# ReaxFF potential for TATB system # this run is equivalent to reax/in.reax.tatb, echo log units real boundary p p p atom_style charge read_data NH3.data pair_style reax/c NULL safezone 1.6 mincap 100 pair_coeff * * ffield.reax H N O compute reax all pair reax/c variable eb equal c_reax[1] variable ea equal c_reax[2] variable elp equal c_reax[3] variable emol equal c_reax[4] variable ev equal c_reax[5] variable epen equal c_reax[6] variable ecoa equal c_reax[7] variable ehb equal c_reax[8] variable et equal c_reax[9] variable eco equal c_reax[10] variable ew equal c_reax[11] variable ep equal c_reax[12] variable efi equal c_reax[13] variable eqeq equal c_reax[14] neighbor 2.0 bin fix 1 all nvt temp 500 500 100.0 fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c fix 3 all reax/c/species 1 10 1000 species.tatb fix 4 all reax/c/bonds 4000 bonds.reaxc thermo 5000 thermo_style custom step temp epair etotal press & v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa & v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq timestep 0.25 dump 1 all custom 1000 paho2.lammpstrj id type q xu yu zu ix iy iz dump_modify 1 element H N O restart 1000 coro-oh.restart run 800000