# SPC/E water box benchmark units real atom_style full boundary p p p pair_style lj/cut/coul/long 10.5 10.5 pair_modify mix arithmetic kspace_style ewald 1.0e-4 read_data ../data.water bond_style harmonic angle_style harmonic dihedral_style none improper_style none bond_coeff 1 553.0000 1.000 angle_coeff 1 55.0 109.47 neighbor 2.0 bin neigh_modify every 2 delay 0 check yes velocity all create 298.15 432567 dist gaussian fix 1 all shake 0.0001 20 0 b 1 a 1 thermo_style custom step time etotal temp pe ke evdwl ecoul ebond eangle elong vol thermo 100 fix 2 all npt temp 298.15 298.15 100.0 iso 0.986923 0.986923 1000.0 timestep 1.0 run 1000000