Optimal Replica-Exchange Molecular Simulations in Combination with Evolution Strategies

Akie Kowaguchi, Katsuhiro Endo, Paul E. Brumby, Kentaro Nomura, Kenji Yasuoka

Research output: Contribution to journalArticlepeer-review

Abstract

We have incorporated Evolution Strategies into the Replica-Exchange Monte Carlo simulation method to predict the phase behavior of several example fluids. The replica-exchange method allows one system to exchange temperatures with its neighbors to search for the most stable structure relatively efficiently in a single simulation. However, if the temperature intervals of the replicas are not positioned carefully, there is an issue that local exchange does not occur. Our results for a simple Lennard-Jones fluid and the liquid-crystal Yukawa model demonstrate the utility of the approach when compared to conventional methods. When Evolution Strategies were applied to the Replica-Exchange Monte Carlo simulation, the problem of a significant localized decrease in exchange probability near the phase transition was avoided. By obtaining the optimal temperature intervals, the system efficiently traverses a broader parameter space with a small number of replicas. This is equivalent to accelerating molecular simulations with limited computational resources and can be useful when attempting to predict the phase behavior of complex systems.

Original languageEnglish
JournalJournal of Chemical Information and Modeling
DOIs
Publication statusAccepted/In press - 2022

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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