Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set

[Image: see text] The level of accuracy that can be achieved by a force field is influenced by choices made in the interaction-function representation and in the relevant simulation parameters. These choices, referred to here as functional-form variants (FFVs), include for example the model resoluti...

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Detalles Bibliográficos
Autores principales: Oliveira, Marina P., Gonçalves, Yan M. H., Ol Gheta, S. Kashef, Rieder, Salomé R., Horta, Bruno A. C., Hünenberger, Philippe H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648188/
https://www.ncbi.nlm.nih.gov/pubmed/36190354
http://dx.doi.org/10.1021/acs.jctc.2c00524

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648188/
https://www.ncbi.nlm.nih.gov/pubmed/36190354
http://dx.doi.org/10.1021/acs.jctc.2c00524

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