forked from lijiext/lammps
36 lines
806 B
Plaintext
36 lines
806 B
Plaintext
# REAX potential for Nitroamines system
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# .....
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dimension 3
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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.FC
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pair_style reax/c NULL
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pair_coeff * * ffield.reax.FC C F
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neighbor 2. bin
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neigh_modify every 10 delay 0 check no
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fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c
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# should equilibrate much longer in practice
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fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
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timestep 0.2
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thermo_style custom step temp epair etotal press
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thermo 1
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dump 4 all xyz 5000 dumpnpt.xyz
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run 10
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unfix 1
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fix 1 all nvt temp 100.0 100.0 100.0
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thermo_style custom step temp epair etotal press
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timestep 0.2
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#dump 5 all xyz 5000 dumpnvt.xyz
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#dump 6 all custom 5000 dumpidtype.dat id type x y z
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run 10
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