include "system.in.init" read_data "system.data" include "system.in.settings" include "system.in.charges" variable T equal 305.0 variable P equal 1.0 neighbor 3.0 bin neigh_modify every 1 delay 0 check yes timestep 1.0 group spce type 76 77 molecule h2omol H2O.txt minimize 1.0e-5 1.0e-7 2000 1000 fix Rigid spce shake 0.0001 50 0 b 1 a 1 mol h2omol #fix fxnpt all npt temp $T $T 100.0 iso $P $P 1000.0 drag 0.2 thermo 1000 thermo_style custom step temp epair emol etotal press vol fmax fnorm fix fixnpt all press/berendsen iso $P $P 1000.0 fix fxnvt all nvt temp $T $T 100.0 run 5000000