48 lines
934 B
Plaintext
48 lines
934 B
Plaintext
units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style lj/cut/coul/long 12.0 12.0
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kspace_style pppm 1.0e-3
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comm_modify vel yes
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read_data data.swm4-ndp
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pair_coeff 1 1 0.210939 3.183950 # ODw ODw
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pair_coeff * 2* 0.000000 0.0
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group ATOMS type 1:3
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group CORES type 1
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group DRUDES type 4
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variable TK equal 300.0
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variable TDK equal 1.0
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variable PBAR equal 1.0
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neighbor 2.0 bin
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timestep 1.0
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fix DRUDE all drude C N N D
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velocity ATOMS create ${TK} 12345
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velocity DRUDES create ${TDK} 12345
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delete_bonds ATOMS multi
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fix TEMP all langevin/drude ${TK} 100. 1256 ${TDK} 20. 13977 zero yes
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fix NPH ATOMS rigid/nph/small molecule iso ${PBAR} ${PBAR} 500.
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fix NVE DRUDES nve
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compute TEMP all temp/drude
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thermo_style custom step cpu etotal ke pe ebond eangle evdwl ecoul elong press vol temp c_TEMP[1] c_TEMP[2]
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thermo 20
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run 2000
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