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.
Duke Scholars
Altmetric Attention Stats
Dimensions Citation Stats
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
Citation
APA
Chicago
ICMJE
MLA
NLM
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