#added tail correction
variable        t equal 353
variable        p equal 137.90
variable 	seed equal 31798.0000
variable	phi equal 0.4999
variable	x equal 44.83

units           metal
atom_style      full 
boundary 	p p p

pair_style      lj/cut 14.0
bond_style	harmonic

read_data	C2_bulk_10.txt
molecule	ethane C2H6.txt 

special_bonds	lj 1.0 0.0 0.0 angle no dihedral no
group		gas type 1

region          cv block 0.0 $x 0.0 $x 0.0 $x units box side in

pair_modify     mix arithmetic
pair_modify     tail yes

neighbor        1.5 bin
neigh_modify    every 1 delay 0

velocity        gas create $t ${seed} mom yes rot yes dist gaussian

minimize        1.0e-8 1.0e-8 100000 1000000
compute         allperatom gas stress/atom NULL
compute         allp gas reduce sum c_allperatom[1] c_allperatom[2] c_allperatom[3]
variable        allpress equal -(c_allp[1]+c_allp[2]+c_allp[3])/(3*vol)
compute		mdtemp gas temp
compute_modify  mdtemp dynamic yes

###### GCMC ###############################################################

fix 		sh gas shake 1.0e-8 200 0 b 1 t 1 m 15.035 mol ethane

fix             GC gas gcmc 100 200 500 0 ${seed} $t -4.607 0.05 mol ethane shake sh region cv pressure $p fugacity_coeff ${phi} group gas full_energy

variable        nm equal count(gas)/2
thermo_style    custom step vol v_nm c_mdtemp v_allpress etotal
thermo_modify   format float %24.8g

thermo          1
timestep        0.0001
run             1000