units		real
dimension	3
atom_style	full


pair_style	lj/cut 12.5
bond_style	harmonic
angle_style	cosine/periodic
dihedral_style	harmonic
pair_modify	tail yes mix arithmetic
special_bonds	lj/coul 0.0 0.0 1.0


read_data	irmof-1_GCMC.dat
molecule	co2 co2_GCMC.dat


neighbor	2 bin
neigh_modify	delay 0 every 10 check no

group		mof id 4:571	668:851
group		co2 type 1 2

timestep	0.25

run_style	verlet

velocity	all create 300.0 23482341 mom yes rot yes dist gaussian

fix		myrigidnvt co2 rigid/nvt/small molecule temp 200.0 200.0 100 mol co2
fix_modify	myrigidnvt dynamic/dof yes

fix		mygcmc co2 gcmc 10 100 0 0 23482341 300.0 0.0 1.0 mol co2 pressure 10
fix_modify	mygcmc dynamic/dof yes


#tfac_insert 1.5 group co2 pressure 50

variable	carbon atom "type==1"
variable	oxygen atom "type==2"

group		carbon dynamic all var carbon
group		oxygen dynamic all var oxygen

variable	nC equal count(carbon)
variable	nO equal count(oxygen)

variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable	racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)


compute_modify	thermo_temp dynamic/dof yes
thermo_style	custom  v_iacc v_dacc v_tacc v_racc v_nC v_nO
thermo_modify	flush yes line multi
thermo		100


run		50000

dump		1 all custom 500 dump.lammpstrj id x y z vx vy vz
dump_modify	1 flush yes


compute		MSD all msd
fix		MSD_OUTPUT all ave/correlate 1 2500 5000 c_MSD[*] file msd_lj.out ave running


run		5000