# LAMMPS input file

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

pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 10.26
pair_modify mix geometry
kspace_style pppm/tip4p 1e-5
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.5

region box block -11.825 11.825 -11.825 11.825 -23.65 23.65
create_box 8 box &
	bond/types 5 &
	angle/types 6 &
	dihedral/types 4 &
	extra/bond/per/atom 10 &
	extra/angle/per/atom 10 &
	extra/dihedral/per/atom 10 &
	extra/special/per/atom 10

molecule wat water.mol
molecule eth ethanol.mol

create_atoms 0 random 40 12345 NULL mol eth 454756 overlap 1.5 maxtry 1000
create_atoms 0 random 760 67890 NULL mol wat 27668 overlap 1.5 maxtry 1000

include mass.lammps
include ethanol.parm
include water.parm

group H2O type 1 2
group ETH type 3 4 5 6 7 8

fix myshk H2O shake 1.0e-5 200 0 b 1 a 1 mol wat
fix mynvt all nvt temp 298 298 100

thermo       10

minimize 1.0e-5 1.0e-7 10000 100000

velocity all create 298 48455 mom yes rot yes

thermo 1000

run 50000

write_data water-ethanol_vel.data