# ReaxFF potential for TATB system
# this run is equivalent to reax/in.reax.tatb,

units		real

atom_style	charge
read_data	data.tatb

pair_style      reax/c control.reax_c.tatb
pair_coeff      * * ffield.reax C H O N

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
fix   		4 all reax/c/bonds 5 bonds.reaxc

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.reaxc.tatb id type q x y z

#dump		1 all image 5 image.*.jpg type type &
#		axes yes 0.8 0.02 view 60 -30
#dump_modify	1 pad 3

fix 		3 all species 1 5 5 species.tatb

run		25
