Multidimensional replica-exchange method for free-energy calculations

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.

13 pages, (ReVTeX), 9 figures. J. Chem. Phys. 113 (2000), in press

References in corpus (1)

• Domain-Wall Free-Energy of Spin Glass Models:Numerical Method and Boundary Conditions

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