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tools/moltemplate/src/nbody_by_type_lib.py create mode 100755 tools/moltemplate/src/nbody_fix_ttree_assignments.py create mode 100644 tools/moltemplate/src/nbody_graph_search.py create mode 100755 tools/moltemplate/src/pdbsort.py create mode 100755 tools/moltemplate/src/postprocess_input_script.py create mode 100755 tools/moltemplate/src/remove_duplicate_atoms.py create mode 100755 tools/moltemplate/src/remove_duplicates_nbody.py create mode 100755 tools/moltemplate/src/renumber_DATA_first_column.py create mode 100755 tools/moltemplate/src/ttree.py create mode 100644 tools/moltemplate/src/ttree_lex.py create mode 100644 tools/moltemplate/src/ttree_matrix_stack.py create mode 100755 tools/moltemplate/src/ttree_render.py diff --git a/tools/moltemplate/LICENSE.TXT b/tools/moltemplate/LICENSE.TXT new file mode 100644 index 0000000000..86812ab329 --- /dev/null +++ b/tools/moltemplate/LICENSE.TXT @@ -0,0 +1,28 @@ + +Author: Andrew Jewett, Shea Group, http://www.chem.ucsb.edu/~sheagroup/ +Copyright (c) 2012, Regents of the University of California +All rights reserved. +Redistribution and use in source and binary forms, with or without +modification, are permitted provided that the following conditions are met: + + * Redistributions of source code must retain the above copyright notice, + this list of conditions and the following disclaimer. + * Redistributions in binary form must reproduce the above copyright notice, + this list of conditions and the following disclaimer in the documentation + and/or other materials provided with the distribution. + * Neither the name of the University of California, Santa Barbara nor the + names of its contributors may be used to endorse or promote products + derived from this software without specific prior written permission. + +THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" +AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE +ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE +LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR +CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF +SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS +INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN +CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) +ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF +THE POSSIBILITY OF SUCH DAMAGE. + diff --git a/tools/moltemplate/README.TXT b/tools/moltemplate/README.TXT new file mode 100644 index 0000000000..2e73b63744 --- /dev/null +++ b/tools/moltemplate/README.TXT @@ -0,0 +1,61 @@ + -- Description: -- + +Moltemplate is a cross-platform text-based molecule builder for LAMMPS. + + -- Typical usage: -- + +moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] file.lt + + -- Web page: -- + +Documentation, examples, and supporting code can be downloaded at: + + http://www.moltemplate.org +The most up-to-date version of moltemplate can be downloaded here. +(After download, you can unpack the archive using: + tar xzf moltemplate_2012-3-31.tar.gz +The date will vary from version to version.) + +---------------------------------------------------- +---------- INSTALLATION INSTRUCTIONS: ------------ +---------------------------------------------------- + +This directory should contain two folders: + src/ <-- location of all python and bash scripts + common/ <-- location of shared force fields and molecules + +The ``moltemplate.sh'' script and the python scripts that it invokes are +located in the ``src/'' subdirectory. You should update your PATH environment +variable to include this directory. + +If you do not know what a PATH environment variable is, read: + http://www.linfo.org/path_env_var.html +(I receive this question often.) + +It is also a good idea to set your MOLTEMPLATE_PATH environment variable to +point to the ``common/'' subdirectory. +(Force fields and commonly used molecules will eventually be located here.) + + -- Installation example --- + +Suppose the directory with this README.TXT file is located at ~/moltemplate. + +If you use the bash shell, typically you would edit your +~/.profile, ~/.bash_profile or ~/.bashrc files to contain the following lines: + export PATH="$PATH:$HOME/moltemplate/src" + export MOLTEMPLATE_PATH="$HOME/moltemplate/common" +If you use the tcsh shell, typically you would edit your +~/.login, ~/.cshrc, or ~/.tcshrc files to contain the following lines: + setenv PATH "$PATH:$HOME/moltemplate/src" + setenv MOLTEMPLATE_PATH "$HOME/moltemplate/common" + + -- Requirements: -- + +Moltemplate requires the Bourne-shell, and a recent version of python +(2.7, 3.0 or higher), and can run on OS X, linux, or windows (if a +suitable shell environment has been installed). + + -- License: -- + +Moltemplate is available under the terms of the open-source 3-clause BSD +license. (See LICENSE.TXT.) diff --git a/tools/moltemplate/common/graphene.lt b/tools/moltemplate/common/graphene.lt new file mode 100644 index 0000000000..6a177c59f7 --- /dev/null +++ b/tools/moltemplate/common/graphene.lt @@ -0,0 +1,70 @@ +# You can use the definitions in this file to +# create graphene, graphite, or nanotubes. + + + +Graphene { + + 2AtomCellAlignX { + + # The 2AtomCellAlignX "molecule" is a minimal basis cell + # for any hexagonal arrangement of atoms in 2-dimensions. + # The distance between these two atoms is equal to "l", where "l" is + # the length of each side of a hexegon, which I set to 1.420 Angstroms. + # + # 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 = 2.4595121467478056 Angstroms + # + # The Lattice-cell vectors for graphene (graphite) are + # (2.4595121467478, 0, 0) (aligned with X axis) + # (1.2297560733739, 2.13, 0) (2.13 = 1.5*l) + # ( 0 1.00, 3.35) (3.35 = distance between layers of + # graphene sheets in graphite.) + + + # 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 + } + + } # 2AtomCellAlignX + + + + + # Notice that the two atoms in the unit-cell above lie in the XY plane. + # (Their z-coord is zero). It's also handy to have a version of this + # object which lies in the XZ plan, so we make this below. + + 2AtomCellAlignXZ = 2AtomCellAlignX.rot(90,1,0,0) + + + + + # Define properties of the Carbon-Hydrogen graphene atom + write_once("Data Masses") { + @atom:C 12.0 + } + + write_once("In Init") { + pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 + } + + write_once("In Settings") { + # Define a group consisting of only carbon atoms in graphene molecules + group Cgraphene type @atom:C + + # i j epsilon sigma + pair_coeff @atom:C @atom:C lj/charmm/coul/charmm 0.068443 3.407 + + # These Lennard-Jones parameters come from + # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, + # Chem Phys Lett, 348:187 (2001) + } + +} # Graphene + + + diff --git a/tools/moltemplate/common/spce.lt b/tools/moltemplate/common/spce.lt new file mode 100644 index 0000000000..3bb7bca40a --- /dev/null +++ b/tools/moltemplate/common/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 200.0 1.0 + angle_coeff @angle:HOH harmonic 200.0 109.47 + pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 + pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 + group spce type @atom:O @atom:H + fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH + # (Remember to "unfix" fSHAKE during minimization.) + } + +} # end of definition of "SPCE" water molecule type + diff --git a/tools/moltemplate/common/tip3p_attempts/README.TXT b/tools/moltemplate/common/tip3p_attempts/README.TXT new file mode 100644 index 0000000000..13a2626d42 --- /dev/null +++ b/tools/moltemplate/common/tip3p_attempts/README.TXT @@ -0,0 +1,13 @@ +This directory contains two LT files corresponding to +different versions of TIP3P: + +tip3pcharmm.lt # The implementation of TIP3P used by CHARMM (I think). +tip3p2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model + # which uses long-range coulombics + +I have not tested these files so I moved them here. +(If you have tested these files, and they work, or if you have other comments +or suggestions, feel free to email me at jewett.aij at gmail dot com.) + +Andrew +2012-10-20 diff --git a/tools/moltemplate/common/tip3p_attempts/tip3p2004.lt b/tools/moltemplate/common/tip3p_attempts/tip3p2004.lt new file mode 100644 index 0000000000..f04a161b35 --- /dev/null +++ b/tools/moltemplate/common/tip3p_attempts/tip3p2004.lt @@ -0,0 +1,88 @@ +# file "tip3p2004.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. + +TIP3P2004 { + + write_once("In Init") { + # -- Default styles (for solo "TIP3P2004" water) -- + units real + atom_style full + + pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5 + bond_style hybrid harmonic + angle_style hybrid harmonic + kspace_style pppm 0.0001 + pair_modify mix arithmetic + } + + write("Data Atoms") { + $atom:O $mol:. @atom: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/charmm 0.102 3.188 + ######################################################################### + #### There are three choices for for the O-H and H-H interactions + ######################################################################### + #### 1) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter + pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 + pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic + ######################################################################### + #### 2) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, + #### If you want to use this, uncomment the following two lines: + # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 + # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric + ######################################################################### + #### 3) The original Jorgensen 1983 parameterization has no OH or HH + # lennard-jones interactions. For this behavior, uncomment these lines: + # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 + # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 + ######################################################################### + + # Define a group for the tip3p water molecules: + group tip3p type @atom:O @atom:H + + # Optional: Constrain the angles and distances. + # (Most implementations use this, but it is optional.) + fix fSHAKE tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH + # (Remember to "unfix" fSHAKE during minimization.) + + } + +} # "TIP3P2004" water molecule type + diff --git a/tools/moltemplate/common/tip3p_attempts/tip3pcharmm.lt b/tools/moltemplate/common/tip3p_attempts/tip3pcharmm.lt new file mode 100644 index 0000000000..80ea280fa5 --- /dev/null +++ b/tools/moltemplate/common/tip3p_attempts/tip3pcharmm.lt @@ -0,0 +1,91 @@ +# file "tip3p_charmm.lt" +# +# H1 H2 +# \ / +# O +# +# I think this is the TIP3P water model used by CHARMM (and probably AMBER) +# It is (mostly) based on this paper: +# Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) + +TIP3Pcharmm { + + write_once("In Init") { + # -- Default styles (for solo "TIP3Pcharmm" water) -- + units real + atom_style full + + # I'm not sure exactly which cutoffs distances are traditionally used in + # the TIP3P water model used by CHARMM. + # (See the Price JCP 2004 paper for a review.) + # pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 + # Try this instead: + pair_style hybrid lj/charmm/coul/charmm 10.0 10.5 10.0 10.5 + + bond_style hybrid harmonic + angle_style hybrid harmonic + pair_modify mix arithmetic + } + + write("Data Atoms") { + $atom:O $mol:. @atom:O -0.834 0.0000000 0.00000 0.000000 + $atom:H1 $mol:. @atom:H 0.417 0.756950327 0.00000 0.5858822766 + $atom:H2 $mol:. @atom:H 0.417 -0.756950327 0.00000 0.5858822766 + } + + write_once("Data Masses") { + @atom:O 15.9994 + @atom:H 1.008 + } + + write("Data Bonds") { + $bond:OH1 @bond:OH $atom:O $atom:H1 + $bond:OH2 @bond:OH $atom:O $atom:H2 + } + + write("Data Angles") { + $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 + } + + write_once("In Settings") { + bond_coeff @bond:OH harmonic 450.0 0.9572 + angle_coeff @angle:HOH harmonic 55.0 104.52 + + ######################################################################### + #### There are two choices for for the O-O interactions + ######################################################################### + #### O-O nonbonded interactions + # For the 1983 Jorgensen version of TIP3P use: + pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 + # For the 2004 Price & Brooks version of TIP3P use: + # pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.102 3.188 + ######################################################################### + #### There are three choices for for the O-H and H-H interactions + ######################################################################### + #### 1) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter + pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 + pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic + ######################################################################### + #### 2) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, + #### If you want to use this, uncomment the following two lines: + # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 + # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric + ######################################################################### + #### 3) The original Jorgensen 1983 parameterization has no OH or HH + # lennard-jones interactions. For this behavior, uncomment these lines: + # pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 + # pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 + ######################################################################### + + # Define a group for the tip3p water molecules: + group tip3p type @atom:O @atom:H + + # Optional: Constrain the angles and distances. + # (Most implementations use this, but it is optional.) + fix fSHAKE tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH + # (Remember to "unfix" fSHAKE during minimization.) + + } + +} # "TIP3Pcharmm" water molecule type + diff --git a/tools/moltemplate/common/trappe1998.lt b/tools/moltemplate/common/trappe1998.lt new file mode 100644 index 0000000000..9bcc80cb1c --- /dev/null +++ b/tools/moltemplate/common/trappe1998.lt @@ -0,0 +1,50 @@ +# This file stores complete LAMMPS data for the TraPPE model of saturated +# hydrocarbon chains. In this "united-atom" model, each methyl group is +# represented by a single atom. Forces between "atoms" are taken from the +# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577) + +TraPPE { + + write_once("In Init") { + # -- Default styles for "TraPPE" -- + units real + atom_style full + # (Hybrid force field styles were used for portability.) + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid opls + improper_style none + pair_style hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0 + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 0.0 + } + + write_once("Data Masses") { + @atom:CH2 14.1707 + @atom:CH3 15.2507 + @atom:CH4 16.3307 + } + + write_once("Data Angles By Type") { + @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated + } + + write_once("Data Dihedrals By Type") { + @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated + } + + write_once("In Settings") { + pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95 + pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75 + pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73 + bond_coeff @bond:saturated harmonic 120.0 1.54 + angle_coeff @angle:backbone harmonic 62.0022 114 + dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0 + } + + write_once("In Settings") { + group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4 + } + +} # class TraPPE + diff --git a/tools/moltemplate/common/watmw.lt b/tools/moltemplate/common/watmw.lt new file mode 100644 index 0000000000..4728623c28 --- /dev/null +++ b/tools/moltemplate/common/watmw.lt @@ -0,0 +1,33 @@ +# 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") { + group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group) + } + +} # WatMW diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README.TXT b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README.TXT new file mode 100644 index 0000000000..0aeed79a5b --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README.TXT @@ -0,0 +1,56 @@ + 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 new DLPC model is a truncated version of DPPC.) + The protein model is described here: + G. Bellesia, AI Jewett, and J-E Shea, + Protein Science, Vol19 141-154 (2010) + +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. + +----- 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. +Unlike the original "DPPC" molecule model, "DLPC" has not been carefully +parameterized to reproduce the correct behavior in a lipid bilayer mixture. + + + +------------- + +Instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +step 1) +README_setup.sh + +step2) +README_run.sh diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_run.sh b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_run.sh new file mode 100755 index 0000000000..18d5b65b6f --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_run.sh @@ -0,0 +1,33 @@ +# 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.npt # pressure equilibration +"$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.npt # pressure equilibration +#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_setup.sh b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_setup.sh new file mode 100755 index 0000000000..4414a4a4b0 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/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 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 -f table_int.dat ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_visualise.txt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_visualise.txt new file mode 100644 index 0000000000..019afc1444 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/README_visualise.