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A Minimal, Adaptive Binning Scheme for Weighted Ensemble Simulations
A promising approach for simulating rare events with rigorous kinetics is the weighted ensemble path sampling strategy. One challenge of this strategy is the division of configurational space into bins for sampling. Here we present a minimal adaptive binning (MAB) scheme for the automated, adaptive...
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| Udgivet i: | J Phys Chem A |
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| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2021
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8091492/ https://ncbi.nlm.nih.gov/pubmed/33577732 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpca.0c10724 |
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