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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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| Main Authors: | , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
U.S. Government
2009
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| Fag: | |
| Online adgang: | 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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