###________________### ### initialization ### ###________________### units real atom_style atomic dimension 3 ###___________________________________### ### create 3d lattice, set up the box ### ###___________________________________### lattice sc 2.0 origin 0.5 0.5 0.5 region simbox block 0 10 0 10 0 50 create_box 2 simbox create_atoms 2 region simbox region bubble block 0 10 0 10 20 30 set region bubble type 1 group methanes type 1 group waters type 2 ###________________________________### ### system settings and parameters ### ###________________________________### mass 1 16 ### methanes - 16 g/mol mass 2 18 ### waters - 18 g/mol newton on pair_style sw pair_coeff * * MeWa.sw Me Wa timestep 1 ###default is 1.0 fs neighbor 2.0 bin ###default is 2.0 bin min_style cg ###default is cg run_style verlet ###default is verlet velocity all create 300.0 5 thermo 100 thermo_style custom step temp press etotal vol dump 1 all atom 100 dump.solubility fix ensemble all npt temp 300.0 300.0 1000 iso 100.0 100.0 5000 ###____________________### ### run the simulation ### ###____________________### run 1000 ###__________________### ### end of simulation### ###__________________###