Cargando…
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...
| Autores principales: | , , , , , |
|---|---|
| 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 |