43 lines
954 B
Plaintext
43 lines
954 B
Plaintext
units lj
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atom_style full
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boundary p p p
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special_bonds lj/coul 1 1 1
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newton on on
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# save an extra atom type for bond particles
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read_data data.chain
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neighbor 2.0 bin
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neigh_modify every 10 check yes
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bond_style harmonic
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bond_coeff * 225.0 0.85
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comm_modify vel yes
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comm_modify cutoff 3.6
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# must use pair hybrid, since srp bond particles
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# do not interact with other atoms types
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pair_style hybrid dpd 1.0 1.0 373692 srp 0.8 1 mid
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pair_coeff 1 1 dpd 60.0 4.5 1.0
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pair_coeff 1 2 none
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pair_coeff 2 2 srp 100.0
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# auto normalization of thermo quantities is turned off by pair srp
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# just divide by natoms
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variable natoms equal count(all)
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variable nPotEng equal c_thermo_pe/v_natoms
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thermo 50
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thermo_style custom step temp pe v_nPotEng press atoms v_natoms lx ly lz
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fix 1 all nve
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timestep 0.01
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restart 500 mid-run-*.restart
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run 1000
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write_restart end-run.restart
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