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/CG_membrane_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/images/4HelixOrig+Lipid2005_t=1290ps_LR.jpg new file mode 100644 index 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b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010.lt @@ -0,0 +1,237 @@ +# 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 + + # -------------- 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 class2 + 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 6.0 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") { + # Override any pair_coeff and bond_coeff + # statements from the 1beadProteSci2010 model + # (Because the energies &distances in that model + # were in the wrong units.) + pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 + pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 6.0 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 6.0 + } + + + # 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. Note: If you want the "AF" model, + # then change this to "delta60_0".) + + @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 class2 2.167862 120.0 0 0 2.167862 180.0 + dihedral_coeff @dihedral:delta65_0 class2 2.167862 115.0 0 0 2.167862 180.0 + dihedral_coeff @dihedral:turn class2 0 0 0 0 0.361310 180.0 + # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. + + # 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:delta65_0 class2 mbt 0 0 0 0 + dihedral_coeff @dihedral:delta65_0 class2 ebt 0 0 0 0 0 0 0 0 + dihedral_coeff @dihedral:delta65_0 class2 at 0 0 0 0 0 0 0 0 + dihedral_coeff @dihedral:delta65_0 class2 aat 0 0 0 + dihedral_coeff @dihedral:delta65_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 + } + + + # --- Mass Units --- + # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): + write_once("Data Masses") { + @atom:1beadProtSci2010/sH 100.0 + @atom:1beadProtSci2010/sL 100.0 + @atom:1beadProtSci2010/tN 100.0 + } + +} # 1beadProtSci2010 (namespace) + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt new file mode 100644 index 0000000000..a04db1f62f --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/1beadProtSci2010_variations.lt @@ -0,0 +1,208 @@ +### 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 + +} # 1beadProtSci2010 (namespace) + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt new file mode 100644 index 0000000000..bb9a732c1b --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/CGLipidBr2005.lt @@ -0,0 +1,186 @@ +# 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 mixture. + + + +CGLipidBr2005 { + + + write_once("In Init") { + # -- Default styles for "CGLipidBr2005" -- + units real + atom_style full + # (Hybrid force field styles were used for portability.) + bond_style hybrid harmonic + angle_style hybrid cosine/delta + dihedral_style none + improper_style none + pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 + + # 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.) + + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" + + # Optional: The "multi" style could be useful to efficiently simulate + # particles different sizes together. The tabular potential has range + # 22.5 Angstoms, but the Lennard-Jones forces have range of only + # 15.0 Angstroms. + + neighbor 2.0 multi + communicate multi + } + + + # Particles shared by all lipid types + write_once("Data Masses") { + @atom:int 200.0 + @atom:tail 200.0 + @atom:head 200.0 #<- Default "head" type. We will override it later + } + + + + # All force-field parameters appear in the "In Settings" section, + # which is later included in the LAMMPS input script. + # These force-field parameters are shared between all lipids by default. + # These can be customized and overridden for specific lipid types later. + + + # 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. + + write_once("In Settings") { + # -- Default settings/parameters for "CGLipidBr2005" -- + # (Hybrid bond & angle styles were used for portability.) + + # As in Watson(JCP 2011), rigid bond-length constraints + # have been replaced by harmonic bonds. + # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. + bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 + } + + write_once("In Settings") { + #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps + angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps + } + + write_once("In Settings") { + + # The interaction of "atom:int" with other "atom:int" atoms is given by + # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at + # r=3*sigma. This was implemented using pair_style table. + # Unfortunately, mixing lj/charmm and "table" pair styles in the same + # simulation is very inneficient. + + pair_coeff @atom:int @atom:int table table_int.dat INT + + # The interaction of tail beads with eachother is given by the formula below + # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: + # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), + pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 + pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 + + # The interaction of head beads which all other beads is given by: + # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6), + + pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + pair_coeff @atom:int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + + + } # write_once("In Settings") + # Note: I divided epsilon by 4 to get "0.1643" because we are using the + # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) + # The es4k4l coeffstyle is popular. Using this convention makes it easier + # to mix this coarse-grained lipid model with other molecular models. + + + DPPC { + write("Data Atoms") { + $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # custom "head" atom + $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 + $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 + $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 + $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 + } + write("Data Bonds") { + $bond:b1 @bond:../backbone $atom:h $atom:i + $bond:b2 @bond:../backbone $atom:i $atom:t1 + $bond:b3 @bond:../backbone $atom:t1 $atom:t2 + $bond:b4 @bond:../backbone $atom:t2 $atom:t3 + } + write("Data Angles") { + $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 + $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 + $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 + } + + # Define properties of the local (lipid-specific) atom:head type atom: + write_once("Data Masses") { + @atom:head 200.0 + } + write_once("In Settings") { + pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + } + + } #DPPC + + + DLPC { + write("Data Atoms") { + $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # custom "head" atom + $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 + $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 + $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 + } + write("Data Bonds") { + $bond:b1 @bond:../backbone $atom:h $atom:i + $bond:b2 @bond:../backbone $atom:i $atom:t1 + $bond:b3 @bond:../backbone $atom:t1 $atom:t2 + } + write("Data Angles") { + $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 + $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 + } + # Define properties of the local (lipid-specific) atom:head type atom: + write_once("Data Masses") { + @atom:head 200.0 + } + write_once("In Settings") { + pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + } + } #DLPC + + + +} # CGLipidBr2005 + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py new file mode 100755 index 0000000000..ae4160531c --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/calc_CGLipidTableINTvsINT.py @@ -0,0 +1,34 @@ +#!/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) + +# The previous version included the repulsive core term +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)) +# We don't want to do that. Instead compute the core repulsion using a +# different pair_style and add the attractive term on top of it using the table. +# This way it the core repulsion acts as a default interaction with other atom +# types (using the new repulsive mixing rules). + +epsilon = 2.75/4.184 # kCal/mole +sigma = 7.5 +Rmin = 2.6 +Rmax = 22.6 +rcut = 22.5 +N = 1001 + +for i in range(0,N): + r = Rmin + i*(Rmax-Rmin)/(N-1) + U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) + F_r = F(r, epsilon, sigma) + if r > rcut: + U_r = 0.0 + F_r = 0.0 + print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff/calc_table.py new file mode 100755 index 0000000000..48f199074c --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/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 = 2.6 +Rmax = 22.6 +Rc1 = 22.0 +Rc2 = 22.5 +N = 1001 + +for i in range(0,N): + r = Rmin + i*(Rmax-Rmin)/(N-1) + U_r = U(r, epsilon, sigma) + F_r = F(r, epsilon, sigma) + # Multiply U(r) & F(r) by the smoothing/switch function + U_r = U_r * S(r, Rc1, Rc2) + F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) + print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/system.lt new file mode 100644 index 0000000000..efb2442559 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/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.) Mixing rules do not make + # sense for these atoms so we must explicitly define their + # interaction with all other atoms. + + # i j pairstylename eps sig K L + + pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 + pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + + # We want the interactions between hydrophobic residues and atoms in + # the interior of the lipd to be energetically similar to the attractive + # interactions between hydrophobic residues. (See 1beadProtSci2010.) + + pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 + + # We also add an artificial attractive interaction between the + # turn residues of the protein and the lipid head groups in + # order to keep the protein upright. Probably not necessary. + + pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 + pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 + + # All other interactions between proteins and lipids are steric. + pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 6.0 1 0 + + + # Add a weak attractive interaction between hydrophilic "sL" beads + # (Whose strength mimics the strength of interaction between tail beads + # in the lipid. This was absent from the original protein model. + # However without some kind of weak attraction between residues, + # the negative pressure in the interior of the bilayer membrane + # allways pulls the protein apart. Recall that in the membrane, + # the hydrophobic beads in the protein will face outwards towards the lipid + # tails leaving the hydrophilic amino acids of the protein in the interior. + # In reality, these polar groups form hydrogen bonds with each other.) + + pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 7.5 0.4 -1 + + # However these hydrophilic amino acids are not attrected to + # the bilayer interior. + + pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + +} + + + + +# Finally, we must combine the two force-field styles which were used for +# the coarse-grained lipid and protein. To do that, we write one last time +# to the "In Init" section. When reading the "Init" section LAMMPS will +# read these commands last and this will override any earlier settings. + +write_once("In Init") { + # -- These styles override earlier settings -- + units real + atom_style full + # (Hybrid force field styles were used for portability.) + bond_style hybrid harmonic + angle_style hybrid cosine/delta harmonic + dihedral_style hybrid class2 + 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/CG_membrane_examples/membrane+protein/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/table_int.dat new file mode 100644 index 0000000000..31b9f0c450 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/moltemplate_files/table_int.dat @@ -0,0 +1,1010 @@ +# 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 1001 + +1 2.6 87252.0069441 402763.664479 +2 2.62 79585.4554502 364574.203947 +3 2.64 72643.2434671 330255.845328 +4 2.66 66352.2073932 299391.208536 +5 2.68 60647.0444312 271610.570248 +6 2.7 55469.4181565 246586.123584 +7 2.72 50767.1714483 224026.964698 +8 2.74 46493.633237 203674.709811 +9 2.76 42607.0073083 185299.659567 +10 2.78 39069.8329526 168697.439095 +11 2.8 35848.5085794 153686.051901 +12 2.82 32912.8705664 140103.294183 +13 2.84 30235.8206098 127804.483324 +14 2.86 27792.9956998 116660.460548 +15 2.88 25562.4755962 106555.833042 +16 2.9 23524.5233195 97387.4254387 +17 2.92 21661.3547409 89062.9145204 +18 2.94 19956.9338374 81499.6244039 +19 2.96 18396.7906059 74623.4624292 +20 2.98 16967.8589974 68367.9785194 +21 3.0 15658.3325568 62673.5329856 +22 3.02 14457.5357325 57486.5596649 +23 3.04 13355.809067 52758.912937 +24 3.06 12344.4066925 48447.2886046 +25 3.08 11415.4047444 44512.7098736 +26 3.1 10561.6194689 40920.0707567 +27 3.12 9776.5339459 37637.7301715 +28 3.14 9054.23247117 34637.1508274 +29 3.16 8389.34175838 31892.5777179 +30 3.18 7776.97821258 29380.7516608 +31 3.2 7212.7006167 27080.6538766 +32 3.22 6692.4676457 24973.2780793 +33 3.24 6212.59969004 23041.4269669 +34 3.26 5769.74452856 21269.5303734 +35 3.28 5360.84644195 19643.4826615 +36 3.3 4983.1184041 18150.4972204 +37 3.32 4634.01702836 16778.97618 +38 3.34 4311.21998136 15518.393672 +39 3.36 4012.60560869 14359.191159 +40 3.38 3736.23454428 13292.6835236 +41 3.4 3480.33310029 12310.9747549 +42 3.42 3243.27825585 11406.8822043 +43 3.44 3023.58408279 10573.8684961 +44 3.46 2819.88946345 9805.98028003 +45 3.48 2630.94697101 9097.79310596 +46 3.5 2455.61279669 8444.36177626 +47 3.52 2292.83761972 7841.17560602 +48 3.54 2141.65832756 7284.11808108 +49 3.56 2001.19050257 6769.43046025 +50 3.58 1870.62160083 6293.67891689 +51 3.6 1749.20475558 5853.72485855 +52 3.62 1636.25314534 5446.69810179 +53 3.64 1531.13487237 5069.97261409 +54 3.66 1433.26830277 4721.1445646 +55 3.68 1342.11782445 4398.01245332 +56 3.7 1257.18998347 4098.55911171 +57 3.72 1178.02996319 3820.93539003 +58 3.74 1104.21837425 3563.44536511 +59 3.76 1035.36832639 3324.53291993 +60 3.78 971.122756088 3102.76956138 +61 3.8 911.151986554 2896.84335615 +62 3.82 855.151498616 2705.54887715 +63 3.84 802.83989347 2527.77806329 +64 3.86 753.957029799 2362.51190574 +65 3.88 708.262319576 2208.81288195 +66 3.9 665.533168297 2065.81806693 +67 3.92 625.563546756 1932.73285812 +68 3.94 588.162682667 1808.82525631 +69 3.96 553.153861545 1693.42065104 +70 3.98 520.373327227 1585.89706361 +71 4.0 489.669273313 1485.68080556 +72 4.02 460.900917596 1392.24251449 +73 4.04 433.937652306 1305.09353282 +74 4.06 408.6582636 1223.78259822 +75 4.08 384.950214367 1147.89281764 +76 4.1 362.708984933 1077.03889938 +77 4.12 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-0.000781053201174 -0.0195785060596 +995 22.48 -0.000390005459079 -0.019526299124 +996 22.5 0.0 -0.0194742776206 +997 22.52 0.0 0.0 +998 22.54 0.0 0.0 +999 22.56 0.0 0.0 +1000 22.58 0.0 0.0 +1001 22.6 0.0 0.0 diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.min b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.min new file mode 100644 index 0000000000..fce9843aa8 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/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_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.npt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.npt new file mode 100644 index 0000000000..af4890aa02 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.npt @@ -0,0 +1,60 @@ +# -------- REQUIREMENTS: --------- +# 1) This example requires the CLASS2 package. +# 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-class2" 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 -- + + +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 + +# 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 + + +#restart 1000000 + +run 2000000 + +write_restart system_after_npt.rst + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.nvt b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.nvt new file mode 100644 index 0000000000..54c3d61823 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane+protein/run.in.nvt @@ -0,0 +1,40 @@ +# -- Init Section -- + +include system.in.init + +# -- Atom Definition Section -- + +# read_data system.data <-- commenting out +# Use the pressure-equilibrated restart file instead: +read_restart system_after_npt.rst + + +# -- 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 20000 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 20000000 + +write_restart system_after_nvt.rst + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README.TXT b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README.TXT new file mode 100644 index 0000000000..295af3fd16 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/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 mixture. + + +------------- + +Instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +step 1) +README_setup.sh + +step2) +README_run.sh diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_run.sh b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_run.sh new file mode 100755 index 0000000000..18d5b65b6f --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_run.sh @@ -0,0 +1,33 @@ +# 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.npt # pressure equilibration +"$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.npt # pressure equilibration +#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_setup.sh b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_setup.sh new file mode 100755 index 0000000000..4414a4a4b0 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/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 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 -f table_int.dat ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_visualise.txt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_visualise.txt new file mode 100644 index 0000000000..019afc1444 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/README_visualise.