Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages
| Document Type: | Conference Object |
|---|---|
| Language: | English |
| Author: | Marco Hülsmann, Karl N. Kirschner, Andreas Krämer, Doron D. Heinrich, Ottmar Krämer-Fuhrmann, Dirk Reith |
| Parent Title (English): | Snurr, Adjiman et al. (Eds.): Foundations of molecular modeling and simulation. Select papers from FOMMS 2015 |
| First Page: | 53 |
| Last Page: | 77 |
| ISBN: | 978-981-10-1126-9 |
| DOI: | https://doi.org/10.1007/978-981-10-1128-3_4 |
| Publisher: | Springer |
| Place of publication: | Singapore |
| Date of first publication: | 2016/06/02 |
| Note: | 2015 Foundations of Molecular Modeling and Simulation (FOMMS) conference, July 12–16, 2015, Mount Hood, Oregon |
| Keyword: | Force field; High-performance computing; Modular software packages; Molecular modeling; Numerical optimization |
| Departments, institutes and facilities: | Fachbereich Informatik |
| Fachbereich Elektrotechnik, Maschinenbau und Technikjournalismus | |
| Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) | |
| Institute of Visual Computing (IVC) | |
| Dewey Decimal Classification (DDC): | 0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 004 Datenverarbeitung; Informatik |
| 6 Technik, Medizin, angewandte Wissenschaften / 62 Ingenieurwissenschaften / 620 Ingenieurwissenschaften und zugeordnete Tätigkeiten | |
| Entry in this database: | 2016/06/23 |
