18.8k citations · 23.3k across the 9 of their papers we have counts for
9 papers
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…
Conjugate gradient heatbath for ill-conditioned actions
Michele Ceriotti, Giovanni Bussi, Michele Parrinello
We present a method for performing sampling from a Boltzmann distribution of an ill-conditioned quadratic action. This method is based on heatbath thermalization along a set of con…
Stochastic thermostats: comparison of local and global schemes
Giovanni Bussi, Michele Parrinello
We show that a recently introduced stochastic thermostat [J. Chem. Phys. 126 (2007) 014101] can be considered as a global version of the Langevin thermostat. We compare the global…
Accurate sampling using Langevin dynamics
Giovanni Bussi, Michele Parrinello
We show how to derive a simple integrator for the Langevin equation and illustrate how it is possible to check the accuracy of the obtained distribution on the fly, using the conce…
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…