24 lines
393 B
Plaintext
24 lines
393 B
Plaintext
# REAX potential for VOH system
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# .....
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units real
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atom_style charge
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kim_style init Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000
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read_data data.VOH
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kim_style define H C O V
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neighbor 2 bin
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neigh_modify every 10 delay 0 check no
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fix 1 all nve
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fix 3 all temp/berendsen 500.0 500.0 100.0
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timestep 0.25
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#dump 1 all atom 30 dump.reax.voh
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run 300
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