32 lines
531 B
XML
32 lines
531 B
XML
# mixture example
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units real
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atom_style full
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pair_style lj/cut/coul/long 12
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pair_modify mix arithmetic
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bond_style harmonic
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angle_style harmonic
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dihedral_style none
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improper_style none
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kspace_style pppm 1e-5
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read_data data.mixture
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neighbor 2.0 bin
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neigh_modify delay 0 every 1 check yes
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# MM dynamics
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timestep 0.01
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fix 1 all nve
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thermo_style custom step cpu temp ke evdwl ecoul epair emol elong &
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pe etotal press
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thermo 10
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run 20
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