# therm-h2o.in

### General MD-Settings ###
units		real
atom_style	full
timestep	2.0
boundary	p p p
read_data	h2o.data
replicate	2 2 1
group		H type 1
group		O type 2 
set		group H charge 0.417 
set		group O charge -0.834
neigh_modify	delay 2 every 1
thermo_style	one
thermo		250
dump		1 all atom 250 therm-h2o.lammpstrj

### Thermalization with Tip3p ###
pair_style	lj/charmm/coul/charmm 10.0 12.0
#pair_style 	lj/cut/coul/cut 10.0
pair_coeff      1 1 0.0460 0.4000
pair_coeff	1 2 0.0836 1.7753 
pair_coeff	2 2 0.1521 3.1507
bond_style	harmonic
bond_coeff	1 450 0.9572
angle_style	charmm
angle_coeff	1 55 104.52 0.0 0.0
pair_modify	mix arithmetic
special_bonds   charmm

fix		fshk all shake 1e-6 500 0 b 1 a 1
fix		fnvt all nvt temp 300.0 300.0 200.0
run		10000
write_restart	h2o-final.restart