forked from lijiext/lammps
53 lines
1.5 KiB
Plaintext
53 lines
1.5 KiB
Plaintext
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# file "spce.lt"
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#
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# H1 H2
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# \ /
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# O
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SPCE {
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write("Data Atoms") {
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$atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000
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$atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590
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$atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590
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}
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write_once("Data Masses") {
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@atom:O 15.9994
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@atom:H 1.008
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}
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write("Data Bonds") {
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$bond:OH1 @bond:OH $atom:O $atom:H1
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$bond:OH2 @bond:OH $atom:O $atom:H2
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}
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write("Data Angles") {
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$angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2
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}
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write_once("In Settings") {
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bond_coeff @bond:OH harmonic 1000.0 1.0
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angle_coeff @angle:HOH harmonic 1000.0 109.47
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pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166
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pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058
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group spce type @atom:O @atom:H
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fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH
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# (Remember to "unfix" fShakeSPCE during minimization.)
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}
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write_once("In Init") {
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# -- Default styles (for solo "SPCE" water) --
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units real
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atom_style full
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# (Hybrid force fields were not necessary but are used for portability.)
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pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0
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bond_style hybrid harmonic
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angle_style hybrid harmonic
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kspace_style pppm 0.0001
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#pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED!
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}
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} # end of definition of "SPCE" water molecule type
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