Replica exchange with nonequilibrium switches

Proc Natl Acad Sci U S A. 2009 Jul 28;106(30):12224-9. doi: 10.1073/pnas.0900406106. Epub 2009 Jul 10.

Abstract

We introduce a replica exchange (parallel tempering) method in which attempted configuration swaps are generated using nonequilibrium work simulations. By effectively increasing phase space overlap, this approach mitigates the need for many replicas. We illustrate our method by using a model system and show that it is able to achieve the computational efficiency of ordinary replica exchange, using fewer replicas.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms*
  • Computer Simulation*
  • Kinetics
  • Models, Chemical*
  • Monte Carlo Method