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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Detalles Bibliográficos
Autores principales: Suárez, Ernesto, Lettieri, Steven, Zwier, Matthew C., Stringer, Carsen A., Subramanian, Sundar Raman, Chong, Lillian T., Zuckerman, Daniel M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4168800/
https://www.ncbi.nlm.nih.gov/pubmed/25246856
http://dx.doi.org/10.1021/ct401065r

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4168800/
https://www.ncbi.nlm.nih.gov/pubmed/25246856
http://dx.doi.org/10.1021/ct401065r

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