forked from lijiext/lammps
54 lines
1.8 KiB
Plaintext
54 lines
1.8 KiB
Plaintext
# 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("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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# Optional: Create a group corresponding to atoms used by the TraPPE force-
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# field. (This is useful if you mix force-fields together.)
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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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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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} # class TraPPE
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