units             metal
atom_style        full 
boundary          p p p


variable          mu              equal 0


molecule 	  DI dimer.mol

region            box block -20 20 -20 2- -20 20  units box
create_box        2 box 

#create_atoms      0 single 0 0 0 mol DI 1

mass              1 16
mass              2 12

group             dimer type 1 2
group		  g1 type 1 
group 		  g2 type 2
 
pair_style 	lj/cut 9.0

pair_coeff	* * 0.01 3.0

neigh_modify 	exclude molecule dimer
 
timestep          0.002

#compute         mdtemp dimer temp
#compute_modify  mdtemp dynamic yes
compute_modify  thermo_temp dynamic yes

fix 		1 dimer rigid/small molecule langevin 300 300 1 123456
fix 		2 dimer gcmc 100 1 1 0 123456 300 ${mu} 0.1 mol DI region box grouptype 1 g1 grouptype 2 g2

#fix_modify      1 temp mdtemp
#fix_modify      3 temp mdtemp
#fix_modify      3 temp mdtemp
#fix_modify      1 energy yes
#fix_modify      3 energy yes



thermo_style      custom step atoms temp pe ke etotal press
thermo_modify     flush yes
thermo            100

#dump            1 all dcd 10000 orig_T_${Tf}.dcd
#write_dump      all xyz orig_T_${Tf}.xyz  modify element O C P N H Zn 

dump            mydump dimer xyz 100 dimer.xyz
dump            mydump1 g1 xyz 100 g1.xyz
dump            mydump2 g2 xyz 100 g2.xyz
dump_modify     mydump element O C 
dump_modify     mydump1 element O C 
dump_modify     mydump2 element O C

run		2000000