#  pp-water simulation #


boundary	p p p
units           real
atom_style      full    
bond_style      hybrid class2 harmonic
angle_style     hybrid class2 harmonic
dihedral_style  class2
improper_style  class2
pair_style      hybrid lj/class2/coul/long 10 lj/cut/coul/long 8
pair_modify 	shift yes mix geometric
newton		on

read_data	PP-Water.data

group 		ox type 9
group 		hy type 10
group		water type 9 10

set 		group ox charge -0.830
set 		group hy charge 0.415

kspace_style    pppm 1e-4
special_bonds   amber
neighbor	1 bin
neigh_modify    delay 0 every 1 check yes page 1000000
comm_modify	mode single cutoff 10 vel yes

…
…
…