units real boundary p p p timestep 0.5 atom_style full molecule water water.mol region simulation_box block 0.0 750.0 0.0 750.0 0.0 750.0 create_box 2 simulation_box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 create_atoms 0 random 1 78098424 NULL mol water 6942345 pair_style lj/cut/coul/long 8.0 pair_coeff 1 1 0.1521 3.1507 pair_coeff 1 2 0.0 0.0 pair_coeff 2 2 0.0 0.0 bond_style harmonic bond_coeff 1 450 0.9572 angle_style harmonic angle_coeff 1 55 104.52 special_bonds charmm kspace_style pppm 1.0e-4 mass 1 15.999 mass 2 1.008 group fluid type 1 2 variable water equal count(fluid)/3 thermo 10 thermo_style custom step temp epair emol etotal press v_water dump dump all atom 10 gcmc.lammpstrj fix nvt all nvt temp 300.0 300.0 50.0 fix shake all shake 0.0001 20 0 b 1 a 1 mol water fix gcmc fluid gcmc 10 100 100 0 73050692 300.0 -10.67 0.1 mol water maxangle 180.0 shake shake compute_modify thermo_temp dynamic yes thermo yes velocity all create 300.0 20934509 rot yes dist gaussian units box temp thermo_temp run 100000