114 citations · 178 across the 21 of their papers we have counts for
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Langevin dynamics with constraints and computation of free energy differences
Tony Lelievre, Mathias Rousset, Gabriel Stoltz
In this paper, we consider Langevin processes with mechanical constraints. The latter are a fundamental tool in molecular dynamics simulation for sampling purposes and for the comp…
Computation of free energy profiles with parallel adaptive dynamics
Tony Lelievre, Mathias Rousset, Gabriel Stoltz
We propose a formulation of adaptive computation of free energy differences, in the ABF or nonequilibrium metadynamics spirit, using conditional distributions of samples of configu…
Computation of free energy differences through nonequilibrium stochastic dynamics: the reaction coordinate case
Tony Lelievre, Mathias Rousset, Gabriel Stoltz
The computation of free energy differences through an exponential weighting of out of equilibrium paths (known as the Jarzynski equality) is often used for transitions between stat…
Equilibrium Sampling From Nonequilibrium Dynamics
Mathias Rousset, Gabriel Stoltz
We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random…