# do the initial relaxation dimension 3 units real neighbor 6.0 bin neigh_modify delay 2 every 1 check yes boundary p p p kspace_style pppm/tip4p 1.0e-4 kspace_modify order 4 atom_style full pair_style lj/cut/coul/long/tip4p 1 2 1 1 0.1250 10.0 bond_style harmonic angle_style harmonic pair_modify mix arithmetic read_data tip4p.dat pair_coeff 1 1 0.162750 3.16435 pair_coeff 2 2 0.000000 0.0000 pair_coeff 1 2 0.000000 0.0000 bond_coeff 1 140.52 0.9572 angle_coeff 1 62.07052876 104.52 group water type 1 2 # temp controllers compute new1 water temp # equilibrate velocity water create 300.0 482748 temp new1 fix 1 water nvt 300.0 300.0 100.0 drag 0.0 thermo_style custom step temp pe ke etotal epair ebond eangle elong lx ly lz thermo 250 # output thermodynamics every 250 timesteps thermo_modify temp new1 timestep 0.1 dump 1 all xyz 800 collapse.xyz # ID (user assign), group ID (all), xyz style restart 40000 bub.restart run 80000