# LAMMPS Input File
# Licensed under CC BY 4.0
# A Set of Tutorials for the LAMMPS Simulation Package (LiveCoMS, 2025)
# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
# Please cite doi.org/10.33011/livecoms.6.1.3037
# 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