# SPC/E water box benchmark

units		real	
atom_style	full

read_data	data.spce

replicate	2 4 1

pair_style	lj/cut/coul/long 9.8 9.8
kspace_style	pppm 1.0e-4

pair_coeff	1 1 0.15535 3.166
pair_coeff	* 2 0.0000 0.0000	

bond_style	harmonic
angle_style	harmonic
dihedral_style	none
improper_style	none

bond_coeff	1 1000.00 1.000
angle_coeff	1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 0.5

neighbor        2.0 bin
neigh_modify	every 1 delay 10 check yes

fix		1 all shake 0.0001 20 0 b 1 a 1
fix		2 all nvt temp 300.0 300.0 100.0

velocity	all create 300 432567 dist uniform

timestep	2.0

thermo_style    one
thermo		50

run		100