Q-Force: Quantum Mechanically Augmented Molecular Force Fields

[Image: see text] 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 mo...

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Detalles Bibliográficos
Autores principales: Sami, Selim, Menger, Maximilian F.S.J, Faraji, Shirin, Broer, Ria, Havenith, Remco W. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8359013/
https://www.ncbi.nlm.nih.gov/pubmed/34251194
http://dx.doi.org/10.1021/acs.jctc.1c00195

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8359013/
https://www.ncbi.nlm.nih.gov/pubmed/34251194
http://dx.doi.org/10.1021/acs.jctc.1c00195

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