# Initialize Simulation

clear
units 		real
dimension	3
atom_style	charge
boundary	p p p 


read_data	data.PyrolysisProject.txt

#Potential Information

pair_style	reax/c NULL
pair_coeff	* * ffield.reax.cho C H O 

#Molecule

molecule	IDF molecule1.txt

region		gesamt block -50 50 -50 50 -50 50

# Fixes 

#fix		1 all deposit 1 0 1 15646452 region gesamt mol IDF
fix 		2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
fix 		3 all nvt temp 0.1 100 50

timestep	0.1

# Output

dump		pyrolysis all image 1 image.*.jpg type type axes yes 0.2 0.02 zoom 3 #view 60 80
dump_modify	pyrolysis acolor 1 gray # C
dump_modify	pyrolysis acolor 2 blue # H
dump_modify	pyrolysis acolor 3 red # O

#dump		pyrolysis all movie 10 movie.mpg type type zoom 3
#dump_modify	pyrolysis acolor 1 gray # C
#dump_modify	pyrolysis acolor 2 blue # H
#dump_modify	pyrolysis acolor 3 red # O

run 20