56 lines
1.5 KiB
Plaintext
56 lines
1.5 KiB
Plaintext
# ReaxFF potential for TATB system
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units real
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atom_style charge
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read_data data.tatb
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pair_style reaxff control.reax_c.tatb
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pair_coeff * * ffield.reax C H O N
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compute reax all pair reaxff
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variable eb equal c_reax[1]
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variable ea equal c_reax[2]
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variable elp equal c_reax[3]
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variable emol equal c_reax[4]
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variable ev equal c_reax[5]
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variable epen equal c_reax[6]
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variable ecoa equal c_reax[7]
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variable ehb equal c_reax[8]
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variable et equal c_reax[9]
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variable eco equal c_reax[10]
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variable ew equal c_reax[11]
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variable ep equal c_reax[12]
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variable efi equal c_reax[13]
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variable eqeq equal c_reax[14]
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neighbor 2.5 bin
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neigh_modify delay 0 every 5 check no
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fix 1 all nve
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fix 2 all qeq/shielded 1 10.0 1.0e-6 100 reaxff
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fix 4 all reaxff/bonds 5 bonds.reaxff
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variable nqeq equal f_2
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thermo 5
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thermo_style custom step temp epair etotal press &
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v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa &
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v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq
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timestep 0.0625
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#dump 1 all custom 100 dump.reaxff.tatb id type q x y z
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#dump 2 all image 5 image.*.jpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 5 movie.mpg type type &
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# axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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fix 3 all reaxff/species 1 5 5 species.tatb
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run 25
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