Equipment in the UCI Molecular Modeling Facility
Workstations: The molecular modeling facility has six quad-core Linux workstations with 4GB RAM, and user home directories network mounted from a 8TB file server.
Cluster: The Facility runs a 140-node (2040 core) section of GreenPlanet cluster computer for Physical Sciences. This is by far the preferred place to run non-trivial calculations. Jobs may be prepared on one of the interactive login nodes (gplogin1.ps.uci.edu and gplogin2), then submitted to the cluster's queing system.
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.