39 lines
851 B
Plaintext
39 lines
851 B
Plaintext
units real
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dimension 3
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boundary p p p
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atom_style full
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pair_style lj/cut/coul/long 10.0
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bond_style harmonic
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angle_style harmonic
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read_data data.spce
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molecule h2omol H2O.txt
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### Flexible SPC/E Potential Parameters ###
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### Zhang et al., Fluid Phase Equilibria, 262 (2007) 210-216 ###
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pair_coeff 1 1 0.1502629 3.1169
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pair_coeff 1 2 0.0341116368 2.04845
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pair_coeff 2 2 0.00774378 0.98
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bond_coeff 1 176.864 0.9611
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angle_coeff 1 42.1845 109.4712
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kspace_style pppm 1.0e-4
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fix mywidom all widom 10 20 0 29494 298 mol h2omol
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fix 2 all nvt temp 298.0 298.0 100.0
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neighbor 2.0 bin
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neigh_modify delay 10 every 2 check yes
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#run variables
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timestep 0.5
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thermo 10
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thermo_style custom step etotal pe temp press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3]
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run 100
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