437 citations · 482 across the 3 of their papers we have counts for
Showing cond-mat.stat-mechShow all
2 papers · 1 filter
cond-mat.stat-mech2008★ 44 cited
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…
cond-mat.stat-mech2008★ 437 cited
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…