Metadynamics of Paths

Davide Mandelli, Barak Hirshberg, and Michele Parrinello
Phys. Rev. Lett. 125, 026001 – Published 9 July 2020
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Abstract

We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time correlation functions are conveniently computed via reweighted averages along a single trajectory and kinetic rates are accessed at no additional cost. These abilities are illustrated analyzing a model potential and the umbrella inversion of NH3 in water. The algorithm allows a parallel implementation and promises to be a powerful tool for the study of rare events.

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  • Received 17 February 2020
  • Revised 9 May 2020
  • Accepted 12 June 2020

DOI:https://doi.org/10.1103/PhysRevLett.125.026001

© 2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsStatistical Physics & ThermodynamicsInterdisciplinary Physics

Authors & Affiliations

Davide Mandelli1, Barak Hirshberg2,3, and Michele Parrinello1,2,3,*

  • 1Atomistic Simulations, Italian Institute of Technology, via Morego 30, 16163 Genova, Italy
  • 2Department of Chemistry and Applied Biosciences, ETH Zurich, 8092 Zurich, Switzerland
  • 3Institute of Computational Sciences, Università della Svizzera Italiana, 6900 Lugano, Switzerland

  • *michele.parrinello@phys.chem.ethz.ch

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Issue

Vol. 125, Iss. 2 — 10 July 2020

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