11 citations · 15 across the 8 of their papers we have counts for
8 papers
On the length of one-dimensional reactive paths
Frédéric Cérou, Arnaud Guyader, Tony Lelièvre +1
Motivated by some numerical observations on molecular dynamics simulations, we analyze metastable trajectories in a very simplecsetting, namely paths generated by a one-dimensional…
Derivation of Langevin Dynamics in a Nonzero Background Flow Field
Matthew Dobson, Frédéric Legoll, Tony Lelièvre +1
We propose a derivation of a nonequilibrium Langevin dynamics for a large particle immersed in a background flow field. A single large particle is placed in an ideal gas heat bath…
Some remarks on free energy and coarse-graining
Frederic Legoll, Tony Lelievre
We present recent results on coarse-graining techniques for thermodynamic quantities (canonical averages) and dynamical quantities (averages of path functionals over solutions of o…
Enhanced sampling of multidimensional free-energy landscapes using adaptive biasing forces
Chris Chipot, Tony Lelièvre
We propose an adaptive biasing algorithm aimed at enhancing the sampling of multimodal measures by Langevin dynamics. The underlying idea consists in generalizing the standard adap…
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…
A numerical closure approach for kinetic models of polymeric fluids: exploring closure relations for FENE dumbbells
Giovanni Samaey, Tony Lelievre, Vincent Legat
We propose a numerical procedure to study closure approximations for FENE dumbbells in terms of chosen macroscopic state variables, enabling to test straightforwardly which macrosc…