30 lines
694 B
Plaintext
30 lines
694 B
Plaintext
# ACKS2 Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)
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boundary p p p
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units real
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atom_style charge
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read_data data.water
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variable x index 1
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variable y index 1
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variable z index 1
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replicate $x $y $z
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pair_style reaxff NULL safezone 3.0 mincap 150
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pair_coeff * * acks2_ff.water O H
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neighbor 0.5 bin
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neigh_modify every 1 delay 0 check yes
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velocity all create 300.0 4928459 rot yes dist gaussian
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fix 1 all acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000
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fix 2 all nvt temp 300 300 50.0
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timestep 0.5
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thermo 10
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thermo_style custom step temp press density vol
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run 20
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