18.8k citations · 23.3k across the 9 of their papers we have counts for
4 papers · 1 filter
Equilibrium free energies from non-equilibrium metadynamics
Giovanni Bussi, Alessandro Laio, Michele Parrinello
In this paper we propose a new formalism to map history-dependent metadynamics in a Markovian process. We apply this formalism to a model Langevin dynamics and determine the equili…
Canonical sampling through velocity-rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello
We present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random…
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
Alessandro Barducci, Giovanni Bussi, Michele Parrinello
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description whi…
Topological defects and bulk melting of hexagonal ice
Davide Donadio, Paolo Raiteri, Michele Parrinello
We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the pro…