units		        real
atom_style	        full
bond_style	        harmonic
angle_style	        harmonic
dihedral_style          harmonic
boundary	        p p p

neighbor 2.0 bin
neigh_modify every 10 delay 0 check yes


pair_style             hybrid lj/cut/coul/cut 12.0  lj/cut/tip4p/cut  9 4 4 7 0.15 12.0 


# ============= read data and parameters files=================

read_data     polyoxo-water.lammps
include       PARM.dat

group  water type 4 9

group ox type 9
group hy type 4

set group ox charge -1.04
set group hy charge 0.52


# ============= Perform minimization==============

minimize 1e-12 1e-25 100000 100000

# ============= Initializing velocities===========

velocity all create 300 198728 dist gaussian mom yes rot yes

timestep 1.0

thermo_style custom step time cpu temp pe ke etotal press vol 
thermo 1000

dump dump_1 all custom 500 dump.lammpstrj id type x y z ix iy iz vx vy vz

# ============= Perform NPT equlibration===========

fix              myshk  water shake 1.0e-5 200 0 b 4 a 7

fix              mynpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0
run              100000
unfix            mynpt