units real atom_style full dimension 3 boundary p p p read_data data.rigid-tip4p pair_style lj/cut/coul/long 10.0 kspace_style pppm 1.0e-4 pair_coeff 1 1 0.2106 3.166 pair_coeff * 2 0.0000 0.0000 pair_coeff * 3 0.0000 0.0000 fix 1 all rigid/nvt molecule temp 300.0 300.0 100.0 neighbor 2.0 bin neigh_modify exclude type 1 2 neigh_modify exclude type 1 3 neigh_modify exclude molecule all neigh_modify delay 4 every 2 one 2048 page 204800 timestep 0.5 thermo_style custom step temp epair evdwl ecoul press thermo 10 run 100