Tensorized Adaptive Biasing Force method for molecular dynamics simulations (joint work with Tony Lelièvre and Pierre Monmarché)

Virginie Ehrlacher
École Nationale des Ponts-et-Chaussées (ENPC)

This talk will focus on the presentation some recent developments in molecular dynamics simulations based on tensor methods. The principles and objectives of molecular dynamics simulations will be recalled, with a particular emphasis to the so-called "metastability problem". I will then present theoretical and numerical results about a new numerical method to circumvent this metastability problem, which relies in the adaptation of the so-called "Adaptive Biasing Force Method"
in the case where the number of reaction coordinates of the considered system is large. We prove the algorithm is well-defined and prove the long-time convergence toward a regularized version of the free energy for an idealized version of the algorithm. Numerical experiments demonstrate that the method is able to capture correlations between reaction coordinates.

Presentation (PDF File)

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