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On the convergence of multi-scale free energy simulations
In this work we employ simple model systems to evaluate the relative performance of two of the most important free energy methods: The Zwanzig equation (also known as “Free energy perturbation”) and Bennett’s acceptance ratio method (BAR). Although our examples should be transferable to other kinds...
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| Pubblicato in: | Mol Simul |
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| Autori principali: | , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2018
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6298030/ https://ncbi.nlm.nih.gov/pubmed/30581251 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/08927022.2018.1475741 |
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