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Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages

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Metadaten
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
Tag:Force field; High-performance computing; Modular software packages; Molecular modeling; Numerical optimization
Departments, institutes and facilities:Fachbereich Informatik
Fachbereich Elektrotechnik, Maschinenbau, 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