Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 106, Issue 30, Pages 12224-12229Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0900406106
Keywords
parallel tempering; nonequilibrium work simulations; molecular dynamics; Monte Carlo; rough energy landscapes
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Funding
- National Science Foundation [CHE-0841557]
- University of Maryland
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0841557] Funding Source: National Science Foundation
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We introduce a replica exchange (parallel tempering) method in which attempted configuration swaps are generated using non-equilibrium work simulations. By effectively increasing phase space overlap, this approach mitigates the need for many replicas. We illustrate our method by using a model system and show that it is able to achieve the computational efficiency of ordinary replica exchange, using fewer replicas.
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