# MD Simulation with LAMMPS Package
# Initialization
dimension	3
boundary	p p p
units           real
atom_style      full

# Atom Definitions
read_data       data.data

# MD simulation settings
pair_style      reax/c NULL
pair_coeff      * * Potential.txt C H O
fix             0 all qeq/reax 100000 0.0 10 1.0e-1 reax/c
thermo_modify   lost ignore
thermo_modify   lost/bond ignore
delete_atoms    overlap 0.3 all all
thermo_modify   lost ignore
thermo_modify   lost/bond ignore
min_style       cg
minimize        0.1 0.1 10000 10000
thermo		   10
fix            1 all npt temp 300 300 100 iso 1 1  100
thermo         10
thermo_style   custom step temp enthalpy density
timestep       0.01
#fix            1 all reaxff/species 100 1000 100000 species.out
dump           1 all xyz 1000 dumpo.xyz
dump_modify    1 element C H O

# Run a Simulation 1 
thermo_modify   lost ignore
thermo_modify   lost/bond ignore
run            100

# Run a Simulation 2 
unfix          1
undump         1
fix            2 all nve
fix            3 all addforce 0.00324 0.00324 0.00324
dump           2 all xyz 1000 dump2.xyz
dump_modify    2 element C H O
thermo_modify   lost ignore
thermo_modify   lost/bond ignore
run            1000000000