units real atom_style full boundary p p p pair_style lj/class2/coul/long 16.0 read_data argon_box_1.data kspace_style ewald 1.0e-04 molecule 1 argon.molecule group Ar type 1 variable density equal atoms/vol variable specdensity equal v_density/0.6022 fix 1 Ar gcmc 1 100 100 1 29494 87.0 1 0.05 mol argon.molecule pressure 0.4 fugacity 0.999 full_energy thermo_style custom step temp pe press vol v_specdensity run 4000 unfix gcmc