Instrumentation
The Department of Chemistry has four computer clusters available for computational chemistry and biomolecular simulations. These include an Apple Xserve cluster with 84 quad-core and 20 eight-core Xeon processors and state-of-the-art graphics terminals, an Apple Xserve G5 64-processor cluster, and two Linux-based 20-processor clusters. In addition, there are six dual-processor Power Mac G5 workstations and 15 dual-core Intel workstation for additional computations and 3-D molecular graphics. The large scale simulations on these computer systems are mainly employing Gaussian03, Gausian09 and Spartan programs for quantum chemistry, CHARMM and Q programs for molecular dynamics, and Mathematica 6.0.3 software for statistical and physical applications.
