single_molecule.lammps

# LAMMPS input file 
# Created using atb2lammps 
# https://github.com/simongravelle/atb2lammps

boundary p p p
units real
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style harmonic
improper_style harmonic
pair_style lj/cut/coul/long 14
kspace_style pppm 1e-5
special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 1.0 angle yes dihedral yes
read_data methane.data
include parm.lammps
minimize 1.0e-5 1.0e-7 1000 10000
reset_timestep 0
fix mynvt all nvt temp 300 300 100
timestep 1.0
dump mydmp all atom 1000 dump.lammpstrj
dump myimg all image 2000 molecule.*.ppm type type & 
size 640 640 box no 0.1 zoom 20 shiny 0.1
dump_modify myimg acolor * gray/white
thermo 1000
run 6000