As a service to the research community, we are in the process of making the source for our research codes available from this site. Please remember, however, that these are research codes, and they are therefore are not always well documented, may contain bugs and `dinosaur tracks', and do not in general contain nice GUI's. In return for these codes, we ask that any results be properly referenced and that you share with us any major improvements to the codes.

Molecular Dynamics Code FORTRAN

Description:This code, the directories for which are in the form of a compressed tar file below, performs molecular dynamics simulations. It utilizes several interatomic force models, including classical bond-order potentials for hydrocarbons, carbon, silicon, germanium, and carbon-silicon-germanium alloys, Lennard-Jones potentials, and a tight-binding carbon potential. The routines are reasonably modular, and can therefore be used with other existing codes with some modification. The directories generated by the tar file also contain some sample position files.

Fullerene Tubule Coordinate Generator FORTRAN

Description: This code, written by Dr. John Mintmire of the U.S. Naval Research Laboratory, generates coordinates for fullerene tubules. It prompts the user for the standard two integer tubule notation and the number of unit cells. Two files are generated; one is an xyz format suitable for plotting with xmol, and the other is the proper format for our molecular dynamics code above. The former is generated with the form `cn1xn2.plu" and the latter has the form cn1xn2.xmol, where n1 and n2 are the input integers.

make_tube.f

The following are other web sites with computational materials science source codes available:

http://www.rahul.net/pcm/brenner/
http://www.infoscreen.com/fungimol/
http://cmp.ameslab.gov/cmp/CMP_Theory/cmd/alcmd_source.html
http://www.engr.usask.ca/~macphed/finite/fe_resources/
http://www.dl.ac.uk/TCSC/Software/DL_POLY/main.html
http://cst-www.nrl.navy.mil/people/singh/planewave/v3.0/
http://www.openscience.org
http://dasher.wustl.edu/tinker/