Long-time convergence of an Adaptive Biasing Force method

Abstract

We propose a proof of convergence of an adaptive method used in molecular dynamics to compute free energy profiles. Mathematically, it amounts to studying the long-time behavior of a stochastic process which satisfies a non-linear stochastic differential equation, where the drift depends on conditional expectations of some functionals of the process. We use entropy techniques to prove exponential convergence to the stationary state.