Fujitsu/ANU (Area 3) Computational Chemistry Project

The Area 3 project was established in 1989 as a collaborative R&D arrangement between the ANU Supercomputer Facility and Fujitsu Japan. The project's original focus was porting and tuning of application codes for Fujitsu supercomputer systems. The application codes, although primarily associated with chemistry, also covered other areas like basic numerical software and climate modeling.

In 1996 the project was re-focused to concentrate on a limited set of computational chemistry codes, and the use of these codes in a "grand challenge" application project. The latter is in the area of enzyme reaction modeling, and is in collaboration with Dr Jill Gready and her group in the John Curtin School of Medical Research (JCSMR).

The goals of the project are to produce highly optimised versions of a number of popular computational chemistry packages, and to use these in performing simulations of enzyme mechanisms using a number of approaches. These approaches include hybrid quantum mechanics/molecular mechanics (QM/MM), linear-scaling QM, large fragment complexes and implicit solvent models. The QM calculations are being performed using the Gaussian ab initio QM package, with point-charge QM/MM calculations coupled with the Amber MM force field. The computational chemistry packages of interest have included:

• Quantum Chemical: G98
• Force Field: Amber and X-Plor
• AMBER on Fujitsu Computers: Installation

Work is conducted on Fujitsu VPP series vector systems and Primepower parallel SPARC-based systems.

Further Information

For further information on the project or please contact Bob.Gingold@anu.edu.au