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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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Autors principals: Suárez, Ernesto, Lettieri, Steven, Zwier, Matthew C., Stringer, Carsen A., Subramanian, Sundar Raman, Chong, Lillian T., Zuckerman, Daniel M.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2014
Accés en línia: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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