# Python script (License CC BY 4.0)

# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer

# The DOI will be added upon publication

# Find more on GitHub: https://github.com/lammpstutorials

boundary p p f

units real

atom_style full

bond_style harmonic

angle_style harmonic

pair_style lj/cut/tip4p/long O H O-H H-O-H 0.1546 12.0

kspace_style pppm/tip4p 1.0e-5

kspace_modify slab 3.0

lattice fcc 4.04

region box block -3 3 -3 3 -5 5

create_box 5 box &

bond/types 1 &

angle/types 1 &

extra/bond/per/atom 2 &

extra/angle/per/atom 1 &

extra/special/per/atom 2

labelmap atom 1 O 2 H 3 Na+ 4 Cl- 5 WALL

labelmap bond 1 O-H

labelmap angle 1 H-O-H

region rbotwall block -3 3 -3 3 -4 -3

region rtopwall block -3 3 -3 3 3 4

region rwall union 2 rbotwall rtopwall

create_atoms WALL region rwall

region rliquid block INF INF INF INF -2 2

molecule h2omol water.mol

create_atoms 0 region rliquid mol h2omol 482793

create_atoms Na+ random 15 5802 rliquid overlap 0.3 maxtry 500

create_atoms Cl- random 15 9012 rliquid overlap 0.3 maxtry 500

set type Na+ charge 1

set type Cl- charge -1

include parameters.inc

include groups.inc

delete_atoms random fraction 0.15 yes H2O NULL 482793 mol yes

dump mydmp all image 200 myimage-*.ppm type type &

shiny 0.1 box no 0.01 view 90 0 zoom 1.8

dump_modify mydmp backcolor white &

acolor O red adiam O 2 &

acolor H white adiam H 1 &

acolor Na+ blue adiam Na+ 2.5 &

acolor Cl- cyan adiam Cl- 3 &

acolor WALL gray adiam WALL 3

run 0

write_data create.data nocoeff