Metadynamics of Paths

Davide Mandelli, Barak Hirshberg, Michele Parrinello

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Article number026001
JournalPhysical Review Letters
Issue number2
StatePublished - 10 Jul 2020
Externally publishedYes


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