#======General Set=======
units		    metal                                 #Note the Units!!
boundary	    p p p
atom_style	    full                    #Full to include bonds and angles

region whole block 0 40 0 40 0 40 units box
create_box     1         whole  bond/types  1  extra/bond/per/atom 1 extra/special/per/atom 2

bond_style      morse #bond for N2 molecules




mass * 14.0067
#mass * 28.0067

molecule   N2   N2.molecule
bond_coeff   1   9.9064      2.6892  1.097685 

#kspace_style    ewald 1.0e-5
pair_style   lj/cut  10.0
pair_coeff   * *     0.003353611657184     3.263
#=====Neighbor list===============
neighbor       2.0 bin
neigh_modify    check yes


group N2 type 2
compute_modify thermo_temp dynamic yes

compute mdtemp N2 temp
compute_modify mdtemp dynamic yes

variable        N_N2       equal     count(N2)

timestep	        0.001


variable        chem0         equal  20
variable        chem         equal  -${chem0}/96.15
fix   1  N2 gcmc 1 100 100 0 34565 300.0 ${chem} 0.5 mol N2 maxangle  180.0

thermo 100
thermo_style custom  step v_N_N2 temp c_mdtemp pe etotal press

run 4000