# Matrim_equil
clear
units		        real
boundary             p p p
atom_style	        full

#FORCE FIELD

pair_style        lj/cut/coul/cut 10
#pair_modify 	    mix arithmetic

special_bonds     amber
bond_style      	harmonic
angle_style    	harmonic
dihedral_style 	harmonic
improper_style 	cvff


#dataorrestart
read_data MFI.data
#PairParameters
pair_coeff 1 3 0.143525 3.79
#Neighbor
neighbor	       2.0 bin
neigh_modify       every 1 delay 4 check yes page 100000000 one 100000



#GROUP


molecule co2 ethane.txt
neighbor	        2.0 bin
#COMPUTE

#compute        myTemp mobile temp


thermo_style custom step atoms vol ebond emol evdwl etail
#thermo_modify temp myTemp 
thermo 1000

#minimize        1.0e-2 1.0e-1 100 1000

#velocity all create 308.0 4928459 rot yes dist gaussian 
group CO2 molecule > 81
# First cycle
fix    3 CO2 gcmc 1 440000 200000 0 1231 298.0 -10.0 0.5 mol co2 maxangle 120 pressure 0.1 full_energy
run 1

variable A equal f_3[1]
print "displacement_attempts $A"
variable B  equal f_3[2]
print "displacement_successes $B"
variable C  equal f_3[3]
print "insertion_attempts $C"
variable D  equal f_3[4]
print "insertion_successes $D"
variable E  equal f_3[5]
print "deletion_attempts $E"
variable F  equal f_3[6]
print "deletion_successes $F"
variable G  equal f_3[7]
print "rotation_attempts $G"
variable H  equal f_3[8]
print "rotation_successes $H"
unfix 3


 
#fix	1 CO2 shake 0.0001 1 5 t 11 14 b 19 a 33