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Welcome to the Wales group software wiki!

For info on compiling our code from the source tarball, see the cmake page.

This wiki was originally intended to replace our latex2html documentation but that project has been abandoned for now. For information on keywords, please see the program websites linked from our Software page here.

Group Software

All of our software is freely available under the GPL. However, there are cases when we interface to commercial codes such as AMBER and CHARMM. These files are absent from the source tarball. If you do have a license, please contact Professor Wales for access to a full version. We work on three separate programs:

  • GMIN: A program for finding global minima and calculating thermodynamic properties from basin-sampling.

GMIN employs the basin-hopping algorithm described by Wales and Doye (J. Phys. Chem. A, 101, 5111, 1997[1]) to locate global minima on a potential energy surface. Many potentials are included. The latest version also includes an implementation of basin-sampling as described in T.V. Bogdan, D.J. Wales and F. Calvo (J. Chem. Phys., 124, 044102, 2006[2]).

  • OPTIM: A program for optimizing geometries and calculating reaction pathways

The geometry optimization scheme in OPTIM is based on eigenvector-following and was originally built from the optimizer in the ACES package written by Prof. John F. Stanton. OPTIM has analytic first and second derivatives coded for dozens of empirical potentials, and can also treat systems involving periodic boundary conditions and solve general optimization problems such as least squares fits.

  • PATHSAMPLE: A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis.

Helpful Software

We have developed many scripts within the group to use in conjunction with our software - all of which are provided here. We also use other programs which are linked below:

Contact details

If you have something to add to this wiki, or would like to contribute code, please get in touch with Professor Wales.