Towards an optimal flow: Density-of-states-informed replica-exchange simulations
Abstract
Here we learn that replica exchange (RE) is one of the most popular enhanced-sampling simulations technique in use today. Despite widespread successes, RE simulations can sometimes fail to converge in practical amounts of time, e.g., when sampling around phase transitions, or when a few hard-to-find configurations dominate the statistical averages. We introduce a generalized RE scheme, density-of-states-informed RE, that addresses some of these challenges. The key feature of our approach is to inform the simulation with readily available, but commonly unused, information on the density of states of the system as the RE simulation proceeds. This enables two improvements, namely, the introduction of resampling moves that actively move the system towards equilibrium and the continual adaptation of the optimal temperature set. As a consequence of these two innovations, we show that the configuration flow in temperature space is optimized and that the overall convergence of RE simulations can be dramatically accelerated.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1239374
- Alternate Identifier(s):
- OSTI ID: 1225240
- Report Number(s):
- LA-UR-15-23605
Journal ID: ISSN 0031-9007; PRLTAO
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 115; Journal Issue: 19; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 99 GENERAL AND MISCELLANEOUS; 97 MATHEMATICS AND COMPUTING
Citation Formats
Vogel, Thomas, and Perez, Danny. Towards an optimal flow: Density-of-states-informed replica-exchange simulations. United States: N. p., 2015.
Web. doi:10.1103/PhysRevLett.115.190602.
Vogel, Thomas, & Perez, Danny. Towards an optimal flow: Density-of-states-informed replica-exchange simulations. United States. https://doi.org/10.1103/PhysRevLett.115.190602
Vogel, Thomas, and Perez, Danny. 2015.
"Towards an optimal flow: Density-of-states-informed replica-exchange simulations". United States. https://doi.org/10.1103/PhysRevLett.115.190602. https://www.osti.gov/servlets/purl/1239374.
@article{osti_1239374,
title = {Towards an optimal flow: Density-of-states-informed replica-exchange simulations},
author = {Vogel, Thomas and Perez, Danny},
abstractNote = {Here we learn that replica exchange (RE) is one of the most popular enhanced-sampling simulations technique in use today. Despite widespread successes, RE simulations can sometimes fail to converge in practical amounts of time, e.g., when sampling around phase transitions, or when a few hard-to-find configurations dominate the statistical averages. We introduce a generalized RE scheme, density-of-states-informed RE, that addresses some of these challenges. The key feature of our approach is to inform the simulation with readily available, but commonly unused, information on the density of states of the system as the RE simulation proceeds. This enables two improvements, namely, the introduction of resampling moves that actively move the system towards equilibrium and the continual adaptation of the optimal temperature set. As a consequence of these two innovations, we show that the configuration flow in temperature space is optimized and that the overall convergence of RE simulations can be dramatically accelerated.},
doi = {10.1103/PhysRevLett.115.190602},
url = {https://www.osti.gov/biblio/1239374},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 19,
volume = 115,
place = {United States},
year = {Thu Nov 05 00:00:00 EST 2015},
month = {Thu Nov 05 00:00:00 EST 2015}
}
Web of Science
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