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Molecular Science Computing FacilityMore:
- Training for software use
- Software Export Control Statement
- High Performance Computing Links
The software available to MSCF users covers a broad range of uses, from applications to job management, compilers, and system software.
Application software includes quantum chemistry packages, climate models, and chemical transport simulations. Among these is the Molecular Science Software Suite, which was developed at PNNL to provide chemists with access to high-performance, massively parallel computers. MS3 has been applied to a number of research projects, including protein modeling for drug design, bioremediation models, and combustion simulation. It was recognized by R&D Magazine as one of the top 100 technologically significant and new processes of 1999.
Details and Links
| Application Software | Including MS3, Insight II, and others |
|---|---|
| Job Management | Scheduling batch jobs and monitoring your allocation of computer time |
| Compilers | Compilers available on each computer |
| System Software | OS, Cluster management; Development software |
| Basis Set Library | Gaussian basis set library for Computational Chemistry programs |