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Dimer Metadynamics.
Journal article

Dimer Metadynamics.

  • Nava M Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Switzerland.
  • Palazzesi F Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Switzerland.
  • Perego C Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Switzerland.
  • Parrinello M Department of Chemistry and Applied Biosciences, ETH Zurich, and Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera Italiana , Via G. Buffi 13, 6900 Lugano, Switzerland.
  • 2016-12-23
Published in:
  • Journal of chemical theory and computation. - 2017
Physical and Theoretical Chemistry
Computer Science Applications
English Sampling complex potential energies is one of the most pressing challenges of contemporary computational science. Inspired by recent efforts that use quantum effects and discretized Feynman's path integrals to overcome large barriers we propose a replica exchange method that we expect to be effective at least for systems of up to 150 atoms roughly. In each replica two copies of the same system with halved potential strengths interact via inelastic springs. The strength of the spring is varied in the different replicas so as to bridge the gap between the infinitely strong spring, that corresponds to the Boltzmann replica, and the less tight ones. We enhance the spring length fluctuations using Metadynamics. We test the method on simple yet challenging problems.
Language
  • English
Open access status
closed
Identifiers
Persistent URL
https://sonar.ch/global/documents/272307
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