Cargando…
Free Energy Differences from Molecular Simulations: Exact Confidence Intervals from Transition Counts
[Image: see text] Here, we demonstrate a method to estimate the uncertainty (confidence intervals and standard errors) of free energy differences calculated by molecular simulations. The widths of confidence intervals and standard errors can be calculated solely from temperature and the number of tr...
| Autores principales: | , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10100533/ https://www.ncbi.nlm.nih.gov/pubmed/36926862 http://dx.doi.org/10.1021/acs.jctc.2c01237 |