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/CG_membrane_examples/membrane_BranniganPRE2005/images/DLPC.jpg b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/images/DLPC.jpg new file mode 100644 index 0000000000000000000000000000000000000000..637f2f1c7a634d4585c1186247fc28c339acd25b GIT binary patch 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+1,186 @@ +# 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 mixture. + + + +CGLipidBr2005 { + + + write_once("In Init") { + # -- Default styles for "CGLipidBr2005" -- + units real + atom_style full + # (Hybrid force field styles were used for portability.) + bond_style hybrid harmonic + angle_style hybrid cosine/delta + dihedral_style none + improper_style none + pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 + + # 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.) + + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" + + # Optional: The "multi" style could be useful to efficiently simulate + # particles different sizes together. The tabular potential has range + # 22.5 Angstoms, but the Lennard-Jones forces have range of only + # 15.0 Angstroms. + + neighbor 2.0 multi + communicate multi + } + + + # Particles shared by all lipid types + write_once("Data Masses") { + @atom:int 200.0 + @atom:tail 200.0 + @atom:head 200.0 #<- Default "head" type. We will override it later + } + + + + # All force-field parameters appear in the "In Settings" section, + # which is later included in the LAMMPS input script. + # These force-field parameters are shared between all lipids by default. + # These can be customized and overridden for specific lipid types later. + + + # 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. + + write_once("In Settings") { + # -- Default settings/parameters for "CGLipidBr2005" -- + # (Hybrid bond & angle styles were used for portability.) + + # As in Watson(JCP 2011), rigid bond-length constraints + # have been replaced by harmonic bonds. + # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. + bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 + } + + write_once("In Settings") { + #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps + angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps + } + + write_once("In Settings") { + + # The interaction of "atom:int" with other "atom:int" atoms is given by + # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at + # r=3*sigma. This was implemented using pair_style table. + # Unfortunately, mixing lj/charmm and "table" pair styles in the same + # simulation is very inneficient. + + pair_coeff @atom:int @atom:int table table_int.dat INT + + # The interaction of tail beads with eachother is given by the formula below + # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: + # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), + pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 + pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 + + # The interaction of head beads which all other beads is given by: + # epsilon*(0.4*(sigma/r)^12 - 0.0*(sigma/r)^6), + + pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + pair_coeff @atom:int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + + + } # write_once("In Settings") + # Note: I divided epsilon by 4 to get "0.1643" because we are using the + # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) + # The es4k4l coeffstyle is popular. Using this convention makes it easier + # to mix this coarse-grained lipid model with other molecular models. + + + DPPC { + write("Data Atoms") { + $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # custom "head" atom + $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 + $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 + $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 + $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 + } + write("Data Bonds") { + $bond:b1 @bond:../backbone $atom:h $atom:i + $bond:b2 @bond:../backbone $atom:i $atom:t1 + $bond:b3 @bond:../backbone $atom:t1 $atom:t2 + $bond:b4 @bond:../backbone $atom:t2 $atom:t3 + } + write("Data Angles") { + $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 + $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 + $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 + } + + # Define properties of the local (lipid-specific) atom:head type atom: + write_once("Data Masses") { + @atom:head 200.0 + } + write_once("In Settings") { + pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + } + + } #DPPC + + + DLPC { + write("Data Atoms") { + $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # custom "head" atom + $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 + $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 + $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 + } + write("Data Bonds") { + $bond:b1 @bond:../backbone $atom:h $atom:i + $bond:b2 @bond:../backbone $atom:i $atom:t1 + $bond:b3 @bond:../backbone $atom:t1 $atom:t2 + } + write("Data Angles") { + $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 + $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 + } + # Define properties of the local (lipid-specific) atom:head type atom: + write_once("Data Masses") { + @atom:head 200.0 + } + write_once("In Settings") { + pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 + } + } #DLPC + + + +} # CGLipidBr2005 + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/generate_tables/calc_table.py b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/generate_tables/calc_table.py new file mode 100755 index 0000000000..ae4160531c --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/generate_tables/calc_table.py @@ -0,0 +1,34 @@ +#!/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) + +# The previous version included the repulsive core term +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)) +# We don't want to do that. Instead compute the core repulsion using a +# different pair_style and add the attractive term on top of it using the table. +# This way it the core repulsion acts as a default interaction with other atom +# types (using the new repulsive mixing rules). + +epsilon = 2.75/4.184 # kCal/mole +sigma = 7.5 +Rmin = 2.6 +Rmax = 22.6 +rcut = 22.5 +N = 1001 + +for i in range(0,N): + r = Rmin + i*(Rmax-Rmin)/(N-1) + U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) + F_r = F(r, epsilon, sigma) + if r > rcut: + U_r = 0.0 + F_r = 0.0 + print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt new file mode 100644 index 0000000000..81aefe6ff8 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/system.lt @@ -0,0 +1,90 @@ +# Description: + +# This example shows how to build a lipid bilayer composed of a +# 50%-50% mixture of two different lipids (DPPC and DLPC). +# The DPPC model is described here: +# G. Brannigan, P.F. Philips, and F.L.H. Brown, +# Physical Review E, Vol 72, 011915 (2005) +# The new DLPC model is a truncated version of DPPC, +# (Its behaviour has not been rigorously tested.) +# Note: 50%/50% mixtures of DPPC & DLPC are commonly used to build liposomes +# http://www.ncbi.nlm.nih.gov/pubmed/10620293 + + +import "CGLipidBr2005.lt" + +using namespace CGLipidBr2005 + +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) + +# 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. + + +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) The example we use here is a lipid mixture of DPPC and DLPC, so we must +# replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345) +# Here "0.5,0.5" are the probabilities for each molecule type, and "12345" +# is an optional random seed. +# lipids = new random([DPPC,DLPC], [0.5,0.5], 12345) +# [32].move(7.5, 0, 0) +# [37].move(3.75, 6.49519, 0) +# [2].rot(180, 1, 0, 0) +# diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat new file mode 100644 index 0000000000..31b9f0c450 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/table_int.dat @@ -0,0 +1,1010 @@ +# 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 1001 + +1 2.6 87252.0069441 402763.664479 +2 2.62 79585.4554502 364574.203947 +3 2.64 72643.2434671 330255.845328 +4 2.66 66352.2073932 299391.208536 +5 2.68 60647.0444312 271610.570248 +6 2.7 55469.4181565 246586.123584 +7 2.72 50767.1714483 224026.964698 +8 2.74 46493.633237 203674.709811 +9 2.76 42607.0073083 185299.659567 +10 2.78 39069.8329526 168697.439095 +11 2.8 35848.5085794 153686.051901 +12 2.82 32912.8705664 140103.294183 +13 2.84 30235.8206098 127804.483324 +14 2.86 27792.9956998 116660.460548 +15 2.88 25562.4755962 106555.833042 +16 2.9 23524.5233195 97387.4254387 +17 2.92 21661.3547409 89062.9145204 +18 2.94 19956.9338374 81499.6244039 +19 2.96 18396.7906059 74623.4624292 +20 2.98 16967.8589974 68367.9785194 +21 3.0 15658.3325568 62673.5329856 +22 3.02 14457.5357325 57486.5596649 +23 3.04 13355.809067 52758.912937 +24 3.06 12344.4066925 48447.2886046 +25 3.08 11415.4047444 44512.7098736 +26 3.1 10561.6194689 40920.0707567 +27 3.12 9776.5339459 37637.7301715 +28 3.14 9054.23247117 34637.1508274 +29 3.16 8389.34175838 31892.5777179 +30 3.18 7776.97821258 29380.7516608 +31 3.2 7212.7006167 27080.6538766 +32 3.22 6692.4676457 24973.2780793 +33 3.24 6212.59969004 23041.4269669 +34 3.26 5769.74452856 21269.5303734 +35 3.28 5360.84644195 19643.4826615 +36 3.3 4983.1184041 18150.4972204 +37 3.32 4634.01702836 16778.97618 +38 3.34 4311.21998136 15518.393672 +39 3.36 4012.60560869 14359.191159 +40 3.38 3736.23454428 13292.6835236 +41 3.4 3480.33310029 12310.9747549 +42 3.42 3243.27825585 11406.8822043 +43 3.44 3023.58408279 10573.8684961 +44 3.46 2819.88946345 9805.98028003 +45 3.48 2630.94697101 9097.79310596 +46 3.5 2455.61279669 8444.36177626 +47 3.52 2292.83761972 7841.17560602 +48 3.54 2141.65832756 7284.11808108 +49 3.56 2001.19050257 6769.43046025 +50 3.58 1870.62160083 6293.67891689 +51 3.6 1749.20475558 5853.72485855 +52 3.62 1636.25314534 5446.69810179 +53 3.64 1531.13487237 5069.97261409 +54 3.66 1433.26830277 4721.1445646 +55 3.68 1342.11782445 4398.01245332 +56 3.7 1257.18998347 4098.55911171 +57 3.72 1178.02996319 3820.93539003 +58 3.74 1104.21837425 3563.44536511 +59 3.76 1035.36832639 3324.53291993 +60 3.78 971.122756088 3102.76956138 +61 3.8 911.151986554 2896.84335615 +62 3.82 855.151498616 2705.54887715 +63 3.84 802.83989347 2527.77806329 +64 3.86 753.957029799 2362.51190574 +65 3.88 708.262319576 2208.81288195 +66 3.9 665.533168297 2065.81806693 +67 3.92 625.563546756 1932.73285812 +68 3.94 588.162682667 1808.82525631 +69 3.96 553.153861545 1693.42065104 +70 3.98 520.373327227 1585.89706361 +71 4.0 489.669273313 1485.68080556 +72 4.02 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22.38 -0.00235574158704 -0.0197892047262 +991 22.4 -0.00196048737759 -0.0197362477497 +992 22.42 -0.00156629041861 -0.0196834795391 +993 22.44 -0.00117314694319 -0.0196308992543 +994 22.46 -0.000781053201174 -0.0195785060596 +995 22.48 -0.000390005459079 -0.019526299124 +996 22.5 0.0 -0.0194742776206 +997 22.52 0.0 0.0 +998 22.54 0.0 0.0 +999 22.56 0.0 0.0 +1000 22.58 0.0 0.0 +1001 22.6 0.0 0.0 diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/calc_table.py b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/calc_table.py new file mode 100755 index 0000000000..48f199074c --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/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 = 2.6 +Rmax = 22.6 +Rc1 = 22.0 +Rc2 = 22.5 +N = 1001 + +for i in range(0,N): + r = Rmin + i*(Rmax-Rmin)/(N-1) + U_r = U(r, epsilon, sigma) + F_r = F(r, epsilon, sigma) + # Multiply U(r) & F(r) by the smoothing/switch function + U_r = U_r * S(r, Rc1, Rc2) + F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) + print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/table_int.dat b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/table_int.dat new file mode 100644 index 0000000000..d7a16e9bc3 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/moltemplate_files/version_charmm_cutoff/table_int.dat @@ -0,0 +1,1020 @@ +# Computed with "calc_table.py" +# 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) +# where here sigma = 7.5, and epsilon = 2.75/4.184 +# The interaction is truncated. See below. +# +# In this version I used the CHARMM switching function +# S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 +# with rc1=22.0 and rc2=22.5 +# 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 also probably with the later Watson JCP 2011 paper. +# (So don't use this.) + +INT +N 1001 R + +1 2.6 87251.787856 402763.664479 +2 2.62 79585.2363621 364574.203947 +3 2.64 72643.024379 330255.845328 +4 2.66 66351.9883051 299391.208536 +5 2.68 60646.8253431 271610.570248 +6 2.7 55469.1990684 246586.123584 +7 2.72 50766.9523602 224026.964698 +8 2.74 46493.4141489 203674.709811 +9 2.76 42606.7882202 185299.659567 +10 2.78 39069.6138645 168697.439095 +11 2.8 35848.2894913 153686.051901 +12 2.82 32912.6514783 140103.294183 +13 2.84 30235.6015217 127804.483324 +14 2.86 27792.7766117 116660.460548 +15 2.88 25562.2565081 106555.833042 +16 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-0.0111676702695 +996 22.5 -0.0 -0.0 +997 22.52 -0.0 -0.0 +998 22.54 -0.0 -0.0 +999 22.56 -0.0 -0.0 +1000 22.58 -0.0 -0.0 +1001 22.6 -0.0 -0.0 diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.min b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.min new file mode 100644 index 0000000000..aaf17a4563 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/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_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.npt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.npt new file mode 100644 index 0000000000..b309e3fb88 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.npt @@ -0,0 +1,56 @@ +# -------- 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 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 + +# Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon +# for the "epsilon" used by the coarse-grained lipid. +# Note: The langevin damping parameter "120" corresponds to +# the 0.12ps damping time used in Watson et. al JCP 2011. +# Note: We maintain the system system at constant (zero) tention +# using a barostat damping parameter Pdamp=1000 ("0 0 1000") + + +# optional (not sure if this helps): +# balance x uniform y uniform + + +#restart 1000000 + +run 2000000 + +write_restart system_after_npt.rst + diff --git a/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.nvt b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.nvt new file mode 100644 index 0000000000..54c14b7ce6 --- /dev/null +++ b/tools/moltemplate/examples/CG_membrane_examples/membrane_BranniganPRE2005/run.in.nvt @@ -0,0 +1,40 @@ +# -- Init Section -- + +include system.in.init + +# -- Atom Definition Section -- + +# read_data system.data #<-- commenting out +# Use the pressure-equilibrated restart file instead: +read_restart system_after_npt.rst + + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs +dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz + + +thermo_style custom step temp pe etotal vol epair ebond eangle +thermo 1000 # time interval for printing out "thermo" data + + +fix fxlan all langevin 300.0 300.0 120 48279 +fix fxnve all nve + +# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. +# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. +# Note: The langevin damping parameter "120" corresponds to +# the 0.12ps damping time used in Watson et. al JCP 2011. + +#restart 1000000 + +run 1000000 + +write_restart system_after_nvt.rst + diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT new file mode 100644 index 0000000000..c3173a1e19 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README.TXT @@ -0,0 +1,17 @@ + +This directory contains an example of a couarse-grained (vaguely protein-like) +heteropolymer consisting of 14 residues, each of which has 2 atoms +(one backbone atom, one residue atom.) + +There are two types of residues, H and P. +The R-atom for the H residue are attracted to eachother. +All other atoms are repulsive. + +Instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +step 1) +README_setup.sh + +step2) +README_run.sh diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh new file mode 100755 index 0000000000..4dd3eea8fc --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_run.sh @@ -0,0 +1,22 @@ +# This is just an example. +# +# Note: The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which +# refer to the input scripts and data files you created earlier: +# system.in.init, system.in.settings, system.data + +LAMMPS_COMMAND="lmp_ubuntu" + +# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps +# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. + +# Run lammps using the following 3 commands: + +"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) +"$LAMMPS_COMMAND" -i run.in.nvt # production run + +# Alternately, if you have MPI installed, try something like this: + +#NUMPROCS=4 +#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) +#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run + diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_setup.sh new file mode 100755 index 0000000000..acc5fbbaad --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_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/CG_misc/2bead_heteropolymer/README_visualise.txt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualise.txt new file mode 100644 index 0000000000..5d97ea56ad --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/README_visualise.txt @@ -0,0 +1,86 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/images/2bead_heteropolymer_t=0.jpg new file mode 100644 index 0000000000000000000000000000000000000000..a57d0309c344755a40ff2d1ac6b3f139e3aaeff3 GIT binary patch literal 76183 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`-@CA-' ` ... +# | | +# @R @R +# +# Suppose that the "H" and "P" molecules both use the same +# type of backbone atom ("CA"), but have their own custom "R" +# sidechain atoms with different properties: +# The "R" atoms belonging to "H" molecules are attracted to each other. +# The "R" atoms in "P" molecules are not. +# +# (Note: There is no reason the "H" and "P" molecules in this example need +# to contain the same number of atoms, or the same atom names. +# The point of this example is to illustrate how to share atom types +# and also the difference between local and global atom types.) +# +# By default, all counter variables are local. This means that whenever +# an atom type (or other counter variable) appears inside a molecule +# definition using the normal syntax "@atom:R", that atom type is a local +# property of the the "H" or "P" molecule in which it appears. +# Any properties assigned to the "R" atoms in either molecule are unique +# to that molecule. +# +# However in order to share "CA" atom types, we will override this behavior +# using the "@atom:../CA" syntax instead of "@atom:CA". This will define +# the "CA" atom in the outer (global) environment, and any properties +# (mass, radius, etc...) assigned to the "@atom:../CA" atom apply to +# "CA" atoms in both the the "H" and "P" molecules (and everywhere else). +# +# This might not be a desirable. "CA" is a popular name for carbon +# atoms in different types of molecules. We don't want to prevent other +# molecules from using this atom name. So we enclose the "CA" atom, +# (along with the definitions of the "H" and "P" molecules) within a +# namespace/environment object ("2bead"). This makes the definition +# of "H" and "P" more portable. Later on we can combine "H" and "P" +# molecules with other molecules without worrying whether they contain +# "CA" atoms with different properties. +# +# Note: In this example "2bead" is NOT a molecule. (Because it contains no +# "write("Data Atoms")" section of its own.) "2bead" is simply the +# name of an environment in which other molecules (H,P) are defined. + + + + +2bead { + + # 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" -- + units real + 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/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 + } + + + # Define H (the "hydrophobic" residue) + H { + # atom-id mol-id atom-type charge x y z + write("Data Atoms") { + $atom:CA $mol:... @atom:../CA 0.0 0.000 1.0000 0.0000000 + $atom:R $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 + } + write("Data Bonds") { + $bond:CR @bond:../sidechain $atom:CA $atom:R + } + } + + + # Define P (the "polar" residue) + P { + # atom-id mol-id atom-type charge x y z + write("Data Atoms") { + $atom:CA $mol:... @atom:../CA 0.0 0.000 1.0000 0.0000000 + $atom:R $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 + } + write("Data Bonds") { + $bond:CR @bond:../sidechain $atom:CA $atom:R + } + } + + # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) + # can be shared. The ".." in "@atom:../CA" tells moltemplate that + # atom type CA is defined in the parent's environment. (We are + # sharing the CA atom type between both the H and P residues. + # The same is true of the ".." in "@bond:../sidechain". + # + # + # Note: The "..." in "$mol:..." tells moltemplate that this molecule may + # be a part of a larger molecule, and (if so) to use the larger + # molecule's id number as it's own. + + + + # There are 3 atom types: the R sidechain (belonging to the H and P residues) + # and the CA sidechain atom (shared by both residues) + + write_once("Data Masses") { + @atom:CA 13.0 + @atom:H/R 50.0 + @atom:P/R 50.0 + } + + + # -------------------------------------------------------------------- + # -- 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 * ( (sig_ij/r)^12 - (sig_ij/r)^6 ) + # + # Hydrophobic side-chains are attractive (large epsilon parameter). + # Polar side-chains and backbone atoms are not attractive (small epsilon). + # + # i j pairstylename eps sig + # + write_once("In Settings") { + pair_coeff @atom:CA @atom:CA lj/cut 0.10 2.0 + pair_coeff @atom:H/R @atom:H/R lj/cut 2.50 3.6 + pair_coeff @atom:P/R @atom:P/R lj/cut 0.10 3.6 + } + # + # (Interactions between different atom types use "arithmetic" mixing rules.) + + + # 2-body (bonded) interactions: + # + # Ubond(r) = (k/2)*(r-0)^2 + # + # The corresponding command is: + # + # bond_coeff bondType bondstylename k r0 + # + + write_once("In Settings") { + bond_coeff @bond:sidechain harmonic 30.0 3.4 + bond_coeff @bond:backbone harmonic 30.0 3.7 + } + +} # 2bead + diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_angles.