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Viewing changes to tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/trappe1998.lt

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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tools/moltemplate/examples/CG_solvent/cyclododecane+watMW/moltemplate_files/trappe1998.lt
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# This file stores complete LAMMPS data for the TraPPE model of saturated
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# hydrocarbon chains.  In this "united-atom" model, each methyl group is 
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# represented by a single atom.  Forces between "atoms" are taken from the 
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# TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577)
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TraPPE {
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  write_once("In Init") {
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    # -- Default styles for "TraPPE" --
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    units           real
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    atom_style      full
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    # (Hybrid force field styles were used for portability.)
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    bond_style      hybrid harmonic
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    angle_style     hybrid harmonic
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    dihedral_style  hybrid opls
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    improper_style  none
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    pair_style      hybrid lj/charmm/coul/charmm 9.0 11.0 9.0 11.0
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    pair_modify     mix arithmetic
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    special_bonds   lj 0.0 0.0 0.0
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  }
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  write_once("Data Masses") {
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    @atom:CH2 14.1707
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    @atom:CH3 15.2507
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    @atom:CH4 16.3307
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  }
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  write_once("Data Angles By Type") {
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    @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated
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  }
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  write_once("Data Dihedrals By Type") {
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    @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated
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  }
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  write_once("In Settings") {
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    pair_coeff @atom:CH2 @atom:CH2 lj/charmm/coul/charmm 0.091411522 3.95
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    pair_coeff @atom:CH3 @atom:CH3 lj/charmm/coul/charmm 0.194746286 3.75
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    pair_coeff @atom:CH4 @atom:CH4 lj/charmm/coul/charmm 0.294106636 3.73
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    bond_coeff     @bond:saturated    harmonic   120.0   1.54
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    angle_coeff    @angle:backbone    harmonic   62.0022 114
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    dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0
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  }
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  write_once("In Settings") {
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    group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4
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  }
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}  # class TraPPE
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