# REAX potential for Nitroamines system
# .....

dimension      3
boundary       p p p
units			metal

atom_style		charge

read_data		lammps_11-20.data

mass			1 47.88

pair_style		comb3 polar_off
pair_coeff		* * ffield.comb3 Ti

neighbor		2. bin
neigh_modify		every 10 delay 0 check yes



min_style 		cg 
minimize		1.0e-12  1.0e-18  1000  10000


velocity		all create 300 43459 dist gaussian mom yes
fix             	charge all qeq/comb 1 1e-3 verlet file fq.out 100

thermo          	100
thermo_style		custom step temp etotal press vol lx ly lz 

# should equilibrate much longer in practice


fix					1 all npt temp 300.0 300.0 0.1 iso 1.0 1.0 1.0
timestep        	0.00025
thermo_style    	custom step temp epair etotal press vol lx ly lz 
thermo          	100
dump 				4 all custom 1000 dump_npt_11-20_300.atom id type xs ys zs vx vy vz q

run             	100000   

write_data		data.alpha_300_11-20