# 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

units real
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
pair_style lj/cut/coul/long 10
kspace_style ewald 1e-5
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 1.0 angle yes

region box block -30 30 -15 15 -15 15
  create_box 8 box &
  bond/types 7 &
  angle/types 8 &
  dihedral/types 4 &
  extra/bond/per/atom 3 &
  extra/angle/per/atom 6 &
  extra/dihedral/per/atom 10 &
  extra/special/per/atom 14

include parameters.inc

molecule h2omol water.mol
create_atoms 0 random 700 87910 NULL mol h2omol 454756 overlap 1.0 maxtry 50

group H2O type OW HW
minimize 1.0e-4 1.0e-6 100 1000
reset_timestep 0

fix mynpt all npt temp 300 300 100 iso 1 1 1000

dump viz all image 250 myimage-*.ppm type type &
  shiny 0.1 box no 0.01 view 0 90 zoom 3 size 1000 500
dump_modify viz backcolor white &
  acolor OW red acolor HW white &
  adiam OW 3 adiam HW 1.5

thermo 500
thermo_style custom step temp etotal vol density

timestep 1.0
run 15000

write_restart water.restart
# write_data water.data # uncomment to write a .data file as well