A modern workflow for force-field development – Bridging quantum mechanics and atomistic computational models
Document Type: | Article |
---|---|
Language: | English |
Author: | Dirk Reith, Karl N. Kirschner |
Parent Title (English): | Computer Physics Communications |
Volume: | 182 |
Issue: | 10 |
First Page: | 2184 |
Last Page: | 2191 |
ISSN: | 0010-4655 |
DOI: | https://doi.org/10.1016/j.cpc.2011.05.018 |
Publisher: | Elsevier |
Date of first publication: | 2011/06/13 |
Note: | © 2011 Elsevier B.V. All rights reserved. |
Keyword: | Atomistic force fields; Multiscale modeling; Parameter optimization; Scientific workflows |
Departments, institutes and facilities: | Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) |
Projects: | Verbundprojekt SkaSim: Skalierbare HPC-Software für molekulare Simulationen in der chemischen Industrie (DE/BMBF/01IH13005B) |
Dewey Decimal Classification (DDC): | 5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik |
Entry in this database: | 2015/04/02 |