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