# Sample LAMMPS input script for the energy minimization of isobutane (methylpropane) (C4H10)
# This file is used with the Isobutane.dat file and the MEAM parameter files.
# Reference: Physical Chemistry Chemical Physics, 16(13) (2014):6233-6249.
# Will reproduce the uncorrected MEAM value for Isobutane in Table 3, Column 4 of the paper.
# Contact: nouranian@gmail.com (Dr. Sasan Nouranian) 

clear
units metal
boundary p p p
atom_style atomic
read_data Isobutane.dat

pair_style meam
pair_coeff * * Nouranian_CH_library.meam C H Nouranian_CH.meam C H

dump coord all custom 1 Isobutane.dump id type x y z

minimize 1e-25 1e-25 10000 10000
