34 lines
806 B
Plaintext
34 lines
806 B
Plaintext
units lj
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dimension 3
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boundary p p p
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atom_style atomic
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# truncated and shifted LJ potential
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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.halfhalf
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pair_coeff 1 1 1.0 1.0 2.5
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mass 1 1.0
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# simulation parameters
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neighbor 0.6 bin
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timestep 0.004
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run_style verlet
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velocity all create 0.8 1 mom yes rot yes
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fix ensemble all npt temp 0.8 0.8 4.0 z 2.185 2.185 8.0
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fix 100 all momentum 100 linear 1 1 1
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# harmonic rho_k bias-field
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# nx ny nz K a
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fix bias all rhok 16 0 0 4.0 26.00
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# output U_bias rho_k_RE rho_k_IM |rho_k|
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thermo_style custom step temp pzz pe lz f_bias f_bias[1] f_bias[2] f_bias[3]
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thermo 50
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# dump dumpXYZ all xyz 500 traj.xyz
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# NOTE: run reduced for demonstration purposes
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# run 50000
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run 5000
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