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_angles.lt new file mode 100644 index 0000000000..c378609ac3 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/2bead_angles.lt @@ -0,0 +1,61 @@ +# Although there's no need to define angular interactions (because the "H" +# and "P" molecules only contains two atoms), we define the settings for angles +# or dihedrals which might be present later when we connect multiple "H" and "P" +# molecules together to build a polymer. + +2bead { + + # OPTIONAL: Enclose these angle settings within the 2bead {...} environment. + # We do this for the same reason we enclosed "H" and "P" in "2bead". + # This does not overwrite the definition of 2bead. Here we are only + # augmenting "2bead" to include definitions of the following angles + + # 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:* + } + + # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3 + + write_once("Data Dihedrals By Type") { + @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* + @dihedral:RCCR @atom:*/R @atom:CA @atom:CA @atom:*/R @bond:* @bond:* @bond:* + } + + # 3-body interactions in this example are listed by atomType and bondType + # The atomIDs involved are determined automatically. The forumula used is: + # + # Uangle(theta) = (k/2)*(theta-theta0)^2 + # (k in kcal/mol/rad^2, theta0 in degrees) + # + # The corresponding command is: + # + # angle_coeff angleType anglestylename k theta0 + + write_once("In Settings") { + angle_coeff @angle:backbone harmonic 30.00 114 + angle_coeff @angle:sidechain harmonic 30.00 123 + } + + + # 4-body interactions in this example are listed by atomType and bondType + # The atomIDs involved are determined automatically. The forumula used is: + # + # Udihedral(phi) = K * (1 + cos(n*phi - d)) + # + # The d parameter is in degrees, K is in kcal/mol/rad^2. + # + # The corresponding command is + # dihedral_coeff dihedralType dihedralstylename K n d w + # "w" is the weight for 1-4 pair interactions, which we set to 0.0 + + write_once("In Settings") { + dihedral_coeff @dihedral:CCCC charmm -0.5 1 -180 0.0 + dihedral_coeff @dihedral:RCCR charmm -1.5 1 -180 0.0 + } # write_once("In Settings") + +} \ No newline at end of file diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh new file mode 100755 index 0000000000..7604a672c6 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/README.sh @@ -0,0 +1,20 @@ +# The version of "2bead.lt" in this directory is defines two types of +# molecules (named "2bead/H" and "2bead/P"). +# +# However, there is another version of this file which is easier to understand. +# I recommend reading that file first. +# It is located at "simplified_version_one_residue/2bead.lt". +# It defines only one type of molecule (named "2bead") +# It is much simpler. + +# ------ + +# Use these commands to generate the LAMMPS input script and data file +# (and other auxilliary files): + +# run moltemplate + +moltemplate.sh system.lt + +# This will generate various files with names ending in *.in* and *.data. + diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt new file mode 100644 index 0000000000..6c70892444 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/peptide.lt @@ -0,0 +1,51 @@ +import "2bead.lt" +import "2bead_angles.lt" + +Peptide { + + # A polymer of alternating "H" and "P" beads: + + res1 = new 2bead/P + res2 = new 2bead/P.rot(180.0, 1,0,0).move(3.2,0,0) + res3 = new 2bead/H.rot( 0.0, 1,0,0).move(6.4,0,0) + res4 = new 2bead/H.rot(180.0, 1,0,0).move(9.6,0,0) + res5 = new 2bead/H.rot( 0.0, 1,0,0).move(12.8,0,0) + res6 = new 2bead/H.rot(180.0, 1,0,0).move(16.0,0,0) + res7 = new 2bead/P.rot( 0.0, 1,0,0).move(19.2,0,0) + res8 = new 2bead/P.rot(180.0, 1,0,0).move(22.4,0,0) + res9 = new 2bead/P.rot( 0.0, 1,0,0).move(25.6,0,0) + res10 = new 2bead/H.rot(180.0, 1,0,0).move(28.8,0,0) + res11 = new 2bead/H.rot( 0.0, 1,0,0).move(32.0,0,0) + res12 = new 2bead/H.rot(180.0, 1,0,0).move(35.2,0,0) + res13 = new 2bead/P.rot( 0.0, 1,0,0).move(38.4,0,0) + res14 = new 2bead/P.rot(180.0, 1,0,0).move(41.6,0,0) + + # Now, link the residues together this way: + write("Data Bonds") { + $bond:backbone1 @bond:2bead/backbone $atom:res1/CA $atom:res2/CA + $bond:backbone2 @bond:2bead/backbone $atom:res2/CA $atom:res3/CA + $bond:backbone3 @bond:2bead/backbone $atom:res3/CA $atom:res4/CA + $bond:backbone4 @bond:2bead/backbone $atom:res4/CA $atom:res5/CA + $bond:backbone5 @bond:2bead/backbone $atom:res5/CA $atom:res6/CA + $bond:backbone6 @bond:2bead/backbone $atom:res6/CA $atom:res7/CA + $bond:backbone7 @bond:2bead/backbone $atom:res7/CA $atom:res8/CA + $bond:backbone8 @bond:2bead/backbone $atom:res8/CA $atom:res9/CA + $bond:backbone9 @bond:2bead/backbone $atom:res9/CA $atom:res10/CA + $bond:backbone10 @bond:2bead/backbone $atom:res10/CA $atom:res11/CA + $bond:backbone11 @bond:2bead/backbone $atom:res11/CA $atom:res12/CA + $bond:backbone12 @bond:2bead/backbone $atom:res12/CA $atom:res13/CA + $bond:backbone13 @bond:2bead/backbone $atom:res13/CA $atom:res14/CA + } + + create_var { $mol } # <--create a molecule ID number for this peptide + + # This causes res1,res2,res3,...,res14 to share the same molecule counter + # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks + # for a counter of that type in a parent molecule or earlier ancestor. + +} # Peptide + + + +# Angle, dihedral and improper interactions will be generated +# according to the instructions in "2bead_angles.lt" diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/simplified_version_one_residue/2bead_simple.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/simplified_version_one_residue/2bead_simple.lt new file mode 100644 index 0000000000..eea38da04a --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/simplified_version_one_residue/2bead_simple.lt @@ -0,0 +1,122 @@ +# This file contains the definition of "2-bead", a simple molecule +# containing two atoms: +# +# @R +# | +# @CA +# +# +# Later on, we may connect them together to form a polymer: +# +# +# @R @R +# | | +# _@CA_ _@CA_ +# ... -.@CA-' `-@CA-' ` ... +# | | +# @R @R +# +# THERE ARE TWO VERSIONS OF THIS FILE: +# In the simple version, shown here, there is only one type of side-chain "R". +# More complex examples have multiple types of molecules +# each with different side-chain properties. + +2bead { + + # atom-id mol-id atom-type charge x y z + + write("Data Atoms") { + $atom:CA $mol:... @atom:CA 0.0 0.000 0.0000 0.0000000 + $atom:R $mol:... @atom:R 0.0 0.000 3.4000 0.0000000 + } + + write_once("Data Masses") { + @atom:C 14.0 + @atom:R 50.0 + } + + write("Data Bonds") { + $bond:CR @bond:sidechain $atom:CA $atom:R + } + + 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:* + } + + write_once("Data Dihedrals By Type") { + @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* + @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:* + } + + + write_once("In Settings") { + # 2-body (bonded) interaction parameters are listed by bondType: + # + # Ubond(r) = (k/2)*(r-0)^2 + # + # The corresponding command is: + # + # bond_coeff bondType harmonic k r0 + # + bond_coeff @bond:sidechain harmonic 30.0 3.4 + bond_coeff @bond:backbone harmonic 30.0 3.7 + + # 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 + # + # The corresponding command is: + # + # angle_coeff angleType harmonic k theta0 + # (The theta0 parameter is in degrees, k is in kcal/mol/rad^2) + + angle_coeff @angle:backbone harmonic 30.0 104 + angle_coeff @angle:sidechain harmonic 30.0 127 + + + # 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 corresponding command is + # dihedral_coeff dihedralType charmm K d w + # + # The d parameter is in degrees, K is in kcal/mol/rad^2. + # "w" is the weight for 1-4 pair interactions, which we set to 0.0. + # This should turn off pairwise interactions between 1-4 bonded atoms + # which are also involved in any of the dihedral interactions below: + # + dihedral_coeff @dihedral:CCCC charmm -0.5 1 180 0.0 + dihedral_coeff @dihedral:RCCR charmm -1.5 1 -90 0.0 + + + # 2-body (non-bonded) interactions are listed by atom type: + + # interaction between atoms of the same type: + # epsilon signma + pair_coeff @atom:CA @atom:CA lj/charmm/coul/charmm 0.010 2.0 + pair_coeff @atom:R @atom:R lj/charmm/coul/charmm 2.50 3.6 + # + # interactions between different atom types use arithmetic mixing rules + + } # write_once("In Settings") + + + write_once("In Init") { + # -- Default styles for "2bead" -- + 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 + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 0.0 + } +} # 2bead + diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt new file mode 100644 index 0000000000..567ec3ae5d --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/moltemplate_files/system.lt @@ -0,0 +1,25 @@ +import "peptide.lt" + + +# Specify the periodic boundary conditions: +write_once("Data Boundary") { + 0 180.0 xlo xhi + 0 180.0 ylo yhi + 0 180.0 zlo zhi +} + +# Create 27 peptides in a rectangular grid +peptides = new Peptide [3].move(0, 0, 60.0) + [3].move(0, 60.0, 0) + [3].move(60.0, 0, 0) + +# Now (for fun) shift some of the peptides +# in the x direction by a distance of 25.0 +# Suppose we want to move the middle slice +# (which has constant Z). We do that this way: +peptides[1][*][*].move(25,0,0) +# more examples: +peptides[*][1][*].move(0,0,25) +peptides[*][*][1].move(0,25,0) + + diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.min b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.min new file mode 100644 index 0000000000..351da8231e --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/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 2500 traj_min.lammpstrj id mol type x y z ix iy iz + +minimize 1.0e-5 1.0e-7 500 2000 + +write_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt new file mode 100644 index 0000000000..eb864e049e --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/2bead_heteropolymer/run.in.nvt @@ -0,0 +1,38 @@ +# -- Init Section -- + +include system.in.init + +# -- Atom Definition Section -- + +# I you want to be careful, you can minimize the system first. (Try using +# "run.in.min" and uncomment the read_restart command in this file below.) +# read_restart system_after_min.rst + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 2.0 +dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz + +# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". +# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) + +fix fxlan all langevin 300.0 300.0 5000.0 48279 +fix fxnve all nve + + +thermo_style custom step temp pe etotal press vol epair ebond eangle edihed +thermo 2500 # time interval for printing out "thermo" data + +restart 1000000 restart_nvt + +run 1000000 + +write_restart system_after_nvt.rst + diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT new file mode 100644 index 0000000000..1a077178e3 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README.TXT @@ -0,0 +1,36 @@ +This is a very crude attempt to create a polymer melt +consisting of 150 copies of the same polymer. + +THE FORCE FIELD PARAMETERS AND CONFORMATION FOR THIS SYSTEM ARE COMPLETELY WRONG + +The purpose of this example is to demonstrate one way to create a +large number of randomly generated polymers, and to use +an NPT simulation to pack them all into a small box. +(Smaller than their initial outstretched length.) + +Each polymer is a random heteropolymer of length 200 monomers. +This polymer is a polymoer of PVDF and PCTFE monomers +selected randomly in a 1:3 ratio. +Again, this is not a realistic simulation of PVDV or PCTFE polymers, + +Furthermore, even after the simulation is done, the arrangement of the +polymers in the box is not characteristic of a truly random polymer melt. + + +---- A note on size --- + +This is a large system with nearly 200000 atoms. +It takes several minutes to compile this example +and (currently requiring at least 4.0 Gb of memory). +(I'm working on reducing that requirement. -Andrew 2012-9-12) + +----------------------- + +Instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +step 1) +README_setup.sh + +step2) +README_run.sh diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh new file mode 100755 index 0000000000..e8e13dec72 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_run.sh @@ -0,0 +1,19 @@ +# This is just an example. +# +# Note: The "run.in.nvt" file is a LAMMPS input script which attempts to read +# the input scripts and data files you created with 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.nvt + +# Alternately, if you have MPI installed, try something like this: + +#NUMPROCS=4 +#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt diff --git a/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_setup.sh new file mode 100755 index 0000000000..acc5fbbaad --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/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/CG_misc/random_heteropolymer/README_visualise.txt b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualise.txt new file mode 100644 index 0000000000..019afc1444 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/random_heteropolymer/README_visualise.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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zwy2w+8x(VDIxLVr*e2}pk$KZg$A8-)b$c?eKTO2TvbQhSwQ!pxJLj7j>tE!(%o5GXf@dTk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_misc/translocation/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_misc/translocation/images/for_visualization/psf_file_created_by_topotools/system.psf new file mode 100644 index 0000000000..74e373532c --- /dev/null +++ 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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 + } + + # bond-type k r0 + + write_once("Data Bond Coeffs") { + @bond:sidechain 30.0 1.2 + @bond:bb 30.0 2.0 # "bb" shorthand for "backbone" + } + + # Although there's no need to define angular interactions (because this + # "molecule" only contains two atoms), we define the settings for angles + # or dihedrals which might be present later when we build a polymer. + + # angle-type k theta0 + + write_once("Data Angle Coeffs") { + @angle:backbone 50.00 160 + @angle:sidechain 50.00 120 + @angle:RCR 50.00 120 + } + + # dihedral-type K1 K2 K3 K4 + + write_once("Data Dihedral Coeffs") { + @dihedral:backbn 1.411036 -0.271016 3.145034 0.0 + } + + # 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:* + } + + # 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:* + } + +} # Monomer + + + + + + +# ------------------------------------------------------------------------- +# Heteropolymers: +# +# There is a similar example for heteropolymers which is distributed online +# bundled with the moltemplate software. It is named "2bead_heteropolymer", +# and it demonstrates how to share backbone (CA) atoms, bonds and angles +# (so that you don't have to define them seperately for each type of monomer). +# ------------------------------------------------------------------------- + diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt new file mode 100644 index 0000000000..d7ab89dc36 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/polymer.lt @@ -0,0 +1,35 @@ +import "monomer.lt" + +Polymer { + + # Make a chain of monomers + monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0) + + + # Now, link the monomers together this way: + write("Data Bonds") { + $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA + $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA + $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA + $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA + $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA + $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA + $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA + $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA + $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA + $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA + $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA + } + + create_var { $mol } # Create a molecule ID number for this polymer + + # This causes monomer[0], monomer[1], ... to share the same molecule counter + # because in the 2bead.lt file, the "..." in "$mol:..." preferentially looks + # for a counter of that type in a parent molecule or earlier ancestor. + +} # Polymer + + + +# Angle, dihedral and improper interactions will be generated +# automatically according to the instructions in "monomer.lt" diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent.lt new file mode 100644 index 0000000000..1073a58a14 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/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/CG_misc/translocation/moltemplate_files/solvent_single.