in.reax.tatb
caeb58a5eb18lammm-master

in.reax.tatb
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			# REAX potential for TATB system
			# this run is equivalent to GRASP testtatb

			units real

			atom_style charge
			read_data data.tatb

			# N.B. to match reax/c, set hbnewflag = 1
			# reax args: hbcut hbnewflag tripflag precision
			#pair_style reax 10.0 1 1 1.0e-6
			pair_style reax 10.0 0 1 1.0e-6
			pair_coeff * * ffield.reax 1 2 3 4

			compute reax all pair reax

			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

			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 100 dump.reax.tatb id type q x y z

			fix 2 all reax/bonds 25 bonds.reax.tatb

			run 25