Gezelter Group Software
Software Developed in the Gezelter Group

Most of the software we develop to carry out our research is made available to the entire scientific community for free. We do this for a number of reasons:

  1. Some of the code we have developed may prove useful to other researchers.

  2. It is important allow skeptical inquiry into the methods we used to obtain results. The only way to do this is to provide the code itself.
Many links to scientific software (and discussions on a wide range of other topics) can be found at The OpenScience Project, which is also run by Dr. Gezelter.
OpenMD
OpenMD is our group's primary molecular dynamics code and is available with a permissive open source license.

OpenMD web pages: openmd.org

Browse the Subversion repository: OpenMD
OpenMD
Jmol
Jmol is a Java-based viewer for computational chemistry. I've handed development of Jmol over to a group of very talented Java programmers. Jmol is available under the GNU public license.

Jmol web pages: http://jmol.sf.net

Browse the Subversion repository: Jmol
Jmol
Tilted RSA
Tilted RSA is a code which can perform Random Sequential Adsorption simulations on extremely simple models for molecules which land on Gold surfaces.

A good place to read about this program is the following article: Matthew A. Meineke and J. Daniel Gezelter, "A Random Sequential Adsorption model for the differential coverage of Gold (111) surfaces by two related Silicon phthalocyanines," J. Phys. Chem. B 105, 6515-6519 (2001).

Download: tilted_RSA-1.0.1.tar.gz
Tilted RSA
xyz2pov
xyz2pov is a program which translates standard xyz trajectory files into scripts which can be rendered with the ubiquitous PovRay rendering engine.

We have compiled the source code on Linux and Mac OS X with no problems. See the README file for instructions on compiling and running the program.

Download: xyz2pov-1.0.tar.gz
xyz2pov