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/solvent_single.lt new file mode 100644 index 0000000000..8057e3c6fc --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/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/CG_misc/translocation/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt new file mode 100644 index 0000000000..41cc81900c --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/system.lt @@ -0,0 +1,53 @@ + +# LAMMPS supports a large number of force-field styles. We must select +# which ones we need. This information belongs in the "In Init" section (and +# (you can specify it anywhere in your LT files, multiple times if you like). +# If different molecules use different force-field styles, you can use hybrid +# styles. (In this example the molecules share the same pair_style.) + +write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + pair_style lj/cut 9.0 + # If you have charged molecules immersed in a salty implicit + # solvent, you might try something like this this instead: + # pair_style lj/cut/coul/debye 0.1 9.0 + pair_modify mix arithmetic + dielectric 80.0 + special_bonds lj 0.0 0.0 0.0 +} + + +write_once("Data Boundary") { + 0.0 36.0 xlo xhi + 0.0 36.0 ylo yhi + 0.0 36.0 zlo zhi +} + + +import "solvent.lt" + +import "walls.lt" + +import "polymer.lt" + +polymer = new Polymer +polymer.rot(-90.0, 0,0,1) # rotate it -90 degrees around the Y axis +polymer.move(19.5,22.5,16.5) # move it near the openning of the hole + + + +####################### Notes: ######################### +# +# In this example we deleted solvent and wall molecule objects. +# You can also delete 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 bonded interactions. Delete them too. +# Note: In both cases the two molecule fragments will keep the same mol counter. diff --git a/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/wall_single.lt new file mode 100644 index 0000000000..79275a06b4 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/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/CG_misc/translocation/moltemplate_files/walls.lt b/tools/moltemplate/examples/CG_misc/translocation/moltemplate_files/walls.lt new file mode 100644 index 0000000000..dcccac941e --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/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/CG_misc/translocation/run.in.npt b/tools/moltemplate/examples/CG_misc/translocation/run.in.npt new file mode 100644 index 0000000000..4a0f756a15 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/translocation/run.in.npt @@ -0,0 +1,61 @@ +# -- Init Section -- + +include system.in.init + +# -- Atom Definition Section -- + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 1.0 +dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz + +thermo_style custom step temp pe etotal press vol epair ebond eangle edihed +thermo 500 # time interval for printing out "thermo" data + + +velocity groupB zero angular +velocity groupB zero linear +# (I'm not sure if the two lines above are necessary, but they don't hurt.) + +# This next line is somewhat controversial. Feel free to delete this next line + +fix Ffreezestuff groupB rigid single force * off off off torque * off off off + +#(Neither Trung or Steve Plimpton use fix rigid for immobilizing objects, but +# I noticed that at NPT, it does a better job of maintaining the correct volume) + +# IMPORTANT for NPT: You must use "neigh_modify" to turn off calculation of the +# forces between immobilized atoms. +neigh_modify exclude group groupB groupB + + +# ------------------- NPT ----------------------- + +# 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 +compute pressMobile all pressure tempMobile + +thermo_style custom step c_tempMobile c_pressMobile temp press vol + +# Set temp=300K, pressure=500bar, and equilibrate volume only in the z direction + +fix fMoveStuff mobile npt temp 300 300 100 z 500 500 1000.0 dilate mobile + +fix_modify fMoveStuff temp tempMobile + +run 60000 + +write_restart system_after_npt.rst diff --git a/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt b/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt new file mode 100644 index 0000000000..8ef52b1ed9 --- /dev/null +++ b/tools/moltemplate/examples/CG_misc/translocation/run.in.nvt @@ -0,0 +1,44 @@ +# -- Init Section -- + +include system.in.init + +# -- Atom Definition Section -- + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 1.0 +dump 1 all custom 100 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 100 # 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 +compute pressMobile all pressure tempMobile + +# Integrate the equations of motion: +fix fMoveStuff mobile nvt temp 300.0 300.0 100.0 +fix_modify fMoveStuff temp tempMobile + + +run 200000 + +write_restart system_after_nvt.rst + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/README.TXT new file mode 100644 index 0000000000..31abcd66ef --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/README.TXT @@ -0,0 +1,33 @@ +# This directory contains examples of how to run a short simulation of a +# coarse-grained protein-like polymer, folding in the presence and absence of +# a chaperone (modeled as an attractive or repulsie spherical shell). +# +# The protein models and the chaperone models are described and used here: +# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) +# (http://www.pnas.org/content/101/36/13192) +# ...and also here: +# AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006) +# +# (In the "frustrated+minichaperone" directory, the protein is +# placed outside the chaperone sphere, as opposed to inside.) +# +# -------- REQUIREMENTS: --------- +# 1) These examples require the "USER-MISC" package. (Use "make yes-USER-MISC") +# http://lammps.sandia.gov/doc/Section_start.html#start_3 +# 2) They also may require additional features and bug fixes for LAMMPS. +# be sure to download and copy the "additional_lammps_code" from +# http://moltemplate.org (upper-left corner menu) +# 3) Unpack it +# 4) copy the .cpp and .h files to the src folding of your lammps installation. +# 5) Compile LAMMPS. +# + +------------- +Instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files in each directory. + +step 1) +README_setup.sh + +step2) +README_run.sh diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT new file mode 100644 index 0000000000..a52f73ff7b --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README.TXT @@ -0,0 +1,32 @@ +# This directory demonstrates how to run a long simulation of +# the "frustrated" coarse-grained protein confined in a frustrated +# coarse-grained chaperonin (R=6, h=0.475) as described in: +# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) +# (http://www.pnas.org/content/101/36/13192) +# +# Note: If you want to use a "hydrophilic" chaperone (with h=0.0 +# instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475" +# (at the end of "system.lt") with "CHAP_INTERIOR_H0" +# +# Because this process takes a long time (even with the help of the chaperone) +# I save the data relatively infrequently. +# +# -------- REQUIREMENTS: --------- +# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC") +# http://lammps.sandia.gov/doc/Section_start.html#start_3 +# 2) It also may require additional features and bug fixes for LAMMPS. +# be sure to download and copy the "additional_lammps_code" from +# http://moltemplate.org (upper-left corner menu) +# 3) Unpack it +# 4) copy the .cpp and .h files to the src folding of your lammps installation. +# 5) Compile LAMMPS. + +------------- +Instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +step 1) +README_setup.sh + +step2) +README_run.sh diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_run.sh new file mode 100755 index 0000000000..45bd2d451d --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+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/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_setup.sh new file mode 100755 index 0000000000..f2462426f1 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+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-dihdedrals system.lt + + # This will generate various files with names ending in *.in* and *.data. + # These files are the input files directly read by LAMMPS. Move them to + # the parent directory (or wherever you plan to run the simulation). + + mv -f system.in* system.data ../ + cp -r table*.dat ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualise.txt new file mode 100644 index 0000000000..019afc1444 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/README_visualise.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/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf new file mode 100644 index 0000000000..9e34246f8e --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf @@ -0,0 +1,86 @@ +PSF + + 1 !NTITLE + REMARKS VMD generated structure x-plor psf file + + 28 !NATOM + 1 1 2 2 0.000000 1.0000 0 + 2 1 1 1 0.000000 1.0000 0 + 3 1 2 2 0.000000 1.0000 0 + 4 1 1 1 0.000000 1.0000 0 + 5 1 2 2 0.000000 1.0000 0 + 6 1 1 1 0.000000 1.0000 0 + 7 1 3 3 0.000000 1.0000 0 + 8 1 3 3 0.000000 1.0000 0 + 9 1 1 1 0.000000 1.0000 0 + 10 1 2 2 0.000000 1.0000 0 + 11 1 1 1 0.000000 1.0000 0 + 12 1 2 2 0.000000 1.0000 0 + 13 1 1 1 0.000000 1.0000 0 + 14 1 2 2 0.000000 1.0000 0 + 15 1 3 3 0.000000 1.0000 0 + 16 1 3 3 0.000000 1.0000 0 + 17 1 3 3 0.000000 1.0000 0 + 18 1 1 1 0.000000 1.0000 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zhzs-$%U1UgKeNEzd@cw+X-jjy^qo1xUkEVu;izJTphKH`rKj3)eWx=UkkF&I*I?w;M z=wACR?x{L|;i|Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/images/for_visualization/psf_file_created_by_topotools/system.psf 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13192-13197, (2004) +# (http://www.pnas.org/content/101/36/13192) + + +1beadFrustrated { + + # There are 3 atom types (referred to above as B, L, and N) + # Define their masses: + + write_once("Data Masses") { + @atom:B 1.0 + @atom:L 1.0 + @atom:N 1.0 + } + + # AtomID MoleculeID AtomType Charge X Y Z + + write('Data Atoms') { + $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 + $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 + $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 + $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 + $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 + $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 + $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 + $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 + $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 + $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 + $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 + $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 + $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 + $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 + $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 + $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 + $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 + $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 + $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 + $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 + $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 + $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 + $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 + $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 + $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 + $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 + $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 + } + + # bond-ID bond-Type atom-ID atom-ID + + write('Data Bonds') { + $bond:b1 @bond:backbone $atom:a1 $atom:a2 + $bond:b2 @bond:backbone $atom:a2 $atom:a3 + $bond:b3 @bond:backbone $atom:a3 $atom:a4 + $bond:b4 @bond:backbone $atom:a4 $atom:a5 + $bond:b5 @bond:backbone $atom:a5 $atom:a6 + $bond:b6 @bond:backbone $atom:a6 $atom:a7 + $bond:b7 @bond:backbone $atom:a7 $atom:a8 + $bond:b8 @bond:backbone $atom:a8 $atom:a9 + $bond:b9 @bond:backbone $atom:a9 $atom:a10 + $bond:b10 @bond:backbone $atom:a10 $atom:a11 + $bond:b11 @bond:backbone $atom:a11 $atom:a12 + $bond:b12 @bond:backbone $atom:a12 $atom:a13 + $bond:b13 @bond:backbone $atom:a13 $atom:a14 + $bond:b14 @bond:backbone $atom:a14 $atom:a15 + $bond:b15 @bond:backbone $atom:a15 $atom:a16 + $bond:b16 @bond:backbone $atom:a16 $atom:a17 + $bond:b17 @bond:backbone $atom:a17 $atom:a18 + $bond:b18 @bond:backbone $atom:a18 $atom:a19 + $bond:b19 @bond:backbone $atom:a19 $atom:a20 + $bond:b20 @bond:backbone $atom:a20 $atom:a21 + $bond:b21 @bond:backbone $atom:a21 $atom:a22 + $bond:b22 @bond:backbone $atom:a22 $atom:a23 + $bond:b23 @bond:backbone $atom:a23 $atom:a24 + $bond:b24 @bond:backbone $atom:a24 $atom:a25 + $bond:b25 @bond:backbone $atom:a25 $atom:a26 + $bond:b26 @bond:backbone $atom:a26 $atom:a27 + } + + # (3-body) Angles are specified below + + # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. + # (These interactions are not determined by atom type.) + + # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID + + write('Data Dihedrals') { + + $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 + $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 + $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 + $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 + + # Dihedral angle forces in the turn regions were switched off + # (in this model) so just I comment them out (and \ the variable names). + # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 + # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 + # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 + + $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 + $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 + $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 + $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 + $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 + + # Dihedral angle forces in the turn regions were switched off + # (in this model) so just I comment them out (and \ the variable names). + # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 + # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 + + $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 + $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 + $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 + $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 + $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 + $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 + $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 + $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 + $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 + $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 + } + + # All consecutively bonded triplets of atoms same 3-body bond-angle + # interaction parameters. Of coarse, we could specify them all explicitly + # (as we did for the dihedrals above), but I wanted to show how to specify + # angles by atom type instead. (You can do this for dihedrals & impropers + # also.) + + # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type + + write_once('Data Angles By Type') { + @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* + } + + # (The "*" is a wildcard character. I use "*" to denote any atom-type or + # bond-type which is defined within the current namespace: 1beadFrustrated) + + + # 2-body (non-bonded) interactions: + # + # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) + # + # i j pairstylename eps sig K L + # + write_once("In Settings") { + pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 + pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 + pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 + pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 + pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 + pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 + } + + + # 2-body (bonded) interactions: + # + # Ubond(r) = (k/2)*(r-0)^2 + # + # The corresponding command is: + # + # bond-Type bondstylename k r0 + + write_once("In Settings") { + bond_coeff @bond:backbone harmonic 100.0 1.0 + } + + # 3-body interactions in this example are listed by atomType and bondType + # The atomIDs involved are determined automatically. The forumula used is: + # + # Uangle(theta) = (k/2)*(theta-theta0)^2 + # (k in kcal/mol/rad^2, theta0 in degrees) + # + # angle-Type anglestylename k theta0 + + write_once("In Settings") { + angle_coeff @angle:backbone harmonic 13.3333333333 105.0 + } + + + # We use tabular dihedral potentials to implement the dihedral forces. + # (Actually there is a way to use Fourier series, using multiple charmm + # style dihedral interactions, but it's slower and messier.) + + write_once("In Settings") { + # style file keyword + dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA + dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA + # No need to specify dihedral interactions in the turn regions. (none exist) + } + + write_once("In Settings") { + # Optional: define the atoms in the "proteins" group + group proteins type @atom:B + group proteins type @atom:L + group proteins type @atom:N + } + + # LAMMPS has many available force field styles (and atom styles). + # Here, we pick the ones which work well for this molecular model: + + write_once("In Init") { + # --- Default options for the "1BeadFrustrated" protein model --- + # --- (These can be overridden later.) --- + units lj + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid table spline 360 + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) + } + +} # 1beadFrustrated + + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_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/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_chaperone_table.py new file mode 100755 index 0000000000..9b86809cc3 --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables/calc_dihedral_table.py new file mode 100755 index 0000000000..34c66418a8 --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/minichaperone.lt new file mode 100644 index 0000000000..1d37823b7a --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles new file mode 100644 index 0000000000..7f95d73614 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles @@ -0,0 +1,200 @@ +1 1 13 14 15 +2 1 40 41 42 +3 1 67 68 69 +4 1 94 95 96 +5 1 121 122 123 +6 1 148 149 150 +7 1 175 176 177 +8 1 202 203 204 +9 1 7 8 9 +10 1 6 7 8 +11 1 16 17 18 +12 1 34 35 36 +13 1 33 34 35 +14 1 43 44 45 +15 1 61 62 63 +16 1 60 61 62 +17 1 70 71 72 +18 1 88 89 90 +19 1 87 88 89 +20 1 97 98 99 +21 1 115 116 117 +22 1 114 115 116 +23 1 124 125 126 +24 1 142 143 144 +25 1 141 142 143 +26 1 151 152 153 +27 1 169 170 171 +28 1 168 169 170 +29 1 178 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a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type new file mode 100644 index 0000000000..6da6450d54 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type @@ -0,0 +1 @@ + 1 @/atom:1beadFrustrated/* @/atom:1beadFrustrated/* @/atom:1beadFrustrated/* @/bond:1beadFrustrated/* @/bond:1beadFrustrated/* diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Angles