# Equilibration of Bulk CO2 for the System 
log             log.equil
echo            both

units           real  
dimension       3 
boundary        p p p 
atom_style      full

###             INTERACTION
pair_style      lj/cut/coul/long 17
pair_modify     mix arithmetic tail yes
bond_style      harmonic 
angle_style     harmonic 
kspace_style    pppm 1.0e-4
 
###             read configuration
read_data       bulk_CO2_7239.data

group           carbon type 1
group           oxygen type 2
group           CO2    type 1 2

neighbor        2.0 bin  
neigh_modify	every 1 delay 0 check yes one 3000

minimize        1.0e-4  1.0e-6  1000  10000

fix             2 all rigid/nvt molecule temp 10.00 10.00 100.0

velocity 		all create 10 123456789 mom yes rot yes dist uniform


###             Simulation parameters 
timestep        2.0
thermo           1000
thermo_style     custom step temp vol ke pe etotal press density 

#  Output Data
dump            positions all custom 100000 CO2_equilibrated.lammpstrj id mol type q x y z
dump_modify     positions sort id 
dump            nvt all atom 100000 dumpNVT.*.xyz
restart         100000 restartNVTiso.*

run             500000
undump          nvt
write_data      CO2_equilibrated.data