Cluster And Grid Infrastructure For Computational Chemistry And Biochemistry

Publication
Baldridge, K. K., Sudholt, W., Greenberg, J., Amoreira, C., Potier, Y., Altintas, I., Birnbaum, A., Abramson, D. A., Enticott, C. M., Garic, S., 2006, Cluster and grid infrastructure for computational chemistry and biochemistry, in Parallel Computing for Bioinformatics and Computational Biology, eds Albert Y. Zomaya, John Wiley & Sons, NJ USA and Canada, pp. 531-550.
Abstract
Many computational chemists requiring significant and relatively flexible resources have turned to parallel clusters to solve increasingly complex problems. Evolving hardware technology and grid resources present new opportunities for chemistry and biology, yet introduce new complexity related to grid, web and computational difficulties. Here, we describe our experience in using the GAMESS quantum chemistry program on clusters and our utilization of evolving portal, grid and workflow technologies to solve problems that cannot be solved on individual machines.
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