Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials

Jianfeng Lu; Eric Vanden-Eijnden

doi:10.1063/1.4790706

Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials

J Chem Phys. 2013 Feb 28;138(8):084105. doi: 10.1063/1.4790706.

Authors

Jianfeng Lu¹, Eric Vanden-Eijnden

Affiliation

¹ Mathematics Department, Duke University, Box 90320, Durham, North Carolina 27708-0320, USA. jianfeng@math.duke.edu

PMID: 23464138
DOI: 10.1063/1.4790706

Abstract

Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently Plattner et al. [J. Chem. Phys. 135, 134111 (2011)] proposed a method to implement infinite swapping REMD in practice. Here we introduce a natural modification of this method that involves molecular dynamics simulations over a mixture potential. This modification is both simple to implement in practice and provides a better, energy based understanding of how to choose the temperatures in REMD to optimize efficiency. It also has implications for generalizations of REMD in which the swaps involve other parameters than the temperature.

Publication types

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

MeSH terms

Molecular Dynamics Simulation*
Temperature