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- W2090366936 abstract "We introduce a new way to perform swaps between replicas in replica exchange molecular dynamics simulations. The method is based on a generalized canonical probability distribution function and flattens the potential of mean force along the temperature coordinate, such that a random walk in temperature space is achieved. Application to a Gō model of protein A showed that the method is more efficient than conventional replica exchange. The method results in a constant probability distribution of the replicas over the thermostats, yields a minimum round-trip time between extremum temperatures, and leads to faster ergodic convergence." @default.
- W2090366936 created "2016-06-24" @default.
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- W2090366936 date "2009-02-20" @default.
- W2090366936 modified "2023-09-23" @default.
- W2090366936 title "An optimized replica exchange molecular dynamics method" @default.
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- W2090366936 doi "https://doi.org/10.1063/1.3077857" @default.
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