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Theory of Adaptive Optimization for Umbrella Sampling
[Image: see text] We present a theory of adaptive optimization for umbrella sampling. With the analytical bias force constant obtained from the constrained thermodynamic length along the reaction coordinate, the windows are distributed to optimize the overlap between neighbors. Combining with the re...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2014
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4089916/ https://ncbi.nlm.nih.gov/pubmed/25018672 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500504g |
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