30 lines
799 B
Plaintext
30 lines
799 B
Plaintext
# demo using atom style hybrid template charge to simulate a h2o/co2 mixture
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units real
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molecule twomols h2o.mol co2.mol offset 2 1 1 0 0
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atom_style hybrid template twomols charge
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boundary p p p
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pair_style lj/cut/coul/long 12
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pair_modify mix arithmetic tail yes
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kspace_style pppm 0.0001
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pair_style lj/cut/coul/long 12
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bond_style harmonic
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angle_style harmonic
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read_data h2o-co2.data
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group h2o type 1 2
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group co2 type 3 4
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neighbor 1.0 bin
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neigh_modify every 1 delay 1 check yes
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timestep 1.0
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velocity all create 300.0 34672
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thermo 100
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fix 1 all nve
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fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols
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#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu
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run 2500
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