# ReaxFF potential for TATB system

units		real

atom_style	charge
read_data	data.tatb

#     reax args: hbcut hbnewflag tripflag precision
pair_style	reax 6.0 1 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		5
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

#dump		2 all image 5 image.*.jpg type type &
#		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 5 movie.mpg type type &
#		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

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

run		25