437 citations · 482 across the 3 of their papers we have counts for
3 papers
Optimal Langevin modelling of out-of-equilibrium molecular dynamics simulations
Cristian Micheletti, Giovanni Bussi, Alessandro Laio
We introduce a scheme for deriving an optimally-parametrised Langevin dynamics of few collective variables from data generated in molecular dynamics simulations. The drift and the…
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…
Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi +3
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various k…