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Simultaneous Computation of Dynamical and Equilibrium Information Using a Weighted Ensemble of Trajectories
[Image: see text] Equilibrium formally can be represented as an ensemble of uncoupled systems undergoing unbiased dynamics in which detailed balance is maintained. Many nonequilibrium processes can be described by suitable subsets of the equilibrium ensemble. Here, we employ the “weighted ensemble”...
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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/PMC4168800/ https://ncbi.nlm.nih.gov/pubmed/25246856 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct401065r |
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