New advances in metadynamics

Abstract Metadynamics is an algorithm for accelerating rare events and reconstructing the associated free energy surface. It works by biasing the evolution of the system by a history‐dependent potential that is adaptively constructed in the space of a suitably chosen set of collective variables. Since its first appearance, the method has been successfully applied in several domains of science. Its widespread adoption is not only due to its efficiency, flexibility, and availability but also to its continuous evolution and its combination with complementary enhanced sampling algorithms. Here, we focus on the progress made in the development of more general and powerful collective variables and on the very recent and exciting evolutions of the method. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods