Error and efficiency of replica exchange molecular dynamics simulations

We derive simple analytical expressions for the error and computational efficiency of replica exchange molecular dynamics (REMD) simulations (and by analogy replica exchange Monte Carlo simulations). The theory applies to the important case of systems whose dynamics at long times is dominated by the...

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Bibliographic Details
Main Authors: Rosta, Edina, Hummer, Gerhard
Format: Artigo
Language:Inglês
Published: U.S. Government 2009
Subjects:
Biological Molecules, Biopolymers, and Biological Systems
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC2780465/
https://ncbi.nlm.nih.gov/pubmed/19894977
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3249608
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