# REAX potential for Nitroamines system
# .....
dimension      3
boundary  p p p
units		real

atom_style	charge
read_data	data.FC

pair_style	reax/c NULL
pair_coeff	* * ffield.reax.FC 1 6
neighbor	2. bin
neigh_modify	every 10 delay 0 check no
fix             2 all qeq/reax 1 0.0 10.0 1e-6 reax/c

fix		1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep   0.2
thermo_style custom step temp epair etotal press 
thermo     5000
dump      4 all xyz 5000 dumpnpt.xyz
run        50000
unfix           1

fix            1  all nvt temp 100.0 100.0 100.0

thermo_style custom step temp epair etotal press 
thermo     5000
timestep	0.2

dump		5 all xyz 5000 dumpnvt.xyz
dump            6 all custom 5000 dumpidtype.dat id type x y z 
run		1000000
