Open Source High-Performance Computational Chemistry
Tech-X Corporation is pleased to provide an NWChem cloud container in collaboration with UberCloud. NWChem is a set of computational chemistry tools that are able to exploit modern parallel computing environments such as the cloud environments provided by Amazon and Microsoft.
NWChem uses both both quantum and classical methods (and combinations thereof). NWChem has been applied to biomolecules, nanostructures, and solidstate structures. The NWChem set of computational chemistry tools can model both ground and excited states, and includes relativistic effects.
NWChem is developed by a consortium and maintained by the EMSL, located at the Pacific Northwest National Laboratory (PNNL) in Washington State. The source code is distributed as open-source under the terms of the Educational Community License version 2.0 (ECL 2.0), and can be found at the main EMSL site.
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)
NWChem Example Applications
Ayed T, J Pilmé, D Tézé, F Bassal, J Barbet, M Chérel, J Champion, R Maurice, G Montavon, and N Galland. 2016. “211At-Labeled Agents for Alpha-Immunotherapy: On the in vivo Stability of Astatine-Agent Bonds.” European Journal of Medicinal Chemistry 116:156-164. doi:10.1016/j.ejmech.2016.03.082
Douhaya YV, VV Barkaline, and A Tsakalof. 2016. “Computer-Simulation-Based Selection of Optimal Monomer for Imprinting of Tri-O-Acetyl Adenosine in a Polymer Matrix: Calculations for Benzene Solution.” Journal of Molecular Modeling 22:Article no. 154. doi:10.1007/s00894-016-3030-0
Boschen JS, J Lee, TL Windus, JW Evans, and D-J Liu. 2016. “Size Dependence of S-bonding on (111) Facets of Cu Nanoclusters.” The Journal of Physical Chemistry C 120:10268-10274. doi:10.1021/acs.jpcc.6b00829
Deb N, B Li, M Skoda, S Rogers, Y Sun, X Gong, A Karim, BG Sumpter, and DG Bucknall. 2016. “Harnessing Structure–Property Relationships for Poly(alkyl thiophene)–Fullerene Derivative Thin Films to Optimize Performance in Photovoltaic Devices.” Advanced Functional Materials 26:1908-1920. doi:10.1002/adfm.201502653
Fox SJ, MHUT Fazil, C Dhand, M Venkatesh, ETL Goh, S Harini, C Eugene, RR Lim, S Ramakrishna, SS Chaurasia, RW Beuerman, CS Verma, NK Verma, XJ Loh, and R Lakshminarayanan. 2016. “Insight into Membrane Selectivity of Linear and Branched Polyethylenimines and Their Potential as Biocides for Advanced Wound Dressings.” Acta Biomaterialia 37:155-164. doi:10.1016/j.actbio.2016.04.015
Ongoing Projects and Future Directions
Descriptions and links to projects such as:
- Density functional theory (DFT), time-dependent DFT (TD-DFT) and properties
- Plane-Wave Density Functional Theory (DFT), Ab Initio Molecular Dynamics, and NWPhys
- High-level Coupled-Cluster methods
- Other Correlated methods
Software Supporting NWChem
Includes descriptions of:
- User interface software
- Codes using NWChem wavefunctions and/or post-processing NWChem output files
- Programs that can display cube and/or Molden files
- Programs post-processing AIM files