4.8 Article

Replica exchange with nonequilibrium switches

出版社

NATL ACAD SCIENCES
DOI: 10.1073/pnas.0900406106

关键词

parallel tempering; nonequilibrium work simulations; molecular dynamics; Monte Carlo; rough energy landscapes

资金

  1. National Science Foundation [CHE-0841557]
  2. University of Maryland
  3. Direct For Mathematical & Physical Scien
  4. Division Of Chemistry [0841557] Funding Source: National Science Foundation

向作者/读者索取更多资源

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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