1. In order to promote the potential of our computational chemistry tools, MCCF personnel will set up accounts for our clients on MCCF servers and workstations.
2. Data storage and archiving on the MCCF 11TB RAID file server with backup and transfer options.
3. Machine hosting and administration; depending on available space, the MCCF will provide space, power, cooling and network access and administration for servers that belong to its clients.
4. MCCF provides users with remote login access to its Connect server.
5. The Core maintains licenses and provides access to a variety of modeling software suites, including Modeller for protein homology modeling, AutoDock, Gold and Trpos Sybyl suites for ligand docking and refinement (addition of Accelrys Discovery Studio is anticipated), Gromacs, NAMD/VMD and Amber14 for molecular mechanics and dynamics, the Campari suite for Monte Carlo simulations, Gaussian09 and GaussView for quantum mechanics calculations. The MCCF also maintains a number of programs for visualization and data fitting.
6. The Applications Specialist provides a range of consultation services, from project initiation to completion, in close collaboration with clients, to training and consultation for users who wish to carry out their own calculations. Areas of particular expertise include protein homology modeling, ligand docking and refinement, molecular mechanics and dynamics.
The Extreme Science and Engineering Digital Environment (XSEDE; formerly TeraGrid) offers free high-performance and high-throughput computational resources at NSF-sponsered supercomputer sites. Full researcher allocations are granted through a peer-reviewed merit-based application process (http://www.xsede.org/). The MCCF promotes efforts to utilize the advanced computing power of the NSF sponsored XSEDE. Prospective XSEDE jobs are first evaluated locally for initial algorithm code performance, parameter optimizations and data stream output storage handling using high powered workstation machines. Subsequently, with a refined protocol the investigator submits jobs to XSEDE machines with assistance of the MCCF application specialist Dr. William Knight.