33 lines
587 B
Plaintext
33 lines
587 B
Plaintext
units electron
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atom_style full
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#pair_style lj/cut/coul/long 17.01
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pair_style lj/cut/tip4p/long 1 2 1 1 0.278072379 17.007
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#bond_style harmonic
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bond_style class2
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angle_style harmonic
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#kspace_style pppm 0.0001
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kspace_style pppm/tip4p 0.0001
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read_data data.water
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pair_coeff * * 0 0
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pair_coeff 1 1 0.000295147 5.96946
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neighbor 2.0 bin
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timestep 0.00025
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#velocity all create 298.0 2345187
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#thermo_style multi
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#thermo 1
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#fix 1 all nvt temp 298.0 298.0 30.0 tchain 1
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#fix 1 all nve
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fix 1 all ipi no_rpc 32345 unix
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#dump 1 all xyz 25 dump.xyz
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run 100000000
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