# REAX potential for TATB system # this run is equivalent to reax/in.reax.tatb, # if hbnewflag = 1 in in.reax.tatb units real atom_style charge read_data data.tatb pair_style reax/c control.reax_c.tatb pair_coeff * * ffield.reax 1 2 3 4 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 2.5 bin neigh_modify delay 0 every 5 check no fix 1 all nve fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c thermo 1 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 0.0625 dump 1 all custom 1 dump.reax.tatb id type q x y z run 5 run 5 run 5 run 5 run 5 run 5 run 5