Science Fair Project Encyclopedia
NWChem
NWChem is a computational chemistry software package. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.
Capabilities
- Molecular mechanics
- Molecular dynamics
- Hartree-Fock (Self-consistent field method)
- Density Functional Theory
- Post-Hartree-Fock Perturbation theory methods
External Links
10-26-2009 08:16:03
The contents of this article is licensed from www.wikipedia.org under the GNU Free Documentation License. Click here to see the transparent copy and copyright details
The contents of this article is licensed from www.wikipedia.org under the GNU Free Documentation License. Click here to see the transparent copy and copyright details