By Type.template new file mode 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a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms new file mode 100644 index 0000000000..4931bed87d --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Atoms @@ -0,0 +1,224 @@ +1 1 2 0.0 17.6 21.7 20.0 +2 1 1 0.0 18.2 21.7 20.8 +3 1 2 0.0 18.8 22.5 20.8 +4 1 1 0.0 19.4 22.5 20.0 +5 1 2 0.0 20.0 21.7 20.0 +6 1 1 0.0 20.6 21.7 20.8 +7 1 3 0.0 21.2 22.5 20.8 +8 1 3 0.0 21.8 22.5 20.0 +9 1 1 0.0 22.4 21.7 20.0 +10 1 2 0.0 23.0 21.7 19.2 +11 1 1 0.0 23.0 20.7 19.2 +12 1 2 0.0 23.0 20.1 20.0 +13 1 1 0.0 23.8 19.5 20.0 +14 1 2 0.0 23.8 18.9 19.2 +15 1 3 0.0 23.0 18.3 19.2 +16 1 3 0.0 23.0 18.3 20.2 +17 1 3 0.0 22.4 17.5 20.2 +18 1 1 0.0 21.8 17.5 19.4 +19 1 1 0.0 21.2 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$/atom:proteins[1][1][1]/a20 $/atom:proteins[1][1][1]/a21 + $/dihedral:proteins[1][1][1]/d19 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a19 $/atom:proteins[1][1][1]/a20 $/atom:proteins[1][1][1]/a21 $/atom:proteins[1][1][1]/a22 + $/dihedral:proteins[1][1][1]/d20 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a20 $/atom:proteins[1][1][1]/a21 $/atom:proteins[1][1][1]/a22 $/atom:proteins[1][1][1]/a23 + $/dihedral:proteins[1][1][1]/d21 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a21 $/atom:proteins[1][1][1]/a22 $/atom:proteins[1][1][1]/a23 $/atom:proteins[1][1][1]/a24 + $/dihedral:proteins[1][1][1]/d22 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a22 $/atom:proteins[1][1][1]/a23 $/atom:proteins[1][1][1]/a24 $/atom:proteins[1][1][1]/a25 + $/dihedral:proteins[1][1][1]/d23 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a23 $/atom:proteins[1][1][1]/a24 $/atom:proteins[1][1][1]/a25 $/atom:proteins[1][1][1]/a26 + $/dihedral:proteins[1][1][1]/d24 @/dihedral:1beadFrustrated/alpha $/atom:proteins[1][1][1]/a24 $/atom:proteins[1][1][1]/a25 $/atom:proteins[1][1][1]/a26 $/atom:proteins[1][1][1]/a27 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses new file mode 100644 index 0000000000..6d05b1617f --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses @@ -0,0 +1,4 @@ + 1 1.0 + 2 1.0 + 3 1.0 + 4 100.0 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses.template new file mode 100644 index 0000000000..b9b23fd560 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/Data Masses.template @@ -0,0 +1,4 @@ + @/atom:1beadFrustrated/B 1.0 + @/atom:1beadFrustrated/L 1.0 + @/atom:1beadFrustrated/N 1.0 + @/atom:Minichaperone/C 100.0 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init new file mode 100644 index 0000000000..1a2282f0a1 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init @@ -0,0 +1,21 @@ + # --- 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) + units lj + atom_style full + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0 + units lj + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid table spline 360 + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981 + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init.template new file mode 100644 index 0000000000..1a2282f0a1 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Init.template @@ -0,0 +1,21 @@ + # --- 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) + units lj + atom_style full + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0 + units lj + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid table spline 360 + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981 + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings new file mode 100644 index 0000000000..a3d5ac7c70 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings @@ -0,0 +1,30 @@ + pair_coeff 1 1 lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 + pair_coeff 1 2 lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 + pair_coeff 1 3 lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 + pair_coeff 2 2 lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 + pair_coeff 2 3 lj/charmm/coul/charmm/inter 0.25 1.0 1 0 + pair_coeff 3 3 lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 + bond_coeff 1 harmonic 100.0 1.0 + angle_coeff 1 harmonic 13.3333333333 105.0 + # style file keyword + dihedral_coeff 2 table table_dihedral_frustrated.dat FRUSTRATED_ALPHA + dihedral_coeff 1 table table_dihedral_frustrated.dat FRUSTRATED_BETA + # No need to specify dihedral interactions in the turn regions. (none exist) + # Optional: define the atoms in the "proteins" group + group proteins type 1 + group proteins type 2 + group proteins type 3 + # 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 4 4 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 4 + pair_coeff 4 1 table table_minichaperone_h=0.6.dat CH_H0.6 + pair_coeff 4 2 table table_minichaperone_h=0.dat CH_H0 + pair_coeff 4 3 table table_minichaperone_h=0.dat CH_H0 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings.template b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings.template new file mode 100644 index 0000000000..38a0070ac9 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/In Settings.template @@ -0,0 +1,30 @@ + pair_coeff @/atom:1beadFrustrated/B @/atom:1beadFrustrated/B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 + pair_coeff @/atom:1beadFrustrated/B @/atom:1beadFrustrated/L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 + pair_coeff @/atom:1beadFrustrated/B @/atom:1beadFrustrated/N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 + pair_coeff @/atom:1beadFrustrated/L @/atom:1beadFrustrated/L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 + pair_coeff @/atom:1beadFrustrated/L @/atom:1beadFrustrated/N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 + pair_coeff @/atom:1beadFrustrated/N @/atom:1beadFrustrated/N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 + bond_coeff @/bond:1beadFrustrated/backbone harmonic 100.0 1.0 + angle_coeff @/angle:1beadFrustrated/backbone harmonic 13.3333333333 105.0 + # style file keyword + dihedral_coeff @/dihedral:1beadFrustrated/alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA + dihedral_coeff @/dihedral:1beadFrustrated/beta table table_dihedral_frustrated.dat FRUSTRATED_BETA + # No need to specify dihedral interactions in the turn regions. (none exist) + # Optional: define the atoms in the "proteins" group + group proteins type @/atom:1beadFrustrated/B + group proteins type @/atom:1beadFrustrated/L + group proteins type @/atom:1beadFrustrated/N + # 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:Minichaperone/C @/atom:Minichaperone/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:Minichaperone/C + 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 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/ttree_assignments.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/ttree_assignments.txt new file mode 100644 index 0000000000..e28394ee6b --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/output_ttree/ttree_assignments.txt @@ -0,0 +1,808 @@ +@/atom:Minichaperone/C 4 +@/atom:1beadFrustrated/B 1 +@/atom:1beadFrustrated/L 2 +@/atom:1beadFrustrated/N 3 +@/angle:1beadFrustrated/backbone 1 +@/bond:1beadFrustrated/backbone 1 +@/dihedral:1beadFrustrated/alpha 2 +@/dihedral:1beadFrustrated/beta 1 +$/atom:proteins[0][0][0]/a1 1 +$/atom:proteins[0][0][0]/a2 2 +$/atom:proteins[0][0][0]/a3 3 +$/atom:proteins[0][0][0]/a4 4 +$/atom:proteins[0][0][0]/a5 5 +$/atom:proteins[0][0][0]/a6 6 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201 202 203 204 +143 2 204 205 206 207 +144 2 205 206 207 208 +145 2 206 207 208 209 +146 2 207 208 209 210 +147 2 208 209 210 211 +148 2 209 210 211 212 +149 2 210 211 212 213 +150 2 211 212 213 214 +151 2 212 213 214 215 +152 2 213 214 215 216 + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in new file mode 100644 index 0000000000..3bc8ede7b5 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in @@ -0,0 +1,41 @@ + + +# ----------------- Init Section ----------------- + +include "system.in.init" + + +# ----------------- Atom Definition Section ----------------- + +read_data "system.data" + +# ----------------- Settings Section ----------------- + +include "system.in.settings" + + +# ----------------- Run Section ----------------- + +# The lines above define the system you want to simulate. +# What you do next is up to you. +# Typically a user would minimize and equilibrate +# the system using commands similar to the following: +# ---- examples ---- +# +# -- minimize -- +# minimize 1.0e-5 1.0e-7 1000 10000 +# (Note: Some fixes, for example "shake", interfere with the minimize command, +# You can use the "unfix" command to disable them before minimization.) +# -- declare time step for normal MD -- +# timestep 1.0 +# -- run at constant pressure (Nose-Hoover)-- +# fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 +# -- ALTERNATELY, run at constant volume (Nose-Hoover) -- +# fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 +# -- ALTERNATELY, run at constant volume using Langevin dynamics. -- +# -- (This is good for sparse CG polymers in implicit solvent.) -- +fix fxlan all langevin 300.0 300.0 5000 48279 +# -- Now, finally run the simulation -- +# run 50000 +# ---- (end of examples) ---- + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.init b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.init new file mode 100644 index 0000000000..1a2282f0a1 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.init @@ -0,0 +1,21 @@ + # --- 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) + units lj + atom_style full + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0 + units lj + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid table spline 360 + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981 + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.settings b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.settings new file mode 100644 index 0000000000..aaa365fa57 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.in.settings @@ -0,0 +1,30 @@ + pair_coeff 1 1 lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 + pair_coeff 1 2 lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 + pair_coeff 1 3 lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 + pair_coeff 2 2 lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 + pair_coeff 2 3 lj/charmm/coul/charmm/inter 0.25 1.0 1 0 + pair_coeff 3 3 lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 + bond_coeff 1 harmonic 100.0 1.0 + angle_coeff 1 harmonic 13.3333333333 105.0 + # style file keyword + dihedral_coeff 2 table table_dihedral_frustrated.dat FRUSTRATED_ALPHA + dihedral_coeff 1 table table_dihedral_frustrated.dat FRUSTRATED_BETA + # No need to specify dihedral interactions in the turn regions. (none exist) + # Optional: define the atoms in the "proteins" group + group proteins type 1 + group proteins type 2 + group proteins type 3 + # 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 4 4 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 4 +pair_coeff 1 4 table table_minichaperone_h=0.6.dat CH_H0.6 +pair_coeff 2 4 table table_minichaperone_h=0.dat CH_H0 +pair_coeff 3 4 table table_minichaperone_h=0.dat CH_H0 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/system.lt new file mode 100644 index 0000000000..8f8c37d08b --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_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/CG_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 0.0782867227197 +20 19.0 -4.26439612115 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-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 -3.00537575069 0.0755567150326 +8 7.0 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a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.6.dat b/tools/moltemplate/examples/CG_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/CG_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 3.66 115.071648949 1922.94202847 +114 3.665 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-3.09346599767e-05 -0.00207982254527 +979 7.99 -2.05648617073e-05 -0.00206810960966 +980 7.995 -1.0253435891e-05 -0.00205647346771 +981 8.0 0.0 0.0 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/table_minichaperone_h=0.dat b/tools/moltemplate/examples/CG_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/CG_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 2856.60118023 +110 3.645 165.984079802 2618.93405823 +111 3.65 153.438619766 2402.63212994 +112 3.655 141.925598023 2205.6335579 +113 3.66 131.353204775 2026.08892777 +114 3.665 121.638395266 1862.33799643 +115 3.67 112.705996374 1712.88913275 +116 3.675 104.487909965 1576.40112248 +117 3.68 96.9224019089 1451.66705065 +118 3.685 89.9534670245 1337.6000114 +119 3.69 83.5302613658 1233.22042683 +120 3.695 77.6065942935 1137.6447839 +121 3.7 72.1404736708 1050.07562216 +122 3.705 67.0936983024 969.792625804 +123 3.71 62.431492423 896.144691745 +124 3.715 58.1221776441 828.54286083 +125 3.72 54.1368782948 766.454013201 +126 3.725 50.4492565603 709.395240693 +127 3.73 47.0352742263 656.928819585 +128 3.735 43.8729782026 608.65771617 +129 3.74 40.9423073113 564.221565572 +130 3.745 38.2249181088 523.293071279 +131 3.75 35.7040277571 485.57477893 +132 3.755 33.3642721761 450.796183363 +133 3.76 31.1915779041 418.711132572 +134 3.765 29.1730462649 389.095496464 +135 3.77 27.296848588 361.745071901 +136 3.775 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b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.min new file mode 100644 index 0000000000..e2d4a5cce4 --- /dev/null +++ b/tools/moltemplate/examples/CG_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_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated+minichaperone/run.in.nvt new file mode 100644 index 0000000000..523a16575a --- /dev/null +++ b/tools/moltemplate/examples/CG_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 read_restart command in this file below.) +# read_restart system_after_min.rst + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 0.025 +dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz + +# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". +# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) + +fix fxlan all langevin 0.25 0.25 1.0 48279 +fix fxnve all nve + +# Notes: +# The temperature is in reduced units and is set to 0.25 +# which is the folding temperature for the frustrated protein +# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, +# as it was in the paper. (Hopefully folding times should be similar.) +# (See http://lammps.sandia.gov/doc/fix_langevin.html) + + +thermo_style custom step temp pe etotal press vol epair ebond eangle edihed +thermo_modify norm no #(report total energy not energy / num_atoms) +thermo 5000 #(time interval for printing out "thermo" data) + +#restart 100000000 restart_nvt + +run 1000000000 + +write_restart system_after_nvt.rst + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README.TXT new file mode 100644 index 0000000000..77af3de15a --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_run.sh new file mode 100755 index 0000000000..99338c7708 --- /dev/null +++ b/tools/moltemplate/examples/CG_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_ubuntu" + +# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps +# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. + +# Run lammps using the following 3 commands: + +"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) +"$LAMMPS_COMMAND" -i run_short_sim.in.nvt # production run + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_setup.sh new file mode 100755 index 0000000000..f2462426f1 --- /dev/null +++ b/tools/moltemplate/examples/CG_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-dihdedrals system.lt + + # This will generate various files with names ending in *.in* and *.data. + # These files are the input files directly read by LAMMPS. Move them to + # the parent directory (or wherever you plan to run the simulation). + + mv -f system.in* system.data ../ + cp -r table*.dat ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_visualise.txt new file mode 100644 index 0000000000..019afc1444 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/README_visualise.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/CG_protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf new file mode 100644 index 0000000000..c7f8572b29 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/images/for_visualization/psf_file_created_by_topotools/system.psf @@ -0,0 +1,85 @@ +PSF + + 1 !NTITLE + REMARKS VMD generated structure x-plor psf file + + 27 !NATOM + 1 1 2 2 0.000000 1.0000 0 + 2 1 1 1 0.000000 1.0000 0 + 3 1 2 2 0.000000 1.0000 0 + 4 1 1 1 0.000000 1.0000 0 + 5 1 2 2 0.000000 1.0000 0 + 6 1 1 1 0.000000 1.0000 0 + 7 1 3 3 0.000000 1.0000 0 + 8 1 3 3 0.000000 1.0000 0 + 9 1 1 1 0.000000 1.0000 0 + 10 1 2 2 0.000000 1.0000 0 + 11 1 1 1 0.000000 1.0000 0 + 12 1 2 2 0.000000 1.0000 0 + 13 1 1 1 0.000000 1.0000 0 + 14 1 2 2 0.000000 1.0000 0 + 15 1 3 3 0.000000 1.0000 0 + 16 1 3 3 0.000000 1.0000 0 + 17 1 3 3 0.000000 1.0000 0 + 18 1 1 1 0.000000 1.0000 0 + 19 1 1 1 0.000000 1.0000 0 + 20 1 2 2 0.000000 1.0000 0 + 21 1 2 2 0.000000 1.0000 0 + 22 1 1 1 0.000000 1.0000 0 + 23 1 1 1 0.000000 1.0000 0 + 24 1 2 2 0.000000 1.0000 0 + 25 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HcmV?d00001 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated.lt new file mode 100644 index 0000000000..074b55c735 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/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/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/1beadFrustrated_variants.lt new file mode 100644 index 0000000000..54e2de4376 --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables/calc_dihedral_table.py new file mode 100755 index 0000000000..34c66418a8 --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/system.lt new file mode 100644 index 0000000000..a27595559e --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/table_dihedral_frustrated.dat b/tools/moltemplate/examples/CG_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/CG_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 0.0749161804868 +24 23.0 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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 +11 10.0 -3.30856942003 0.0758590850738 +12 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/dev/null +++ b/tools/moltemplate/examples/CG_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_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/frustrated/run_short_sim.in.nvt new file mode 100644 index 0000000000..2974c12e8a --- /dev/null +++ b/tools/moltemplate/examples/CG_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 the read_restart command in this file below.) +# read_restart system_after_min.rst + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 0.025 +dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz + +# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". +# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) + +# Keep the chaperonin fixed. Only let the protein move. + +fix fxlan proteins langevin 0.25 0.25 1.0 48279 +fix fxnve proteins nve + +# Notes: +# The temperature is in reduced units and is set to 0.25 +# which is the folding temperature for the frustrated protein +# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, +# as it was in the paper. (Hopefully folding times should be similar.) +# (See http://lammps.sandia.gov/doc/fix_langevin.html) + + +thermo_style custom step temp pe etotal press vol epair ebond eangle edihed +thermo_modify norm no #(report total energy not energy / num_atoms) +thermo 50 #(time interval for printing out "thermo" data) + +#restart 100000000 restart_nvt + +# Just run it long enough for it to collapse (not fold) +# (If you need to run it longer, then dump trajectory data less frequently.) +run 50000 + +write_restart system_after_nvt.rst + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README.TXT new file mode 100644 index 0000000000..5da41b9a8b --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_run.sh new file mode 100755 index 0000000000..45bd2d451d --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_setup.sh new file mode 100755 index 0000000000..f2462426f1 --- /dev/null +++ b/tools/moltemplate/examples/CG_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-dihdedrals system.lt + + # This will generate various files with names ending in *.in* and *.data. + # These files are the input files directly read by LAMMPS. Move them to + # the parent directory (or wherever you plan to run the simulation). + + mv -f system.in* system.data ../ + cp -r table*.dat ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualise.txt new file mode 100644 index 0000000000..019afc1444 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/README_visualise.