# LAMMPS input file
variable	fname string water_ethanol_box_3000_0.15
log		${fname}.log

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 8
kspace_style pppm/tip4p 1e-5
pair_modify mix geometric
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.5

neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes one 10000 page 200000

region box block -19.2765 19.2765 -19.2765 19.2765 -38.553 38.553
create_box 6 box &
	bond/types 4 &
	angle/types 3 &
	dihedral/types 1 &
	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

#ボックス内にエタノールを配置
create_atoms 0 random 450 12345 NULL mol eth 23412 overlap 1.5 maxtry 10000

#水分子をボックス内に配置
create_atoms 0 random 2550 67890 NULL mol wat 27668 overlap 1.5 maxtry 10000

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

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

timestep 1.0
thermo_style custom step temp pe ke etotal press density
thermo 10
fix myshk H2O shake 1.0e-5 200 0 b 1 a 1 mol wat

minimize 1.0e-5 1.0e-7 10000 100000

velocity all create 315 4845 mom yes rot yes dist gaussian
run 0
velocity all create 315 4845 mom yes rot yes dist gaussian

fix nptxy all npt temp 315.0 315.0 1000 x 1.0 1.0 1000 y 1.0 1.0 1000

thermo 100
run 5000
unfix nptxy

write_data ${fname}.data