Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials.
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.
Type
Journal articlePermalink
https://hdl.handle.net/10161/14093Published Version (Please cite this version)
10.1063/1.4790706Publication Info
Lu, Jianfeng; & Vanden-Eijnden, Eric (2013). Infinite swapping replica exchange molecular dynamics leads to a simple simulation
patch using mixture potentials. J Chem Phys, 138(8). pp. 084105. 10.1063/1.4790706. Retrieved from https://hdl.handle.net/10161/14093.This is constructed from limited available data and may be imprecise. To cite this
article, please review & use the official citation provided by the journal.
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Show full item recordScholars@Duke
Jianfeng Lu
Professor of Mathematics
Jianfeng Lu is an applied mathematician interested in mathematical analysis and algorithm
development for problems from computational physics, theoretical chemistry, materials
science and other related fields.More specifically, his current research focuses include:Electronic
structure and many body problems; quantum molecular dynamics; multiscale modeling
and analysis; rare events and sampling techniques.

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