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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...
| 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/PMC4089916/ https://www.ncbi.nlm.nih.gov/pubmed/25018672 http://dx.doi.org/10.1021/ct500504g |