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

Publication ,  Journal Article
Lu, J; Vanden-Eijnden, E
Published in: The Journal of chemical physics
February 2013

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.

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Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

February 2013

Volume

138

Issue

8

Start / End Page

084105

Related Subject Headings

  • Temperature
  • Molecular Dynamics Simulation
  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

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Lu, J., & Vanden-Eijnden, E. (2013). Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials. The Journal of Chemical Physics, 138(8), 084105. https://doi.org/10.1063/1.4790706
Lu, Jianfeng, and Eric Vanden-Eijnden. “Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials.The Journal of Chemical Physics 138, no. 8 (February 2013): 084105. https://doi.org/10.1063/1.4790706.
Lu J, Vanden-Eijnden E. Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials. The Journal of chemical physics. 2013 Feb;138(8):084105.
Lu, Jianfeng, and Eric Vanden-Eijnden. “Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials.The Journal of Chemical Physics, vol. 138, no. 8, Feb. 2013, p. 084105. Epmc, doi:10.1063/1.4790706.
Lu J, Vanden-Eijnden E. Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials. The Journal of chemical physics. 2013 Feb;138(8):084105.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

February 2013

Volume

138

Issue

8

Start / End Page

084105

Related Subject Headings

  • Temperature
  • Molecular Dynamics Simulation
  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences