + if atomids_lo < min_needed_atomid: + atomids_lo = min_needed_atomid + if len(pattern) == 2: + if pattern[1] == '': + atomids_hi = max_needed_atomid + else: + atomids_hi = min(int(pattern[1]), max_needed_atomid) + for i in range(atomids_lo, atomids_hi+1): + if i in needed_atomids: + l_new_set_commands.append((' ' * indent) + + tokens[0:2].join(' ')+' '+ + str(i) + ' ' + + tokens[3:].join(' ')) + elif tokens[1] == 'mol': + pattern = tokens[2].split('*') + if pattern[0] == '': + molids_lo = min_needed_molid + else: + molids_lo = molids_hi = int(pattern[0]) + if molids_lo < min_needed_molid: + molids_lo = min_needed_molid + if len(pattern) == 2: + if pattern[1] == '': + molids_hi = max_needed_molid + else: + molids_hi = min(int(pattern[1]), max_needed_molid) + for i in range(molids_lo, molids_hi+1): + if i in needed_molids: + l_new_set_commands.append(tokens[0:2].join(' ')+' '+ + str(i) + ' ' + + tokens[3:].join(' ')) + elif tokens[0] == 'group': + group_name = tokens[2] + if group_name in groups_needed: + l_new_set_static_commands = [l_in_set[i_line]] + + if len(l_new_set_commands) > 0: + l_in_set[i_line:i_line+1] = l_new_set_commands + i_line += len(l_new_set_commands) + elif len(l_new_set_static_commands) > 0: + l_in_set_static += l_new_set_static_commands + del l_in_set[i_line] + else: + sys.stderr.write('WARNING: Ignoring line \n\"' + + l_in_set[i_line].rstrip() + '\"\n') + del l_in_set[i_line] + + + # --- 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_set) > 0: + l_in_set.insert(0, ((' ' * cindent) + + 'write(\"' + in_settings + '\") {')) + l_in_set.append((' ' * cindent) + '} # end of list of \"set\" commands\n') + sys.stdout.write('\n') + sys.stdout.write((' ' * cindent) + '# list of \"set\" commands:\n') + sys.stdout.write('\n'.join(l_in_set)) + + if len(l_in_set_static) > 0: + l_in_set_static.insert(0, ((' ' * cindent) + + 'write_once(\"' + in_settings + '\") {')) + l_in_set_static.append((' ' * cindent) + '} # end of list of (static) \"set\" commands\n') + sys.stdout.write('\n') + sys.stdout.write((' ' * cindent) + '# list of (static) \"set\" commands:\n') + sys.stdout.write('\n'.join(l_in_set_static)) + + 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) + + return + +if __name__ == '__main__': + main() diff --git a/tools/moltemplate/moltemplate/lttree.py b/tools/moltemplate/moltemplate/lttree.py new file mode 100755 index 0000000000..168a60ecc3 --- /dev/null +++ b/tools/moltemplate/moltemplate/lttree.py @@ -0,0 +1,762 @@ +#!/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. + +""" + +g_program_name = __file__.split('/')[-1] # ='lttree.py' +g_date_str = '2017-4-11' +g_version_str = '0.76.0' + + +import sys +from collections import defaultdict +import pkg_resources + +try: + from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ + StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ + PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ + WriteVarBindingsFile, StaticObj, InstanceObj, \ + BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render + from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ + TemplateLexer + from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ + ColNames2Coords, ColNames2Vects, data_atoms, data_masses + from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ + LinTransform +except (SystemError, ValueError): + # not installed as a package + from ttree import * + from ttree_lex 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 + + +def LttreeParseArgs(argv, settings, main=False, show_warnings=True): + # By default, include force_fields provided with the package + argv.extend(["-import-path", + pkg_resources.resource_filename(__name__, 'force_fields/')]) + + 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].find('-') == 0) and main: + # elif (__name__ == "__main__"): + raise InputError('Error(' + g_program_name + '):\n' + 'Unrecogized command line argument \"' + argv[i] + '\"\n') + else: + i += 1 + + + if 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: + # Parse text from the file named argv[1] + settings.lex.infile = argv[1] + settings.lex.instream = open(argv[1], 'r') + 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 and show_warnings: + 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) + + return + + +def TransformAtomText(text, matrix, settings): + """ 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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@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 + } + + +} # HPForceField + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt new file mode 100644 index 0000000000..8a2bf4de8a --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_H.lt @@ -0,0 +1,22 @@ +# Define the "H" monomer type ("H" <--> "hydrophobic") + +import "forcefield.lt" # defines "HPForceField" + +H inherits HPForceField { + + # 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 $atom:r + } + +} + + +# Note: The "..." in "$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/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt new file mode 100644 index 0000000000..2e89e31f83 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/monomer_P.lt @@ -0,0 +1,22 @@ +# Define the "P" monomer type ("P" <--> "polar") + +import "forcefield.lt" # defines "HPForceField" + +P inherits HPForceField { + + # 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 $atom:r + } + +} + + +# Note: The "..." in "$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/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt new file mode 100644 index 0000000000..0b07e14719 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/polymer.lt @@ -0,0 +1,64 @@ +import "monomer_H.lt" # defines the "H" molecular subunit +import "monomer_P.lt" # defines the "P" molecular subunit + + + +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 forcefield.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 "forcefield.lt" file. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt new file mode 100644 index 0000000000..e3d8317aa0 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/system.lt @@ -0,0 +1,36 @@ +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/abstract_2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt new file mode 100644 index 0000000000..e9fdbf41fd --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/run.in.nvt @@ -0,0 +1,32 @@ +# -- 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 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 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 1000 # time interval for printing out "thermo" data + +run 40000000 + +write_data system_after_nvt.data + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt new file mode 100644 index 0000000000..01f2353d2f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README.txt @@ -0,0 +1,14 @@ + +This example demonstrates how to build a simple system +containing mobile and immobile atoms using moltemplate. +An immobile tube is constructed of Lennard Jones particles (see "system.lt") +interacting with a fluid composed of (similar sized) Lennard Jones particles. + +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/abstract_lennard_jones_tube/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh new file mode 100755 index 0000000000..cb2307f525 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_run.sh @@ -0,0 +1,23 @@ +# --- 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 # Run a simulation at constant volume + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +# (But for a system of this small size, it should not be necessary.) +#mpirun -np 4 lmp_mpi -i run.in.nvt +#or +#mpirun -np 4 lmp_mpi -i run.in.npt +# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh new file mode 100755 index 0000000000..cf22ee0fa1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_setup.sh @@ -0,0 +1,23 @@ +# 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/abstract_lennard_jones_tube/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt new file mode 100644 index 0000000000..3bb7f5ff47 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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 -0.5 -0.5} + pbc box -shiftcenterrel {0.0 -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/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/images/tubewall+solvent_t=0steps.jpg new file mode 100644 index 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+# Both atoms have the same size (the have the same LJ sigma parameter). + +SolventParticle { + + # atomID molID atomType charge x y z + write("Data Atoms") { + $atom:s $mol:. @atom:s 0.0 0.0 0.0 0.0 + } + write_once("Data Masses") { + @atom:s 10.0 + } + write_once("In Settings") { + # i j epsilon sigma cutoff + pair_coeff @atom:s @atom:s 0.60 3.0 7.5 #<--attractive + group groupS type @atom:s #(Atoms of this type belong to the "S" group) + } + +} + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt new file mode 100644 index 0000000000..c68d8a650e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/system.lt @@ -0,0 +1,53 @@ +import "wall_particle.lt" + +# Create an immobile "wall" out of "WallParticle"s +# arranged in the shape of a tube with radius 9.6 + +tube = new WallParticle.move(0,9.6,0) [20].rot(18,3.0,0,0) + [20].move(3.0,0,0) + + +# Add some "SolventParticle"s to the center of the tube: + +import "solvent_particle.lt" +solvent = new SolventParticle [20].move(3.0,0,0) + [3].move(0,3.0,0) + [3].move(0,0,3.0) + +# These "solvent" particles currently occupy a rectangular region from +# 0 to 6.0 in the y and z directions. Center them all using .move(): + +solvent[*][*][*].move(0,-3.0,-3.0) + + +# Define the periodic boundary conditions for our system + +write_once("Data Boundary") { + 0.0 60.0 xlo xhi + -20.0 20.0 ylo yhi + -20.0 20.0 zlo zhi +} + + + + +# 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 + 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 +} + + + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt new file mode 100644 index 0000000000..434a318655 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/moltemplate_files/wall_particle.lt @@ -0,0 +1,21 @@ +# The two files "wall_particle.lt" and "solvent_particle.lt" +# define two very simple molecules containing one atom each. +# Both atoms have the same size (the have the same LJ sigma parameter). + +WallParticle { + + # atomID molID atomType charge x y z + write("Data Atoms") { + $atom:w $mol:. @atom:w 0.0 0.0 0.0 0.0 + } + write_once("Data Masses") { + @atom:w 10.0 + } + write_once("In Settings") { + # i j epsilon sigma cutoff + pair_coeff @atom:w @atom:w 0.05 3.0 7.5 #<--repulsive (approximately) + group groupW type @atom:w #(Atoms of this type belong to the "W" group) + } + +} + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt new file mode 100644 index 0000000000..16fdffb05a --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_lennard_jones_tube/run.in.nvt @@ -0,0 +1,53 @@ +# 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 + +# Use "neigh_modify" to turn off calculation of interactions between immobilized +# atoms. (Note: The "groupW" group was defined in the file "system.in.settings") +neigh_modify exclude group groupW groupW + +# -- 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 groupW groupW + +# Only the groupW atoms are immobile. +group mobile subtract all groupW + +# 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/abstract_random_heteropolymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt new file mode 100644 index 0000000000..8c6ca7947f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README.txt @@ -0,0 +1,19 @@ +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/abstract_random_heteropolymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh new file mode 100755 index 0000000000..9343d763f7 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_run.sh @@ -0,0 +1,14 @@ +# --- 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/abstract_random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh new file mode 100755 index 0000000000..cf22ee0fa1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_setup.sh @@ -0,0 +1,23 @@ +# 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/abstract_random_heteropolymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- 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/abstract_random_heteropolymer/images/2bead.jpg b/tools/moltemplate/examples/coarse_grained/abstract_random_heteropolymer/images/2bead.jpg new file mode 100644 index 0000000000000000000000000000000000000000..f67da797f1f677383bad0885cc112812ddcbc182 GIT binary patch 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