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nwchem - Delivering High-Performance Computational Chemistry to Science
- Description:
NWChem aims to provide its users with computational chemistry tools that are
scalable both in their ability to treat large scientific computational
chemistry problems efficiently, and in their use of available parallel
computing resources from high-performance parallel supercomputers to
conventional workstation clusters.
Please cite the following reference when
publishing results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma,
H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong,
"NWChem: a comprehensive and scalable open-source solution for
large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010)
There is currently no serial version built.
Packages
| nwchem-6.5.26243-13.el6.i686
[6 KiB] |
Changelog
by Marcin Dulak (2014-11-15):
- upstream update
- MRCC_THEORY and NWCHEM_LONG_PATHS enabled
- exclude aarch64
- mpich3 on el6
|
| nwchem-6.5.26243-13.el6.x86_64
[6 KiB] |
Changelog
by Marcin Dulak (2014-11-15):
- upstream update
- MRCC_THEORY and NWCHEM_LONG_PATHS enabled
- exclude aarch64
- mpich3 on el6
|