Acquisition of a Linux Cluster for the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY)

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With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at Hamilton College will acquire a Linux cluster. This equipment will be shared by faculty in the MERCURY (Molecular Education and Research Consortium in Undergraduate computational chemistRY) consortium, comprising Hamilton College, Mount Holyoke, Hobart and William Smith, Connecticut, Truman State, Westminster, University of Rhode Island and the College of Wooster. Examples of systems identified for theoretical treatment include large biomolecular, bioinorganic and inorganic structures as well as studies on solvation dynamics relative to confined frameworks. Methodologies to be employed include high-level ab initio, DFT, molecular dynamics and Monte Carlo simulations.A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" 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. These studies will have a significant impact in a wide number of areas, including biochemistry and materials science.