# REAX potential for TATB system
# this run is equivalent to GRASP testtatb

units		real

atom_style	charge
read_data	data.tatb

pair_style	reax 10.0 1.0e-6
pair_coeff	* * ffield.reax 1 2 3 4

neighbor	2.5 bin
neigh_modify	delay 0 every 5 check no

fix		1 all nve

thermo		1
thermo_style	custom step temp evdwl ecoul pe ke etotal press

timestep	0.0625

dump		1 all atom 25 dump.reax.tatb
dump_modify	1 scale no
fix 		2 all reax/bonds 25 bonds.reax.tatb

run		25
