Long-time convergence of an adaptive biasing force method: the bi-channel case

DOI10.1007/S00205-011-0426-YMaRDI QIDQ715322zbMATH OpenOpenAlexFDO

Authors K. Minoukadeh, Tony Lelièvre

Publication date 5 November 2012

Published in Archive for Rational Mechanics and Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1005.0206

zbMATH Keywords

Wasserstein distanceFokker-Planck equationTalagrand inequalityadaptive biasing force methodbi-channel model

Mathematics Subject Classification ID

PDEs in connection with statistical mechanics (35Q82) Fokker-Planck equations (35Q84) PDEs with randomness, stochastic partial differential equations (35R60) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

Abstract: We present convergence results for an adaptive algorithm to compute free energies, namely the adaptive biasing force (ABF) method. The free energy is the effective potential associated to a so-called reaction coordinate (RC). Computing free energy differences remains an important challenge in molecular dynamics due to the presence of meta-stable regions in the potential energy surface. The ABF method uses an on-the-fly estimate of the free energy to bias dynamics and overcome metastability. Using entropy arguments and logarithmic Sobolev inequalities, previous results have shown that the rate of convergence of the ABF method is limited by the metastable features of the canonical measures conditioned to being at fixed values of the RC. In this paper, we present an improvement on the existing results, in the presence of such metastabilities, which is a generic case encountered in practice. More precisely, we study the so-called bi-channel case, where two channels along the RC direction exist between an initial and final state, the channels being separated from each other by a region of very low probability. With hypotheses made on `channel-dependent' conditional measures, we show on a bi-channel model that we introduce, that the convergence of the ABF method is in fact not limited by metastabilities in directions orthogonal to the RC under two crucial assumptions: (i) exchange between the two channels is possible for some values of the RC and (ii) the free energy is a good bias in each channel.

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Cited in

(12)

• Analysis of an adaptive biasing force method based on self-interacting dynamics
• Enhanced sampling of multidimensional free-energy landscapes using adaptive biasing forces
• Convergence of metadynamics: discussion of the adiabatic hypothesis
• Convergence and efficiency of adaptive importance sampling techniques with partial biasing
• Convergence of the Wang-Landau algorithm
• Partial differential equations and stochastic methods in molecular dynamics
• Optimal estimation of free energies and stationary densities from multiple biased simulations
• Long-time convergence of an adaptive biasing force method
• Flux tempered metadynamics
• Free energy methods for Bayesian inference: efficient exploration of univariate Gaussian mixture posteriors
• Long-time convergence of an adaptive biasing force method: variance reduction by Helmholtz projection
• Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias

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