32 lines
592 B
Plaintext
32 lines
592 B
Plaintext
# Coarse-Grained SPC/E Water
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variable T equal 300.0
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variable rc equal 9.0
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variable rcD equal 10.0
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units real
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boundary p p p
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atom_style atomic
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dimension 3
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newton on
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comm_modify vel yes
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read_data cg_spce.data
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pair_style hybrid/overlay table linear 1000 dpd/ext/tstat ${T} ${T} ${rc} 385262
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pair_coeff 1 1 table cg_spce_table.pot VOTCA ${rc}
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pair_coeff 1 1 dpd/ext/tstat 20.0 10.0 0.5 0.5 ${rcD}
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timestep 1.0
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run_style verlet
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velocity all create ${T} 68768932
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thermo_style custom step time temp press
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thermo 10
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fix 1 all nve
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run 2000
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