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# ----------------------------------------------------------------------
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# -- General comment: --
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# -- The write() and write_once() commands create and append text to --
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# -- files (replacing variables beginning with @ or $ with counters.) --
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# -- File names beginning with "In " or "Data " are special. --
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# -- They will be pasted into the LAMMPS input script and --
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# -- data files which are generated by moltemplate. The syntax --
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# -- of these files is exactly the same as the syntax from the --
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# -- corresponding sections of a LAMMPS input script or data file. --
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# ----------------------------------------------------------------------
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# atom-id mol-id atom-type charge x y z
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$atom:C1 $mol:... @atom:../C 0.0 -1.000 0.4000 0.00000
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$atom:H1 $mol:... @atom:../RH 0.0 -1.000 1.000 1.000
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$atom:H2 $mol:... @atom:../RH 0.0 -1.000 1.000 -1.000
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$atom:C2 $mol:... @atom:../C 0.0 1.000 -0.4000 0.00000
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$atom:F1 $mol:... @atom:../RF 0.0 1.000 -1.000 1.000
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$atom:F2 $mol:... @atom:../RF 0.0 1.000 -1.000 -1.000
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# bond-id bond-type atom-id1 atom-id2
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$bond:C1R1 @bond:../sidechain $atom:C1 $atom:H1
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$bond:C1R2 @bond:../sidechain $atom:C1 $atom:H2
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$bond:C2R1 @bond:../sidechain $atom:C2 $atom:F1
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$bond:C2R2 @bond:../sidechain $atom:C2 $atom:F2
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$bond:C12 @bond:../bb $atom:C1 $atom:C2
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# atom-id mol-id atom-type charge x y z
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$atom:C1 $mol:... @atom:../C 0.0 -1.000 0.4000 0.00000
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$atom:F1 $mol:... @atom:../RF 0.0 -1.000 1.000 1.000
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$atom:F2 $mol:... @atom:../RF 0.0 -1.000 1.000 -1.000
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$atom:C2 $mol:... @atom:../C 0.0 1.000 -0.4000 0.00000
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$atom:F3 $mol:... @atom:../RF 0.0 1.000 -1.000 1.000
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$atom:CL $mol:... @atom:../RCl 0.0 1.000 -1.000 -1.000
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# bond-id bond-type atom-id1 atom-id2
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$bond:C1R1 @bond:../sidechain $atom:C1 $atom:F1
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$bond:C1R2 @bond:../sidechain $atom:C1 $atom:F2
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$bond:C2R1 @bond:../sidechain $atom:C2 $atom:F3
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$bond:C2R2 @bond:../sidechain $atom:C2 $atom:CL
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$bond:C12 @bond:../bb $atom:C1 $atom:C2
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write_once("Data Masses") {
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# atom-type atom-type epsilon sigma
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write_once("In Settings") {
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pair_coeff @atom:C @atom:C 0.20 2.0
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pair_coeff @atom:RH @atom:RH 0.20 1.0
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pair_coeff @atom:RF @atom:RF 0.40 2.0
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pair_coeff @atom:RCl @atom:RCl 0.40 2.0
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write_once("Data Bond Coeffs") {
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@bond:sidechain 30.0 1.2
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@bond:bb 30.0 2.0 # "bb" shorthand for "backbone"
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# Although there's no need to define angular interactions (because this
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# "molecule" only contains two atoms), we define the settings for angles
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# or dihedrals which might be present later when we build a polymer.
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write_once("Data Angle Coeffs") {
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@angle:backbone 50.00 160
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@angle:sidechain 50.00 120
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# dihedral-type K1 K2 K3 K4
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write_once("Data Dihedral Coeffs") {
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@dihedral:backbn 1.411036 -0.271016 3.145034 0.0
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# Rules for determining 3 and 4-body bonded interactions by type
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# angle-type atomType1 atomType2 atomType3 bondType1 bondType2
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write_once("Data Angles By Type") {
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@angle:backbone @atom:C @atom:C @atom:C @bond:* @bond:*
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@angle:sidechain @atom:C @atom:C @atom:R* @bond:* @bond:*
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@angle:RCR @atom:R* @atom:C @atom:R* @bond:* @bond:*
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# dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3
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write_once("Data Dihedrals By Type") {
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@dihedral:backbn @atom:C @atom:C @atom:C @atom:C @bond:* @bond:* @bond:*