Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias - Archive ouverte HAL Accéder directement au contenu
Pré-Publication, Document De Travail Année : 2020

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.
Fichier principal
Vignette du fichier
TABF_HAL_apres_soumission_v2.pdf (1.17 Mo) Télécharger le fichier
Loading...

Dates et versions

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

Identifiants

  • HAL Id : hal-02314426 , version 2

Citer

Virginie Ehrlacher, Tony Lelièvre, Pierre Monmarché. Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias. 2020. ⟨hal-02314426v2⟩
406 Consultations
185 Téléchargements

Partager

Gmail Facebook X LinkedIn More