Metadynamics of Paths.
- Mandelli D Atomistic Simulations, Italian Institute of Technology, via Morego 30, 16163 Genova, Italy.
- Hirshberg B Department of Chemistry and Applied Biosciences, ETH Zurich, 8092 Zurich, Switzerland.
- Parrinello M Atomistic Simulations, Italian Institute of Technology, via Morego 30, 16163 Genova, Italy.
- 2020-07-24
Published in:
- Physical review letters. - 2020
English
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 NH_{3} in water. The algorithm allows a parallel implementation and promises to be a powerful tool for the study of rare events.
- Language
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- English
- Open access status
- green
- Identifiers
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- DOI 10.1103/PhysRevLett.125.026001
- PMID 32701329
- Persistent URL
- https://sonar.ch/global/documents/188678
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