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

Marco Hülsmann, Karl N. Kirschner, Andreas Krämer, Doron D. Heinrich, Ottmar Krämer-Fuhrmann, Dirk Reith. Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages. In Randall Q. Snurr, Claire S. Adjiman, David A. Kofke, editors, Molecular Modeling and the Materials Genome: Foundations of Molecular Modeling and Simulation 2015, FOMMS 2015, The Resort at the Mountains, Mt. Hood, OR, USA, July 12-16, 2015. Molecular Modeling and Simulation, pages 53-77, Springer, 2015. [doi]

Abstract

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