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Pré-Publication, Document De Travail Année : 2019

Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias

Résumé

A modification of the Adaptive Biasing Force method is introduced, in which the free energy is approximated by a sum of tensor products of one-dimensional functions. This enables to handle a larger number of reaction coordinates than the classical algorithm. 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.
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Dates et versions

hal-02314426 , version 1 (13-12-2019)
hal-02314426 , version 2 (20-07-2020)
hal-02314426 , version 3 (19-11-2021)

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  • HAL Id : hal-02314426 , version 1

Citer

Virginie Ehrlacher, Tony Lelièvre, Pierre Monmarché. Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias. 2019. ⟨hal-02314426v1⟩

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