Computational Chemistry Resources

Graduate students with an interest in computational chemistry and chemical biology have access to several state-of-the-art computer facilities including the Advanced Scientific Computation Center (ASCC) which has a parallel cluster of high-speed processors and a fully optimized mathematical library and MPI parallel library. Departmental equipment includes two 64-bit PC-compatible superworkstations, with 16 GB of RAM, running under Windows XP64, a computer cluster with 8 Linux based and 2 Windows based notes (total 20 CPU) with storage capacity over 1 TB, and a four-node Debian Linux cluster, plus workstations for visualization, Red Hat linux boxes, and several PCs. Numerous software programs are available for molecular modeling and visualization, data analysis, and prediction of molecular and materials properties.