Multidimensional replica-exchange method for free-energy calculations
Statistical Mechanics
2009-10-31 v1
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.
Cite
@article{arxiv.cond-mat/0009120,
title = {Multidimensional replica-exchange method for free-energy calculations},
author = {Yuji Sugita and Akio Kitao and Yuko Okamoto},
journal= {arXiv preprint arXiv:cond-mat/0009120},
year = {2009}
}
Comments
13 pages, (ReVTeX), 9 figures. J. Chem. Phys. 113 (2000), in press