mirror of https://github.com/lammps/lammps.git
29 lines
657 B
Plaintext
29 lines
657 B
Plaintext
# Kob and Andersen model Phys. Rev. E 51, 4626 (1995)
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units lj
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atom_style atomic
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pair_style lj/cut 2.5
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pair_modify shift yes
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read_data data.widom.lj
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pair_coeff 1 1 1.0 1.0 2.5
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pair_coeff 1 2 1.5 0.8 2.0
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pair_coeff 2 2 0.5 0.88 2.2
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neighbor 0.3 bin
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neigh_modify delay 0 every 5 check yes
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fix mywidom all widom 10 100000 2 29494 0.75
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fix 1 all langevin 0.75 0.75 0.1 48279 zero yes
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fix 2 all nve
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timestep 0.002
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thermo_style custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]
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thermo 10
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run 100
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