Step 4.  Build a LAMMPS input file with the appropriate potential.

In this example, we provide a LAMMPS-compliant input file.  

This step is done by hand.  The functional forms of the potentials and the numerical values of the parameters are specified here.

Included in the example directory are 

intra_output_001.txt (input, list of types of modes, output from step 3)
input_ethane1.txt (output, LAMMPS input file)


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