2013-11-05 01:23:01 +08:00
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# Graphene-OH on Cu2O (110) surface
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.comb3-OHCCu
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mass 1 16.0
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mass 2 63.5
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mass 3 1.00
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mass 4 12.0
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mass 5 12.0
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pair_style comb3 polar_off
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pair_coeff * * ffield.comb3 O Cu H C C
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neighbor 2.0 bin
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neigh_modify every 1 delay 0 check yes
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2013-11-26 00:09:34 +08:00
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#dump 1 all cfg 10 *.cfg mass type xs ys zs id type q
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#dump_modify 1 element O Cu H C C
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2013-11-05 01:23:01 +08:00
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fix 1 all nve
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2014-02-02 02:04:52 +08:00
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fix 2 all qeq/comb 10 31e-3 file fq.out
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2013-11-05 01:23:01 +08:00
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz
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thermo_modify norm yes
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velocity all create 300.0 2398378
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thermo 10
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run 100
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