input.EQUILIBRATE_GRAPHITE.lammps

# This LAMMPS input script simulates a CO2/H2O mixture in a graphene slit
# 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/

variable tem equal 300
# initial
units real
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
improper_style harmonic
boundary p p p
pair_style lj/cut 10.0
pair_modify mix arithmetic tail yes
special_bonds lj/coul 0.0 0.0 0.5 angle yes
# import data
read_data graphite_raw.data
include PARM_FLEXCO2.lammps
# dynamics
fix mynpt all npt temp ${tem} ${tem} 100 x 1 1 1000 y 1 1 1000
timestep 0.5
# output
dump dp1 all atom 1000 graphite.lammpstrj
thermo 1000
# first, equilibrate graphite
run 5000
timestep 2.0
run 5000
write_data graphite.data