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- W1982092510 abstract "The effect of the exchange-attempt frequency on sampling efficiency is studied in replica exchange molecular dynamics (REMD). We show that sampling efficiency increases with increasing exchange-attempt frequency. This conclusion is contrary to a commonly expressed view in REMD. Five peptides (1–21 residues long) are studied with a spectrum of exchange-attempt rates. Convergence rates are gauged by comparing ensemble properties between fixed length test REMD simulations and longer reference simulations. To show the fundamental correlation between exchange frequency and convergence time, a simple model is designed and studied, displaying the same basic behavior of much more complex systems." @default.
- W1982092510 created "2016-06-24" @default.
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- W1982092510 date "2008-01-14" @default.
- W1982092510 modified "2023-10-17" @default.
- W1982092510 title "Exchange frequency in replica exchange molecular dynamics" @default.
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- W1982092510 doi "https://doi.org/10.1063/1.2816560" @default.
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