#======General Set=======
units		    real                              
boundary	    p p p
atom_style	    full                    #Full to include bonds and angles
bond_style      class2 
angle_style     class2 
region whole block 0 40 0 40 0 40 units box
create_box  2  whole  bond/types 1 angle/types 1 extra/bond/per/atom 2  extra/angle/per/atom 2 extra/special/per/atom 2

mass 1 15.999400
mass 2 1.007970

molecule   water   watercell2.molecule 
#special_bonds lj/coul 0 0 1 extra 2


pair_style lj/cut/coul/cut 12.5 
pair_coeff  1 1   0.1553         3.166       # ow
pair_coeff  2 2   0.0            0.0         # hw
bond_coeff   1    1.0      554.13   0.0     0.0 
angle_coeff  1    109.47   45.76   0.0   0.0
angle_coeff  1    bb       0.0  0.0   0.0
angle_coeff  1    ba       0.0  0.0   0.0  0.0


neighbor       2.0 bin
neigh_modify    check yes

compute_modify thermo_temp dynamic yes

group water_group type 1 2
variable        N_water       equal     count(water_group)/3


dump pre all custom 100 ./dump/N.* id type x y z 

timestep	    1
thermo 100
thermo_style custom  step v_N_water temp pe etotal press


fix          1    water_group shake 0.0001 10 100 t 1 2  b 1 a 1 mol water
fix          3    water_group gcmc 100 100 100 0 34565 300.0 10.0 1.0 mol water shake 1 maxangle 90.0 tfac_insert 3 full_energy

run 40000