2 papers
physics.comp-ph2019
Neural networks-based variationally enhanced sampling
Luigi Bonati, Yue-Yu Zhang, Michele Parrinello
Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a dir…
physics.comp-ph2018
Finding Efficient Collective Variables: The Case of Crystallization
Yue-Yu Zhang, Haiyang Niu, GiovanniMaria Piccini +2
Several enhanced sampling methods such as umbrella sampling or metadynamics rely on the identification of an appropriate set of collective variables. Recently two methods have been…