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Using Interpolation for Fast and Accurate Calculation of Ion–Ion Interactions
[Image: see text] We perform extensive molecular dynamics (MD) simulations between pairs of ions of various diameters (2–5.5 Å in increments of 0.5 Å) and charge (+1 or −1) interacting in explicit water (TIP3P) under ambient conditions. We extract their potentials of mean force (PMFs). We develop an...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4142335/ https://www.ncbi.nlm.nih.gov/pubmed/24625086 http://dx.doi.org/10.1021/jp501141j |