# 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 C F
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

# should equilibrate much longer in practice

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          1
dump            4 all xyz 5000 dumpnpt.xyz
run             10   

unfix           1

fix             1  all nvt temp 100.0 100.0 100.0
thermo_style    custom step temp epair etotal press 
timestep	0.2

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

run		10
