Convergence of metadynamics: Discussion of the adiabatic hypothesis

Benjamin Jourdain; Tony Lelievre; Pierre Andre Zitt

doi:10.1214/20-AAP1652

Convergence of metadynamics: Discussion of the adiabatic hypothesis

Benjamin Jourdain
, Tony Lelievre
, Pierre Andre Zitt

Université Gustave Eiffel

Research output: Contribution to journal › Article › peer-review

Abstract

By drawing a parallel between metadynamics and self interacting models for polymers, we study the longtime convergence of the original metadynamics algorithm in the adiabatic setting, namely when the dynamics along the collective variables decouples from the dynamics along the other degrees of freedom. We also discuss the bias which is introduced when the adiabatic assumption does not hold.

Original language	English
Pages (from-to)	2441-2477
Number of pages	37
Journal	Annals of Applied Probability
Volume	31
Issue number	5
DOIs	https://doi.org/10.1214/20-AAP1652
Publication status	Published - 1 Oct 2021

Keywords

Adaptive biasing dynamics
Metadynamics
Ray Knight representation
Self-repelling diffusions

Access to Document

10.1214/20-AAP1652

Cite this

@article{6d103cedda8845b7aa3702ece04bbf99,

title = "Convergence of metadynamics: Discussion of the adiabatic hypothesis",

abstract = "By drawing a parallel between metadynamics and self interacting models for polymers, we study the longtime convergence of the original metadynamics algorithm in the adiabatic setting, namely when the dynamics along the collective variables decouples from the dynamics along the other degrees of freedom. We also discuss the bias which is introduced when the adiabatic assumption does not hold.",

keywords = "Adaptive biasing dynamics, Metadynamics, Ray Knight representation, Self-repelling diffusions",

author = "Benjamin Jourdain and Tony Lelievre and Zitt, \{Pierre Andre\}",

year = "2021",

month = oct,

day = "1",

doi = "10.1214/20-AAP1652",

language = "English",

volume = "31",

pages = "2441--2477",

journal = "Annals of Applied Probability",

issn = "1050-5164",

number = "5",

}

TY - JOUR

T1 - Convergence of metadynamics

T2 - Discussion of the adiabatic hypothesis

AU - Jourdain, Benjamin

AU - Lelievre, Tony

AU - Zitt, Pierre Andre

PY - 2021/10/1

Y1 - 2021/10/1

N2 - By drawing a parallel between metadynamics and self interacting models for polymers, we study the longtime convergence of the original metadynamics algorithm in the adiabatic setting, namely when the dynamics along the collective variables decouples from the dynamics along the other degrees of freedom. We also discuss the bias which is introduced when the adiabatic assumption does not hold.

AB - By drawing a parallel between metadynamics and self interacting models for polymers, we study the longtime convergence of the original metadynamics algorithm in the adiabatic setting, namely when the dynamics along the collective variables decouples from the dynamics along the other degrees of freedom. We also discuss the bias which is introduced when the adiabatic assumption does not hold.

KW - Adaptive biasing dynamics

KW - Metadynamics

KW - Ray Knight representation

KW - Self-repelling diffusions

UR - https://www.scopus.com/pages/publications/85118744559

U2 - 10.1214/20-AAP1652

DO - 10.1214/20-AAP1652

M3 - Article

AN - SCOPUS:85118744559

SN - 1050-5164

VL - 31

SP - 2441

EP - 2477

JO - Annals of Applied Probability

JF - Annals of Applied Probability

IS - 5

ER -

Convergence of metadynamics: Discussion of the adiabatic hypothesis

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this