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Dynamical reweighting: Improved estimates of dynamical properties from simulations at multiple temperatures

Dynamical averages based on functionals of dynamical trajectories, such as time-correlation functions, play an important role in determining kinetic or transport properties of matter. At temperatures of interest, the expectations of these quantities are often dominated by contributions from rare eve...

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Autori principali: Chodera, John D., Swope, William C., Noé, Frank, Prinz, Jan-Hendrik, Shirts, Michael R., Pande, Vijay S.
Natura: Artigo
Lingua:Inglês
Pubblicazione: American Institute of Physics 2011
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3143679/
https://ncbi.nlm.nih.gov/pubmed/21721612
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3592152
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