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A simple asynchronous replica-exchange implementation
Giovanni Bussi
We discuss the possibility of implementing asynchronous replica-exchange (or parallel tempering) molecular dynamics. In our scheme, the exchange attempts are driven by asynchronous…
Langevin equation with colored noise for constant-temperature molecular dynamics simulations
Michele Ceriotti, Giovanni Bussi, Michele Parrinello
We discuss the use of a Langevin equation with a colored (correlated) noise to perform constant-temperature molecular dynamics simulations. Since the equations of motion are linear…
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…
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…