Q‑Force: Quantum Mechanically Augmented Molecular Force Fields

The quality of molecular dynamics simulations strongly depends on the accuracy of the underlying force fields (FFs) that determine all intra- and intermolecular interactions of the system. Commonly, transferable FF parameters are determined based on a representative set of small molecules. However,...

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Veröffentlicht in:	Journal of chemical theory and computation 2021-08, Vol.17 (8), p.4946-4960
Hauptverfasser:	Sami, Selim, Menger, Maximilian F.S.J, Faraji, Shirin, Broer, Ria, Havenith, Remco W. A
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Chemical bonds Computational efficiency Computing costs Molecular dynamics Molecular Mechanics Parameters Potential energy Quantum mechanics Source code
Online-Zugang:	Volltext
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