Assessing the accuracy of metadynamics.
Metadynamics is a powerful technique that has been successfully exploited to explore the multidimensional free energy surface of complex polyatomic systems and predict transition mechanisms in very different fields, ranging from chemistry and solid-state physics to biophysics. We here derive an explicit expression for the accuracy of the methodology and provide a way to choose the parameters of the method in order to optimize its performance.
Laio
Alessandro
A
Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, c/o USI Campus, Via Buffi 13, CH-6900 Lugano, Switzerland.
Rodriguez-Fortea
Antonio
A
Gervasio
Francesco Luigi
FL
Ceccarelli
Matteo
M
Parrinello
Michele
M