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

Jianfeng Lu, Eric Vanden Eijnden

Research output: Contribution to journalArticle

Abstract

Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently Plattner [J. Chem. Phys. 135, 134111 (2011)10.1063/1.3643325] 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.

Original languageEnglish (US)
Article number084105
JournalJournal of Chemical Physics
Volume138
Issue number8
DOIs
StatePublished - Feb 28 2013

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Molecular Dynamics Simulation
replicas
Molecular dynamics
molecular dynamics
simulation
Temperature
temperature
Computer simulation
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry
  • Medicine(all)

Cite this

Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials. / Lu, Jianfeng; Vanden Eijnden, Eric.

In: Journal of Chemical Physics, Vol. 138, No. 8, 084105, 28.02.2013.

Research output: Contribution to journalArticle

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