What is NWChem?
NWChem provides many methods for computing the properties of molecular and periodic systems using standard quantum mechanical descriptions of the electronic wavefunction or density. Its classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.
NWChem is an Open Source High-Performance Computational Chemistry software which is actively developed by a consortium of developers and maintained by the EMSL located at the Pacific Northwest National Laboratory (PNNL) in Washington State. The code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0).
NWChem software can handle:
- Biomolecules, nanostructures, and solid-state
- From quantum to classical, and all combinations
- Ground and excited-states
- Gaussian basis functions or plane-waves
- Scaling from one to thousands of processors
- Properties and relativistic effects
Using NWChem
To use NWChem, please use the following commands or refer to the sample PBS scripts:
| System | NWChem Version | Command |
|---|---|---|
| HPC2015 | 6.6 | module load nwchem/impi/6.6 |
Citation
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)
Additional Information
NWChem Official Site: https://nwchemgit.github.io/