INVITED ARTICLE www.rsc.org/pccp Parallel tempering: Theory, applications, and new perspectives PCCP David J. Earlab and Michael W. Deema a Departments of Bioengineering and Physics & Astronomy, Rice University, 6100 Main Street MS142, Houston, Texas, 77005, USA. E-mail:
[email protected] b Rudolf Peierls Centre for Theoretical Physics, Oxford University, 1 Keble Road, Oxford, UK OX1 3NP. E-mail:
[email protected] Received 13th July 2005, Accepted 11th August 2005 First published as an Advance Article on the web 5th September 2005 We review the history of the parallel tempering simulation method. From its origins in data analysis, the parallel tempering method has become a standard workhorse of physicochemical simulations. We discuss the theory behind the method and its various generalizations. We mention a selected set of the many applications that have become possible with the introduction of parallel tempering, and we suggest several promising avenues for future research. 1. Introduction is also the case that parallel tempering can make efficient use of large CPU clusters, where different replicas can be run in The origins of the parallel tempering, or replica exchange, parallel. An additional benefit of the parallel tempering meth- simulation technique can be traced to a 1986 paper by Swend- 1 od is the generation of results for a range of temperatures, sen and Wang. In this paper, a method of replica Monte Carlo which may also be of interest to the investigator. It is now was introduced in which replicas of a system of interest were widely appreciated that parallel tempering is a useful and simulated at a series of temperatures.