variable	Th equal 340.0
variable	Tc equal 290.0

dimension 3
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 geometric
kspace_style pppm/tip4p 1e-5
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.5

neighbor 11.1 bin
neigh_modify delay 0 every 1 check yes one 10000 page 200000

read_data water-ethanol_vel.data

molecule wat water.mol
molecule eth ethanol.mol

timestep 2.0

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 mynve all nve

variable	Z0 equal zlo
variable	Z1 equal zlo+(zhi-zlo)*0.015
variable	Z2 equal zlo+(zhi-zlo)*0.485
variable	Z3 equal zlo+(zhi-zlo)*0.515
variable	Z4 equal zlo+(zhi-zlo)*0.985
variable	Z5 equal zhi

region		hot1 block INF INF INF INF ${Z0} ${Z1}
region		cold block INF INF INF INF ${Z2} ${Z3}
region		hot2 block INF INF INF INF ${Z4} ${Z5}

compute		Thot1 all temp/region hot1
compute		Thot2 all temp/region hot2
compute		Tcold all temp/region cold

fix 		hot1 all langevin ${Th} ${Th} 100.0 59804  tally yes 
fix 		hot2 all langevin ${Th} ${Th} 100.0 59804  tally yes 
fix		cold all langevin ${Tc} ${Tc} 100.0 287859 tally yes 
fix_modify	hot1 temp Thot1
fix_modify	hot2 temp Thot2
fix_modify	cold temp Tcold

# Compute chunk for temperature profile along z-axis
compute temp_chunks all chunk/atom bin/1d z lower 0.1 units box
fix temp_profile all ave/chunk 5000 100 500000 temp_chunks vx vy vz temp adof 2.14 file temp_profile.dat   

# Compute chunk for density profile along z-axis for ethanol
compute ethanol_density ETH chunk/atom bin/1d z lower 0.1 units box
fix ethanol_density_profile ETH ave/chunk 5000 100 500000 ethanol_density density/number file ethanol_density_profile.dat

# Compute chunk for density profile along z-axis for water
compute water_density H2O chunk/atom bin/1d z lower 0.1 units box
fix water_density_profile H2O ave/chunk 5000 100 500000 water_density density/number file water_density_profile.dat

thermo 500000
run 50000000

write_data water_ethanol_box_final.lmp