forked from lijiext/lammps
22 lines
465 B
Plaintext
22 lines
465 B
Plaintext
# demo for atom style template simulating a cyclohexane methane mixture
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# part 2: continuing from data file
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units real
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boundary p p p
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molecule cychex cyclohexane.mol
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atom_style molecular
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pair_style lj/cut 12.0
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pair_modify mix geometric tail yes
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bond_style harmonic
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angle_style harmonic
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dihedral_style harmonic
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read_data molecular-mix.data
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thermo 100
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fix 1 all nvt temp 300.0 300.0 1.0
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# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu
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run 2000
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