include "system.in.init"

read_data "system.data"

include "system.in.settings"

include "system.in.charges"

variable T equal 305.0

velocity all create $T 4928459 rot yes dist gaussian

neighbor        3.0 bin

neigh_modify    every 1 delay 0 check yes

timestep        1.0

group spce type 76 77

group oxygen type 76

group hydrogen type 77

minimize        1.0e-5 1.0e-7 1000000 1000000

fix             Rigid spce shake 0.0001 50 0 b 1 a 1

fix             fxnvt all nvt temp $T $T 100.0

dump		    1 all custom 1000 dump_water.lammpstrj id mol type x y z

dump_modify     1 sort id 

compute         WW oxygen group/group hydrogen kspace no pair yes

thermo          1000

thermo_style    custom step c_WW c_WW[1] c_WW[2] c_WW[3]      

run 1000000