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/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf new file mode 100644 index 0000000000..7763505c0d --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/images/for_visualization/psf_file_created_by_topotools/system.psf @@ -0,0 +1,98 @@ +PSF + + 1 !NTITLE + REMARKS VMD generated structure x-plor psf file + + 28 !NATOM + 1 1 1 1 0.000000 100.0000 0 + 2 2 3 3 0.000000 1.0000 0 + 3 2 2 2 0.000000 1.0000 0 + 4 2 3 3 0.000000 1.0000 0 + 5 2 2 2 0.000000 1.0000 0 + 6 2 3 3 0.000000 1.0000 0 + 7 2 2 2 0.000000 1.0000 0 + 8 2 4 4 0.000000 1.0000 0 + 9 2 4 4 0.000000 1.0000 0 + 10 2 2 2 0.000000 1.0000 0 + 11 2 3 3 0.000000 1.0000 0 + 12 2 2 2 0.000000 1.0000 0 + 13 2 3 3 0.000000 1.0000 0 + 14 2 2 2 0.000000 1.0000 0 + 15 2 3 3 0.000000 1.0000 0 + 16 2 4 4 0.000000 1.0000 0 + 17 2 4 4 0.000000 1.0000 0 + 18 2 4 4 0.000000 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I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf new file mode 100644 index 0000000000..1470af4bc1 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/images/for_visualization/psf_file_created_by_topotools/system.psf @@ -0,0 +1,97 @@ +PSF + + 1 !NTITLE + REMARKS VMD generated structure x-plor psf file + + 27 !NATOM + 1 1 2 2 0.000000 1.0000 0 + 2 1 1 1 0.000000 1.0000 0 + 3 1 2 2 0.000000 1.0000 0 + 4 1 1 1 0.000000 1.0000 0 + 5 1 2 2 0.000000 1.0000 0 + 6 1 1 1 0.000000 1.0000 0 + 7 1 3 3 0.000000 1.0000 0 + 8 1 3 3 0.000000 1.0000 0 + 9 1 1 1 0.000000 1.0000 0 + 10 1 2 2 0.000000 1.0000 0 + 11 1 1 1 0.000000 1.0000 0 + 12 1 2 2 0.000000 1.0000 0 + 13 1 1 1 0.000000 1.0000 0 + 14 1 2 2 0.000000 1.0000 0 + 15 1 3 3 0.000000 1.0000 0 + 16 1 3 3 0.000000 1.0000 0 + 17 1 3 3 0.000000 1.0000 0 + 18 1 1 1 0.000000 1.0000 0 + 19 1 1 1 0.000000 1.0000 0 + 20 1 2 2 0.000000 1.0000 0 + 21 1 2 2 0.000000 1.0000 0 + 22 1 1 1 0.000000 1.0000 0 + 23 1 1 1 0.000000 1.0000 0 + 24 1 2 2 0.000000 1.0000 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HcmV?d00001 diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt new file mode 100644 index 0000000000..0dc1f5dd05 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated.lt @@ -0,0 +1,255 @@ +# This file defines a pair of coarse-grained protein models used in: +# AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) +# (http://www.pnas.org/content/101/36/13192) + + +1beadUnfrustrated { + + # Note: the "unfrustrated" model is kind of funny looking. (My apologies.) + + # There are 3 atom types (referred to above as B, L, and N) + # Define their masses: + + write_once("Data Masses") { + @atom:B 1.0 + @atom:L 1.0 + @atom:N 1.0 + } + + # AtomID MoleculeID AtomType Charge X Y Z + + write("Data Atoms") { + $atom:a1 $mol @atom:L 0.0 -1.3969548 1.7525716 -0.28565118 + $atom:a2 $mol @atom:B 0.0 -0.66847917 1.0738923 -0.39651074 + $atom:a3 $mol @atom:L 0.0 -0.16610379 1.0893417 0.44519456 + $atom:a4 $mol @atom:B 0.0 0.42244126 0.35006314 0.15979926 + $atom:a5 $mol @atom:L 0.0 1.2844393 0.55103218 0.64505356 + $atom:a6 $mol @atom:N 0.0 1.9703715 0.37775946 -0.05267634 + $atom:a7 $mol @atom:N 0.0 2.574926 -0.30399114 0.34330503 + $atom:a8 $mol @atom:N 0.0 2.029546 -1.1256647 0.19829852 + $atom:a9 $mol @atom:B 0.0 1.0936146 -0.76054936 0.1043528 + $atom:a10 $mol @atom:L 0.0 0.74888247 -0.81165991 1.0334863 + $atom:a11 $mol @atom:B 0.0 -0.069536333 -0.26815389 0.94356636 + $atom:a12 $mol @atom:L 0.0 -0.65671052 -0.522532 1.7113065 + $atom:a13 $mol @atom:N 0.0 -1.5278507 -0.10774689 1.4611921 + $atom:a14 $mol @atom:L 0.0 -2.1958878 -0.8403146 1.5521738 + $atom:a15 $mol @atom:N 0.0 -2.6058074 -0.86553455 0.64397232 + $atom:a16 $mol @atom:N 0.0 -1.8447588 -1.1286421 0.042924693 + $atom:a17 $mol @atom:N 0.0 -1.5328721 -0.28576244 -0.40564841 + $atom:a18 $mol @atom:B 0.0 -0.69593879 0.027664412 0.064884008 + $atom:a19 $mol @atom:B 0.0 0.0026517494 -0.66355162 -0.11470678 + $atom:a20 $mol @atom:L 0.0 -0.35479285 -1.2282381 -0.86455878 + $atom:a21 $mol @atom:L 0.0 -0.60202976 -0.47829758 -1.4411001 + $atom:a22 $mol @atom:B 0.0 -0.14616501 0.20157397 -0.87098365 + $atom:a23 $mol @atom:B 0.0 0.7755198 -0.14153019 -0.76838748 + $atom:a24 $mol @atom:L 0.0 1.2465693 0.19738595 -1.5794731 + $atom:a25 $mol @atom:L 0.0 0.77604792 1.0612244 -1.637442 + $atom:a26 $mol @atom:B 0.0 0.44801303 1.1110219 -0.6900789 + $atom:a27 $mol @atom:L 0.0 1.0908651 1.7386382 -0.24229241 + } + + # bond-ID bond-Type atom-ID atom-ID + + write("Data Bonds") { + $bond:b1 @bond:backbone $atom:a1 $atom:a2 + $bond:b2 @bond:backbone $atom:a2 $atom:a3 + $bond:b3 @bond:backbone $atom:a3 $atom:a4 + $bond:b4 @bond:backbone $atom:a4 $atom:a5 + $bond:b5 @bond:backbone $atom:a5 $atom:a6 + $bond:b6 @bond:backbone $atom:a6 $atom:a7 + $bond:b7 @bond:backbone $atom:a7 $atom:a8 + $bond:b8 @bond:backbone $atom:a8 $atom:a9 + $bond:b9 @bond:backbone $atom:a9 $atom:a10 + $bond:b10 @bond:backbone $atom:a10 $atom:a11 + $bond:b11 @bond:backbone $atom:a11 $atom:a12 + $bond:b12 @bond:backbone $atom:a12 $atom:a13 + $bond:b13 @bond:backbone $atom:a13 $atom:a14 + $bond:b14 @bond:backbone $atom:a14 $atom:a15 + $bond:b15 @bond:backbone $atom:a15 $atom:a16 + $bond:b16 @bond:backbone $atom:a16 $atom:a17 + $bond:b17 @bond:backbone $atom:a17 $atom:a18 + $bond:b18 @bond:backbone $atom:a18 $atom:a19 + $bond:b19 @bond:backbone $atom:a19 $atom:a20 + $bond:b20 @bond:backbone $atom:a20 $atom:a21 + $bond:b21 @bond:backbone $atom:a21 $atom:a22 + $bond:b22 @bond:backbone $atom:a22 $atom:a23 + $bond:b23 @bond:backbone $atom:a23 $atom:a24 + $bond:b24 @bond:backbone $atom:a24 $atom:a25 + $bond:b25 @bond:backbone $atom:a25 $atom:a26 + $bond:b26 @bond:backbone $atom:a26 $atom:a27 + } + + # (3-body) Angles are specified below + + # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. + # (These interactions are not determined by atom type.) + # + # Note that some quartets of atoms are listed because their + # potentials contain multiple terms in the Fourier expansion. + # (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!) + # + # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID + + write("Data Dihedrals") { + $dihedral:d1a @dihedral:beta1 $atom:a1 $atom:a2 $atom:a3 $atom:a4 + $dihedral:d1b @dihedral:beta2 $atom:a1 $atom:a2 $atom:a3 $atom:a4 + $dihedral:d2a @dihedral:beta1 $atom:a2 $atom:a3 $atom:a4 $atom:a5 + $dihedral:d2b @dihedral:beta2 $atom:a2 $atom:a3 $atom:a4 $atom:a5 + $dihedral:d3a @dihedral:beta1 $atom:a3 $atom:a4 $atom:a5 $atom:a6 + $dihedral:d3b @dihedral:beta2 $atom:a3 $atom:a4 $atom:a5 $atom:a6 + $dihedral:d4a @dihedral:beta1 $atom:a4 $atom:a5 $atom:a6 $atom:a7 + $dihedral:d4b @dihedral:beta2 $atom:a4 $atom:a5 $atom:a6 $atom:a7 + $dihedral:d5 @dihedral:turn1 $atom:a5 $atom:a6 $atom:a7 $atom:a8 + $dihedral:d6 @dihedral:turn2 $atom:a6 $atom:a7 $atom:a8 $atom:a9 + $dihedral:d7 @dihedral:turn3 $atom:a7 $atom:a8 $atom:a9 $atom:a10 + $dihedral:d8a @dihedral:beta1 $atom:a8 $atom:a9 $atom:a10 $atom:a11 + $dihedral:d8b @dihedral:beta2 $atom:a8 $atom:a9 $atom:a10 $atom:a11 + $dihedral:d9a @dihedral:beta1 $atom:a9 $atom:a10 $atom:a11 $atom:a12 + $dihedral:d9b @dihedral:beta2 $atom:a9 $atom:a10 $atom:a11 $atom:a12 + $dihedral:d10a @dihedral:beta1 $atom:a10 $atom:a11 $atom:a12 $atom:a13 + $dihedral:d10b @dihedral:beta2 $atom:a10 $atom:a11 $atom:a12 $atom:a13 + $dihedral:d11a @dihedral:beta1 $atom:a11 $atom:a12 $atom:a13 $atom:a14 + $dihedral:d11b @dihedral:beta2 $atom:a11 $atom:a12 $atom:a13 $atom:a14 + $dihedral:d12a @dihedral:beta1 $atom:a12 $atom:a13 $atom:a14 $atom:a15 + $dihedral:d12b @dihedral:beta2 $atom:a12 $atom:a13 $atom:a14 $atom:a15 + $dihedral:d13 @dihedral:turn4 $atom:a13 $atom:a14 $atom:a15 $atom:a16 + $dihedral:d14 @dihedral:turn5 $atom:a14 $atom:a15 $atom:a16 $atom:a17 + $dihedral:d15a @dihedral:alpha1 $atom:a15 $atom:a16 $atom:a17 $atom:a18 + $dihedral:d15b @dihedral:alpha2 $atom:a15 $atom:a16 $atom:a17 $atom:a18 + $dihedral:d16a @dihedral:alpha1 $atom:a16 $atom:a17 $atom:a18 $atom:a19 + $dihedral:d16b @dihedral:alpha2 $atom:a16 $atom:a17 $atom:a18 $atom:a19 + $dihedral:d17a @dihedral:alpha1 $atom:a17 $atom:a18 $atom:a19 $atom:a20 + $dihedral:d17b @dihedral:alpha2 $atom:a17 $atom:a18 $atom:a19 $atom:a20 + $dihedral:d18a @dihedral:alpha1 $atom:a18 $atom:a19 $atom:a20 $atom:a21 + $dihedral:d18b @dihedral:alpha2 $atom:a18 $atom:a19 $atom:a20 $atom:a21 + $dihedral:d19a @dihedral:alpha1 $atom:a19 $atom:a20 $atom:a21 $atom:a22 + $dihedral:d19b @dihedral:alpha2 $atom:a19 $atom:a20 $atom:a21 $atom:a22 + $dihedral:d20a @dihedral:alpha1 $atom:a20 $atom:a21 $atom:a22 $atom:a23 + $dihedral:d20b @dihedral:alpha2 $atom:a20 $atom:a21 $atom:a22 $atom:a23 + $dihedral:d21a @dihedral:alpha1 $atom:a21 $atom:a22 $atom:a23 $atom:a24 + $dihedral:d21b @dihedral:alpha2 $atom:a21 $atom:a22 $atom:a23 $atom:a24 + $dihedral:d22a @dihedral:alpha1 $atom:a22 $atom:a23 $atom:a24 $atom:a25 + $dihedral:d22b @dihedral:alpha2 $atom:a22 $atom:a23 $atom:a24 $atom:a25 + $dihedral:d23a @dihedral:alpha1 $atom:a23 $atom:a24 $atom:a25 $atom:a26 + $dihedral:d23b @dihedral:alpha2 $atom:a23 $atom:a24 $atom:a25 $atom:a26 + $dihedral:d24a @dihedral:alpha1 $atom:a24 $atom:a25 $atom:a26 $atom:a27 + $dihedral:d24b @dihedral:alpha2 $atom:a24 $atom:a25 $atom:a26 $atom:a27 + } + + # All consecutively bonded triplets of atoms same 3-body bond-angle + # interaction parameters. Of coarse, we could specify them all explicitly + # (as we did for the dihedrals above), but I wanted to show how to specify + # angles by atom type instead. (You can do this for dihedrals & impropers + # also.) + + # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type + + write_once("Data Angles By Type") { + @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* + } + + # (The "*" is a wildcard character. I use "*" to denote any atom-type or + # bond-type which is defined within the current namespace: 1beadUnfrustrated) + + + # 2-body (non-bonded) interactions: + # + # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) + # + # i j pairstylename eps sig K L + # + write_once("In Settings") { + pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 + pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 + pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 + pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 + pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 + pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 + } + + + # 2-body (bonded) interactions: + # + # Ubond(r) = (k/2)*(r-0)^2 + # + # The corresponding command is: + # + # bond-Type bondstylename k r0 + + write_once("In Settings") { + bond_coeff @bond:backbone harmonic 100.0 1.0 + } + + # 3-body interactions in this example are listed by atomType and bondType + # The atomIDs involved are determined automatically. The forumula used is: + # + # Uangle(theta) = (k/2)*(theta-theta0)^2 + # (k in kcal/mol/rad^2, theta0 in degrees) + # + # angle-Type anglestylename k theta0 + + write_once("In Settings") { + angle_coeff @angle:backbone harmonic 13.3333333333 105.0 + } + + # 4-body interactions in this example are listed by atomType and bondType + # The atomIDs involved are determined automatically. The forumula used is: + # + # Udihedral(phi) = K * (1 + cos(n*phi - d)) + # + # The d parameter is in degrees, K is in kcal/mol/rad^2. + # + # The corresponding command is: + # + # dihedral_coeff dihedralType dihedralstylename K n d w + # ("w" is the weight for 1-4 pair interactions, which we set to 0) + + # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d + # parameters. I'm hoping this will be fixed eventually. + + write_once("In Settings") { + # Correct version: + #dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57.2957795 0.0 + # Replacing with + dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57 0.0 + # Correct version: + #dihedral_coeff @dihedral:alpha2 charmm 0.375 2 114.591559 0.0 + # Replacing with + dihedral_coeff @dihedral:alpha2 charmm 0.375 2 115 0.0 + dihedral_coeff @dihedral:beta1 charmm -1.5 1 180 0.0 + dihedral_coeff @dihedral:beta2 charmm 0.375 2 360 0.0 + dihedral_coeff @dihedral:turn1 charmm -3.0 1 90 0.0 + # Correct version: + # dihedral_coeff @dihedral:turn2 charmm -3.0 1 11.4591559 0.0 + # Replacing with + dihedral_coeff @dihedral:turn2 charmm -3.0 1 11 0.0 + dihedral_coeff @dihedral:turn3 charmm -3.0 1 -90 0.0 + dihedral_coeff @dihedral:turn4 charmm 0.0 1 0 0.0 + dihedral_coeff @dihedral:turn5 charmm 0.0 1 0 0.0 + } + + write_once("In Settings") { + # Optional: define the atoms in the "proteins" group + group proteins type @atom:B + group proteins type @atom:L + group proteins type @atom:N + } + + # LAMMPS has many available force field styles (and atom styles). + # Here, we pick the ones which work well for this molecular model: + + write_once("In Init") { + # --- Default options for the "1BeadUnfrustrated" protein model --- + # --- (These can be overridden later.) --- + units lj + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid charmm + pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) + } + +} # 1beadUnfrustrated + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/1beadUnfrustrated_variants.lt new file mode 100644 index 0000000000..cbc8fe217c --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/moltemplate_files/system.lt new file mode 100644 index 0000000000..5ebe6efb88 --- /dev/null +++ b/tools/moltemplate/examples/CG_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/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.min new file mode 100644 index 0000000000..fce9843aa8 --- /dev/null +++ b/tools/moltemplate/examples/CG_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_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1bead+chaperone/unfrustrated/run.in.nvt new file mode 100644 index 0000000000..a831a97b4a --- /dev/null +++ b/tools/moltemplate/examples/CG_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 read_restart command in this file below.) +# read_restart system_after_min.rst + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 0.025 +dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz + +# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". +# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) + +fix fxlan all langevin 0.39 0.39 1.0 48279 +fix fxnve all nve + +# Notes: +# The temperature is in reduced units and is set to 0.39 +# which is the folding temperature for the unfrustrated protein. +# The inverse-damping-rate "damp" (which has units of time) is set to 1.0, +# as it was in the paper. (Hopefully folding times should be similar.) +# (See http://lammps.sandia.gov/doc/fix_langevin.html) + + +thermo_style custom step temp pe etotal press vol epair ebond eangle edihed +thermo_modify norm no #(report total energy not energy / num_atoms) +thermo 50 #(time interval for printing out "thermo" data) + +#restart 100000000 restart_nvt + +run 8000 + +write_restart system_after_nvt.rst + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README.TXT b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README.TXT new file mode 100644 index 0000000000..0078be1715 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README.TXT @@ -0,0 +1,44 @@ +# -------- REQUIREMENTS: --------- +# 1) This example requires the "CLASS2" package. (Use "make yes-CLASS2") +# http://lammps.sandia.gov/doc/Section_start.html#start_3 +# 2) It also may require additional features and bug fixes for LAMMPS. +# be sure to download and copy the "additional_lammps_code" from +# http://moltemplate.org (upper-left corner menu) +# 3) Unpack it +# 4) copy the .cpp and .h files to the src folding of your lammps installation. +# 5) Compile LAMMPS. + +This is an example of a very simple coarse-grained protein. + +This example contains a 1-bead (C-alpha model) representation of the +"unfrustrated" 4-helix bundle model used in this paper: +G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) + +In this model, there are three atom-types (bead-types), H, L, and N +representing one amino-acid each. The "H" beads represent the hydrophobic +amino acids, and are attracted to eachother with a strength of "1.0" +(in dimensionless units of "epsilon"). The "L" and "N" atoms are +hydrophilic and purely repulsive, and only differ in their secondary-structure +propensity (ie their dihedral parameters). + +The dihedral-interaction is bi-stable with two deep local minima (corresponding +to helix-like and sheet-like secondary structure). You can adjust the bias +in favor of one minima or another by modifying the angle-shift parameter in +the appropriate "dihedral_coeff" command in the other .lt file. + +A definition for the 4-sheet beta-barell protein model is also included. +If you want to simulate that molecule instead, then edit the "system.lt" +file (in the "moltemplate_files" subdirectory), and replace this line: +prot = new 4HelixBundle + with +prot = new 4SheetBundle + +------------- +Instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +step 1) +README_setup.sh + +step2) +README_run.sh diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_run.