# Bulk TIP4P water units real dimension 3 boundary p p p atom_style full pair_style hybrid lj/cut/coul/long/tip4p 1 2 1 1 0.1250 10.0 10.0 lj/cut 10.0 kspace_style pppm/tip4p 1.0e-5 bond_style harmonic angle_style harmonic read_data data.tip4p pair_coeff * * lj/cut/coul/long/tip4p 0. 0. pair_coeff 1 1 lj/cut/coul/long/tip4p 0.16275 3.16435 pair_coeff 1 3 lj/cut 0.00000 3.16435 neighbor 2.0 multi neigh_modify delay 5 one 1000 group water type 1 2 group OW type 1 timestep 2.0 reset_timestep 0 run_style verlet fix 1 water shake 1e-4 20 500 b 1 a 1 fix 2 all nvt 300.0 300.0 100.0 thermo 100 thermo_style multi dump 1 all atom 1000 dump.water restart 1000 restart.water run 10000