units		real	
atom_style	full
pair_style     lj/cut/coul/long 10 12 
kspace_style	pppm 1.0e-4
bond_style     harmonic
angle_style    harmonic
dihedral_style  opls
improper_style  harmonic

read_data	system.data
velocity	all create 300 432567 dist uniform
group          spce type 76 77
group          surf type 90
group          surf include molecule
group          ion type 349
group          mol union surf ion
molecule        h2omol H2O.txt
molecule        surfmol surfmol.template

#create_atoms   0 random 1 31415 NULL  mol surfmol 464563 units box
#create_atoms       349 random 1 4711247 NULL  units box
#group          surf type 90 
#group          surf include molecule
#group          ion type 349
#set type 349 charge 1.0
#group          mol union surf ion

include "system.in.settings"
special_bonds   lj/coul 0.0 0.0 0.5

neighbor        2.0 bin
neigh_modify	every 1 delay 0 check yes
minimize       1.0e-5 1.0e-7 2000 1000
fix             wshake  spce  shake 0.0001 50 0 b 1 a 1 mol h2omol
fix		2 all nvt temp 300.0 300.0 100.0


timestep	1.0

thermo_style    one
thermo		100

run		10000

#create_atoms   0 random 1 31415 NULL  mol surfmol 464563 units box
#create_atoms       349 random 1 4711247 NULL  units box
#group          surf type 90
#group          surf include molecule
#group          ion type 349
#set type 349 charge 1.0
#group          mol union surf ion
#unfix wshake
#minimize       1.0e-5 1.0e-7 10000 10000
#fix             wshake  spce  shake 0.0001 50 0 b 1 a 1 mol h2omol

#write_dump     all custom dump_aftermin.*.file id proc mol type x y z vx vy vz fx fy fz modify sort id
#dump             1 all custom 10 dump_test_*.lammpstrj id mol type x y z vx vy vz fx fy fz
#dump_modify     1 sort id

run 10000

write_data      system_rerun.data
clear