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_run.sh new file mode 100755 index 0000000000..45bd2d451d --- /dev/null +++ b/tools/moltemplate/examples/CG_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_ubuntu" + +# Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps +# (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. + +# Run lammps using the following 3 commands: + +"$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) +"$LAMMPS_COMMAND" -i run.in.nvt # production run + +# Alternately, if you have MPI installed, try something like this: + +#NUMPROCS=4 +#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) +#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_setup.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_setup.sh new file mode 100755 index 0000000000..cb3196cf8a --- /dev/null +++ b/tools/moltemplate/examples/CG_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-dihdedrals system.lt + + # This will generate various files with names ending in *.in* and *.data. + # These files are the input files directly read by LAMMPS. Move them to + # the parent directory (or wherever you plan to run the simulation). + + mv -f system.in* system.data ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_visualise.txt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_visualise.txt new file mode 100644 index 0000000000..019afc1444 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/README_visualise.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/CG_protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/4HelixBundle_t=0.jpg new file mode 100644 index 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a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf new file mode 100644 index 0000000000..de47509ed4 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/images/for_visualization/psf_file_created_by_topotools/system.psf @@ -0,0 +1,214 @@ +PSF + + 1 !NTITLE + REMARKS VMD generated structure x-plor psf file + + 73 !NATOM + 1 1 1 1 0.000000 1.0000 0 + 2 1 1 1 0.000000 1.0000 0 + 3 1 2 2 0.000000 1.0000 0 + 4 1 2 2 0.000000 1.0000 0 + 5 1 1 1 0.000000 1.0000 0 + 6 1 1 1 0.000000 1.0000 0 + 7 1 2 2 0.000000 1.0000 0 + 8 1 2 2 0.000000 1.0000 0 + 9 1 1 1 0.000000 1.0000 0 + 10 1 1 1 0.000000 1.0000 0 + 11 1 2 2 0.000000 1.0000 0 + 12 1 2 2 0.000000 1.0000 0 + 13 1 1 1 0.000000 1.0000 0 + 14 1 1 1 0.000000 1.0000 0 + 15 1 2 2 0.000000 1.0000 0 + 16 1 2 2 0.000000 1.0000 0 + 17 1 1 1 0.000000 1.0000 0 + 18 1 1 1 0.000000 1.0000 0 + 19 1 2 2 0.000000 1.0000 0 + 20 1 2 2 0.000000 1.0000 0 + 21 1 1 1 0.000000 1.0000 0 + 22 1 1 1 0.000000 1.0000 0 + 23 1 2 2 0.000000 1.0000 0 + 24 1 2 2 0.000000 1.0000 0 + 25 1 1 1 0.000000 1.0000 0 + 26 1 1 1 0.000000 1.0000 0 + 27 1 2 2 0.000000 1.0000 0 + 28 1 2 2 0.000000 1.0000 0 + 29 1 1 1 0.000000 1.0000 0 + 30 1 1 1 0.000000 1.0000 0 + 31 1 2 2 0.000000 1.0000 0 + 32 1 2 2 0.000000 1.0000 0 + 33 1 1 1 0.000000 1.0000 0 + 34 1 1 1 0.000000 1.0000 0 + 35 1 2 2 0.000000 1.0000 0 + 36 1 2 2 0.000000 1.0000 0 + 37 1 1 1 0.000000 1.0000 0 + 38 1 1 1 0.000000 1.0000 0 + 39 1 2 2 0.000000 1.0000 0 + 40 1 2 2 0.000000 1.0000 0 + 41 1 1 1 0.000000 1.0000 0 + 42 1 1 1 0.000000 1.0000 0 + 43 1 2 2 0.000000 1.0000 0 + 44 1 2 2 0.000000 1.0000 0 + 45 1 1 1 0.000000 1.0000 0 + 46 1 1 1 0.000000 1.0000 0 + 47 1 2 2 0.000000 1.0000 0 + 48 1 2 2 0.000000 1.0000 0 + 49 1 1 1 0.000000 1.0000 0 + 50 1 1 1 0.000000 1.0000 0 + 51 1 2 2 0.000000 1.0000 0 + 52 1 2 2 0.000000 1.0000 0 + 53 1 1 1 0.000000 1.0000 0 + 54 1 1 1 0.000000 1.0000 0 + 55 1 2 2 0.000000 1.0000 0 + 56 1 2 2 0.000000 1.0000 0 + 57 1 1 1 0.000000 1.0000 0 + 58 1 1 1 0.000000 1.0000 0 + 59 1 2 2 0.000000 1.0000 0 + 60 1 2 2 0.000000 1.0000 0 + 61 1 1 1 0.000000 1.0000 0 + 62 1 1 1 0.000000 1.0000 0 + 63 1 2 2 0.000000 1.0000 0 + 64 1 2 2 0.000000 1.0000 0 + 65 1 3 3 0.000000 1.0000 0 + 66 1 3 3 0.000000 1.0000 0 + 67 1 3 3 0.000000 1.0000 0 + 68 1 3 3 0.000000 1.0000 0 + 69 1 3 3 0.000000 1.0000 0 + 70 1 3 3 0.000000 1.0000 0 + 71 1 3 3 0.000000 1.0000 0 + 72 1 3 3 0.000000 1.0000 0 + 73 1 3 3 0.000000 1.0000 0 + + 72 !NBOND: bonds + 1 2 2 3 3 4 4 5 + 5 6 6 7 7 8 8 9 + 9 10 10 11 11 12 12 13 + 13 14 14 15 15 16 16 65 + 17 18 17 70 18 19 19 20 + 20 21 21 22 22 23 23 24 + 24 25 25 26 26 27 27 28 + 28 29 29 30 30 31 31 32 + 32 67 33 34 33 68 34 35 + 35 36 36 37 37 38 38 39 + 39 40 40 41 41 42 42 43 + 43 44 44 45 45 46 46 47 + 47 48 48 71 49 50 50 51 + 51 52 52 53 53 54 54 55 + 55 56 56 57 57 58 58 59 + 59 60 60 61 61 62 62 63 + 63 64 64 73 65 66 66 67 + 68 69 69 70 71 72 72 73 + + 71 !NTHETA: angles + 16 65 66 32 67 66 48 71 72 + 64 73 72 2 3 4 3 4 5 + 6 7 8 7 8 9 10 11 12 + 11 12 13 14 15 16 18 19 20 + 19 20 21 22 23 24 23 24 25 + 26 27 28 27 28 29 30 31 32 + 34 35 36 35 36 37 38 39 40 + 39 40 41 42 43 44 43 44 45 + 46 47 48 50 51 52 51 52 53 + 54 55 56 55 56 57 58 59 60 + 59 60 61 62 63 64 15 16 65 + 31 32 67 47 48 71 63 64 73 + 34 33 68 18 17 70 1 2 3 + 4 5 6 5 6 7 8 9 10 + 9 10 11 12 13 14 13 14 15 + 17 18 19 20 21 22 21 22 23 + 24 25 26 25 26 27 28 29 30 + 29 30 31 33 34 35 36 37 38 + 37 38 39 40 41 42 41 42 43 + 44 45 46 45 46 47 49 50 51 + 52 53 54 53 54 55 56 57 58 + 57 58 59 60 61 62 61 62 63 + 17 70 69 33 68 69 65 66 67 + 68 69 70 71 72 73 + + 122 !NPHI: dihedrals + 4 5 6 7 8 9 10 11 + 12 13 14 15 20 21 22 23 + 24 25 26 27 28 29 30 31 + 36 37 38 39 40 41 42 43 + 44 45 46 47 52 53 54 55 + 56 57 58 59 60 61 62 63 + 2 3 4 5 6 7 8 9 + 10 11 12 13 18 19 20 21 + 22 23 24 25 26 27 28 29 + 34 35 36 37 38 39 40 41 + 42 43 44 45 50 51 52 53 + 54 55 56 57 58 59 60 61 + 3 4 5 6 1 2 3 4 + 7 8 9 10 5 6 7 8 + 11 12 13 14 9 10 11 12 + 13 14 15 16 19 20 21 22 + 17 18 19 20 23 24 25 26 + 21 22 23 24 27 28 29 30 + 25 26 27 28 29 30 31 32 + 35 36 37 38 33 34 35 36 + 39 40 41 42 37 38 39 40 + 43 44 45 46 41 42 43 44 + 45 46 47 48 51 52 53 54 + 49 50 51 52 55 56 57 58 + 53 54 55 56 59 60 61 62 + 57 58 59 60 61 62 63 64 + 4 5 6 7 8 9 10 11 + 12 13 14 15 20 21 22 23 + 24 25 26 27 28 29 30 31 + 36 37 38 39 40 41 42 43 + 44 45 46 47 52 53 54 55 + 56 57 58 59 60 61 62 63 + 2 3 4 5 6 7 8 9 + 10 11 12 13 18 19 20 21 + 22 23 24 25 26 27 28 29 + 34 35 36 37 38 39 40 41 + 42 43 44 45 50 51 52 53 + 54 55 56 57 58 59 60 61 + 3 4 5 6 1 2 3 4 + 7 8 9 10 5 6 7 8 + 11 12 13 14 9 10 11 12 + 13 14 15 16 19 20 21 22 + 17 18 19 20 23 24 25 26 + 21 22 23 24 27 28 29 30 + 25 26 27 28 29 30 31 32 + 35 36 37 38 33 34 35 36 + 39 40 41 42 37 38 39 40 + 43 44 45 46 41 42 43 44 + 45 46 47 48 51 52 53 54 + 49 50 51 52 55 56 57 58 + 53 54 55 56 59 60 61 62 + 57 58 59 60 61 62 63 64 + 68 69 70 17 33 68 69 70 + 65 66 67 32 16 65 66 67 + 71 72 73 64 48 71 72 73 + 34 33 68 69 18 17 70 69 + 68 33 34 35 70 17 18 19 + 15 16 65 66 31 32 67 66 + 47 48 71 72 63 64 73 72 + 14 15 16 65 30 31 32 67 + 46 47 48 71 62 63 64 73 + + 0 !NIMPHI: impropers + + + 0 !NDON: donors + + + 0 !NACC: acceptors + + + 0 !NNB + + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 0 0 0 + 0 + + 1 0 !NGRP + 0 0 0 + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt new file mode 100644 index 0000000000..3ee6ee4e87 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/1beadProtSci2010.lt @@ -0,0 +1,276 @@ +# 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 class2 + 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 + } + + + + # 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 + + } + + + # 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 + } + + # angleType atomtypes1 2 3 bondtypes1 2 + + write_once("Data Angles By Type") { + @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* + } + + + + + + # 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 + } + + + # 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:* * * * + @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 * * * + } + +} # 1beadProtSci2010 (namespace) + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh new file mode 100755 index 0000000000..b534e7bf52 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/README.sh @@ -0,0 +1,7 @@ +# run moltemplate this way + +moltemplate.sh -overlay-dihdedrals system.lt + +# This will generate various files with names ending in *.in* and *.data +# which are needed by LAMMPS. + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt new file mode 100644 index 0000000000..fcc6188f71 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/system.lt @@ -0,0 +1,25 @@ +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 +} + + + + +# ------------ Note: ------------- +# +# If you want to try the version using "CHARMM" dihedrals, import this instead: +# +# import "versions_with_comments/1beadProtSci2010_charmm.lt" +# +# (The two versions should behave identically. However by overlaying +# dihedral interactions on top of eachother, charmm allows you to construct +# a Fourier series with an arbitrary number of terms. Class2 stops at 3. +# This is useful if one day you want to use a more complex dihedral potential.) diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010.lt new file mode 100644 index 0000000000..a0e305f844 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/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/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010_charmm.lt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010_charmm.lt new file mode 100644 index 0000000000..dad5ff5483 --- /dev/null +++ b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/moltemplate_files/versions_with_comments/1beadProtSci2010_charmm.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 2012-8-08, only dihedral_style table or charmm can use this formula. + # (dihedral_style class2 is bugged). + # 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 atoms ("cos3" and "delta60_0"). (To allow the + # superposition of multiple dihedral interactions on the same atoms, + # be sure to run moltemplate with the "-overlay-dihdedrals" argument.) + # + # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 + + @dihedral:term3 @atom:H @atom:L @atom:H @atom:L * * * + @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * + + @dihedral:term3 @atom:H @atom:L @atom:L @atom:H * * * + @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * + + @dihedral:term3 @atom:L @atom:H @atom:H @atom:L * * * + @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * + + @dihedral:term3 @atom:H @atom:H @atom:L @atom:L * * * + @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * + + # Comment out the next 4 lines: (They are redundant with the lines above) + #@dihedral:term3 @atom:L @atom:L @atom:H @atom:H * * * + #@dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * + #@dihedral:term3 @atom:L @atom:H @atom:L @atom:H * * * + #@dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * + # (Redundant: The LLHH pattern is identical to HHLL after order reversal) + # (Redundant: The LHLH pattern is identical to HLHL after order reversal) + + # Right now the dihedral-angle settings are "unfrustrated", meaning that the + # peptide backbone is equally happy to adopt helical or sheet-like secondary + # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)). + # You can change that by changing "delta60_0" to one of the other choices. + + # Any dihedral interactions containing "N" atoms use the @dihedral:turn + # interaction (which is much weaker). + @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * + @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * + @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * + @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * + # Comment out the next 4 lines: (They are redundant with the lines above) + # @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * + # @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * + # @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * + # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * + } + +} # 1beadProtSci2010 (namespace) + diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.min b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.min new file mode 100644 index 0000000000..fce9843aa8 --- /dev/null +++ b/tools/moltemplate/examples/CG_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_restart system_after_min.rst diff --git a/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.nvt b/tools/moltemplate/examples/CG_protein_folding_examples/1beadProtSci2010/run.in.nvt new file mode 100644 index 0000000000..925aa2b699 --- /dev/null +++ b/tools/moltemplate/examples/CG_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 read_restart command in this file below.) +# read_restart system_after_min.rst + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 0.008 +dump 1 all custom 250 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 250 #(time interval for printing out "thermo" data) + +restart 10000000 restart_nvt + +run 1000000 + +write_restart system_after_nvt.rst + diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT new file mode 100644 index 0000000000..33eeddda6e --- /dev/null +++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README.TXT @@ -0,0 +1,28 @@ +# -------- REQUIREMENTS: --------- +# 1) This example requires the "MANYBODY" package. +# As of 2012-9, it is included by default, but this may change in the future. +# If lammps complains of a missing pair style enter "make yes-MANYBODY" +# into the shell before compiling lammps. For details see: +# http://lammps.sandia.gov/doc/Section_start.html#start_3 +This is a relatively complex example containing two different types of +molecules, and a hybrid of Lennard-Jones and 3-body SW "pair" styles. + +The cyclododecane molecule uses the +TraPPE force field for hydrocarbon chains. +The parameters for the TraPPE force field are +in a file named "trappe1998.lt" which should be +located in the MOLTEMPLATE_PATH. +(See moltemplate installation instructions.) + +The water solvent is implemented using the 3-body single-particle +coarse-grained "mW" water model: +Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016 + +More detailed instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +step 1) +README_setup.sh + +step 2) +README_run.sh diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh new file mode 100755 index 0000000000..9617e16d42 --- /dev/null +++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_run.sh @@ -0,0 +1,25 @@ +# This is just an example. +# +# Note: The 3 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 +# created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data, system.in.sw + +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.npt # equilibrate the pressure +#"$LAMMPS_COMMAND" -i run.in.nvt # production run (OPTIONAL) + +# 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.npt # equilibrate the pressure +#mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run (OPTIONAL) + diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh new file mode 100755 index 0000000000..cb4d908984 --- /dev/null +++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_setup.sh @@ -0,0 +1,25 @@ + + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt + + # Here we just want to make sure that the "mW" atom type is assigned to + # number "1". It should be by default, so usually you can leave out + # -a "@atom:/WatMW/mW 1". + + # This will generate various files with names ending in *.in* and *.data. + # These files are the input files directly read by LAMMPS. Move them to + # the parent directory (or wherever you plan to run the simulation). + + mv -f system.in* system.data ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualise.txt b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualise.txt new file mode 100644 index 0000000000..019afc1444 --- /dev/null +++ b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/README_visualise.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/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg b/tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/images/cyclododecane+watMW_t=0ps_LR.jpg new file mode 100644 index 0000000000000000000000000000000000000000..5123dc7f60bec04fb5d42fab3e70027ed9516826 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z;O3cRLVR6RehIq-xQlD1Su5}H-b!Qs9ibb<$3n~8knFYU3mAVlUpG)&?`xdt@N8~07&jUisS_ZpE4HhrYSr3{#`;_v2{K=g3m1UXRdai8c*f|j8hpaSjH~UVx1Dy8eQ9yxU zJ>ycHuVSFIQQ)3YG4w^IkyEhkSS1EMEmZ(vL!Pl@)#PChGq29SrFun(sD<=PdB!4G zQn8WAf<{+O2uTsfY$sIlYN=SU0#2-^Piq@nCdRs)5>!HYn>qjtBPb-E!TCGN==uSh z4NIy-eoOk-7zWxIAMtkTs4a`W2UO)n_G@wvr>T$5&4n^ut5DVQ>&G`7F;g?^L?alC zovNkQsnRLmT68x1_hk9+C$GHfO<=kTTAA&=Giw7f-RD70e}I52s5e<+Sq&U;cU#}^ S!XyHc5dRnOduQnGkNyWi 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 + diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_moltemplate.sh b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_moltemplate.sh new file mode 100755 index 0000000000..e79e9f40b0 --- /dev/null +++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_run_moltemplate.sh @@ -0,0 +1,16 @@ +# After you have used ltemplify to generate the LT files you will need, +# use thhe following command to generate the LAMMPS input script and data file +# (and other auxilliary files) that LAMMPS will need: + +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). + +# Optional: +# The "./output_ttree/" directory is full of temporary files generated by +# moltemplate. They can be useful for debugging, but are usually thrown away. + +rm -rf output_ttree/ + diff --git a/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualise.txt b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualise.txt new file mode 100644 index 0000000000..3b9be3e9c3 --- /dev/null +++ b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/README_visualise.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/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data b/tools/moltemplate/examples/all_atom_examples/convert_LAMMPS_to_LT_examples/cnad-cnt/cnad-cnt.data new file mode 100644 index 0000000000..1f18ff4aef --- /dev/null +++ b/tools/moltemplate/examples/all_atom_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 10.0 + 14 10.0 + 15 10.0 + 16 10.0 + +Atoms + +1 2 1 0.000000 12.345 10.000 4.328 +2 2 1 0.000000 12.031 11.173 5.037 +3 2 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@@ -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 13 0.02 3.0 +pair_coeff 14 14 0.02 3.0 +pair_coeff 15 15 0.02 3.0 +pair_coeff 16 16 0.02 3.0 + +group cnt type 1 +group cnad type 2-16 + +displace_atoms 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format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/images/zoom1_rainbow_t=0ps_LR.jpg b/tools/moltemplate/examples/all_atom_examples/heteropolymer_melt_attempt1/images/zoom1_rainbow_t=0ps_LR.jpg new file mode 100644 index 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