Rethinking Metadynamics

Michele Invernizzi & Michele Parrinello
Metadynamics is an enhanced sampling method of great popularity, based on the on-the-fly construction of a bias potential that is function of a selected number of collective variables. In order to improve its usability and convergence speed, we propose here a change in perspective that shifts the focus form the bias to the probability distribution reconstruction. The result is an enhanced sampling method that combine metadynamics and adaptive umbrella sampling approaches, taking the best from...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.