Purchase of a Computer Network for Computational Chemistry

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The Department of Chemistry at Columbia University is requesting funds for the upgrade of their departmental computing facilities. The present departmental machines are a Convex C210 and a Vax Cluster, both of which are now hopelessly outdated with regard to computational power. The system proposed here will increase CPU capabilities by more than an order of magnitude, thus facilitating both theoretical and experimental research in computational chemistry. The proposal is based on a workstation farm in operation at the Thomas J. Watson Research Laboratories of IBM that has provided a stable computing environment for the past 1.5 years. The most important feature of a farm is that it can simultaneously satisfy departmental computing needs, serve as a development environment for new theoretical codes and algorithms, provide state of the art graphics and visualization facilities and support research in state of the art applications of parallel processing for the entire department. Work which will be supported with this new computing facility includes: 1) Molecular dynamics and Monte Carlo algorithms for quantum and classical systems; 2) New algorithms for quantum chemistry, quantum dynamics and molecular spectroscopy; 3) High performance parallel free energy perturbation and conformational searching; 4) Ultrafast molecular mechanics. %%% A workstation farm of fast, modern computer workstations is a new way to satisfy the computing needs of chemistry departments. Such a "computer farm" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities and supports research in state-of-the-art applications of parallel processing.