input.lammps

# This LAMMPS input script simulates the dissolution of a salt crystal in water
# Tested with the 30Jul2021 version of LAMMPS
# Written by Simon Gravelle (https://simongravelle.github.io/)
# Find more scripts here: https://github.com/simongravelle/lammps-input-files
# LAMMPS tutorials for beginners: https://lammpstutorials.github.io/

units real
atom_style full
bond_style harmonic
angle_style harmonic
boundary p p p
pair_style lj/cut/tip4p/long 1 2 1 1 0.105 12.0
kspace_style pppm/tip4p 1.0e-4

read_data data.lammps
include PARM.lammps

group wat type 1 2 # O = type 1 and H = type 2
group salt type 3 4 # Na = type 3 and Cl = type 4

timestep 1.0
fix myshk wat shake 1.0e-4 200 0 b 1 a 1
fix mynpt all npt temp 360 360 100 iso 1 1 1000
fix myrct salt recenter INIT INIT INIT

dump dp1 all atom 50000 dump.lammpstrj
thermo 5000

run 25000000