units real atom_style full pair_style lj/cut/coul/long 14.92 pair_modify mix arithmetic tail yes kspace_style pppm 1.0e-4 read_data lammps.data velocity all create 323.15 46532 mom yes rot yes dist gaussian timestep 1.0 group CO2 type 1 2 group CH4 type 3 fix 1 CO2 rigid/npt molecule temp 323.15 323.15 100.0 iso 10.0 10.0 1000.0 fix 2 CH4 nvt temp 323.15 323.15 100.0 thermo 100 thermo_style custom step press vol temp etotal emol run 50000