next up previous contents
Next: Example-2 MD of butane Up: Examples Previous: Examples


Example-1 MD of butane

This is the same example used in section Basics

The full list of files can be found in music/tests directory.

In this simulation butane molecules in gas phase is considered. This is a very simple example for demonstrating music MD. The butane molecules are modeled using the united atom model with methyl and methylene groups. Molecules interact with each other through Lennard Jones interactions. There are intramolecular potentials for bond stretching, bond bending and bond torsion. The post code analysis is used to get diffusivities energy averages etc.

Some of the input files and output files are listed below.


next up previous contents
Next: Example-2 MD of butane Up: Examples Previous: Examples
Last edited by Shaji Chempath on: 2008-06-26