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Convergence and error estimation in free energy calculations using the weighted histogram analysis method
The weighted histogram analysis method (WHAM) has become the standard technique for the analysis of umbrella sampling simulations. In this paper, we address the challenges (1) of obtaining fast and accurate solutions of the coupled nonlinear WHAM equations, (2) of quantifying the statistical errors...
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| Auteurs principaux: | , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2011
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3271861/ https://ncbi.nlm.nih.gov/pubmed/22109354 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21989 |
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