Step 5.  Run a LAMMPS simulation of an isolated ethane molecule.

In this example, we run a single molecule simulation.  

Note, for clarity we renamed the input configuration file, config_ethane1.txt.
Previously, this file was called lammps_output_001.txt (from Step 3).

Included in the example directory are 

config_ethane1.txt (input, configuration file from Step 3)
input_ethane1.txt (input, LAMMPS input file from Step 4)
job.sge (job queue file)
log.lammps (output file)
dump.lammpstrj (output trajectory file)

MSE 614
University of Tennessee, Knoxville
David Keffer
dkeffer@utk.edu
February 24, 2016