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Accelerating the weighted histogram analysis method by direct inversion in the iterative subspace
The weighted histogram analysis method (WHAM) for free energy calculations is a valuable tool to produce free energy differences with the minimal errors. Given multiple simulations, WHAM obtains from the distribution overlaps the optimal statistical estimator of the density of states, from which the...
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| Publicat a: | Mol Simul |
|---|---|
| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2016
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4955632/ https://ncbi.nlm.nih.gov/pubmed/27453632 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/08927022.2015.1110583 |
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