25 lines
505 B
Plaintext
25 lines
505 B
Plaintext
# REAX potential for Fe/O/H system
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# .....
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units real
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atom_style charge
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read_data data.FeOH3
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pair_style reaxff lmp_control
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pair_coeff * * ffield.reax.Fe_O_C_H H O Fe
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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 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
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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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thermo 100
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#dump 1 all atom 30 dump.reax.feoh
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run 3000
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