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Multidimensional replica-exchange method for free-energy calculations

Yuji Sugita·Akio Kitao·Yuko Okamoto
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Abstract

We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in the original replica-exchange method, pairs of replicas with different temperatures and/or different parameters of the potential energy are exchanged in the new algorithm. This greatly enhances the sampling of the conformational space and allows accurate calculations of free energy in a wide temperature range from a single simulation run, using the weighted histogram analysis method.

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Yuji Sugita, Akio Kitao, Yuko Okamoto. 2000-09-08. Multidimensional replica-exchange method for free-energy calculations. https://doi.org/10.1063/1.1308516

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