Computational Chemistry Laboratory

The Molecular Modelling facility at the Institute is extremely well equipped for large scale computations of solution, bulk and surface structure and energetics as well as visualising the results.

At present, the group has the following hardware:

• 1 SGI Altix 3000 supercomputer
• 12 node Beowulf cluster, based on 600 MHz Dec Alpha EV56 processors
• 3 node Beowulf cluster, based on 1.2 GHz Athlon processors
• 6 Silicon Graphics workstations
• 10 Intel Redhat Linux workstations
• 2 Linux boxes for file serving and firewalling

We are also large users of the APAC supercomputer facility in Canberra.

The simulations utilise the following academic codes:

• GULP
• MARVIN
• SIESTA

We play a significant role in the development of all three codes. The results of these simulations are visualised using the free software that we have developed called GDIS, although at times we do use some commercial software (InsightII, Cerius², Materials Studio, CrystalMaker and Spartan).