Equipment in the UCI Molecular Modeling Facility

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1102 Natural Sciences 2 University of California, Irvine, California, 92697-2025 :: phone (949) 824-4097 :: fax (949) 824-8571

Hardware Resources: The molecular modeling facility has six quad-core Linux workstations with 4GB RAM, and user home directories network mounted from a 3TB file server. A ~120-node (~1000 core) cluster computer is by far the preferred place for large calculations.

Software Packages: Various commercial and free software packages are available in the facility. Modeling software ranges from quantum mechanical (Turbomole, Gaussian, GAMESS, Spartan, CP2K) to classical molecular mechanics and dynamics (NAMD, Amber, Maestro/MacroModel). Databases such as the Cambridge Structural Database (CSD) are also available.