Optimal updating magnitude in adaptive flat-distribution sampling

Cheng Zhang, Justin A. Drake, Jianpeng Ma, Bernard Pettitt

Research output: Contribution to journalArticle

Abstract

We present a study on the optimization of the updating magnitude for a class of free energy methods based on flat-distribution sampling, including the Wang-Landau (WL) algorithm and metadynamics. These methods rely on adaptive construction of a bias potential that offsets the potential of mean force by histogram-based updates. The convergence of the bias potential can be improved by decreasing the updating magnitude with an optimal schedule. We show that while the asymptotically optimal schedule for the single-bin updating scheme (commonly used in the WL algorithm) is given by the known inverse-time formula, that for the Gaussian updating scheme (commonly used in metadynamics) is often more complex. We further show that the single-bin updating scheme is optimal for very long simulations, and it can be generalized to a class of bandpass updating schemes that are similarly optimal. These bandpass updating schemes target only a few long-range distribution modes and their optimal schedule is also given by the inverse-time formula. Constructed from orthogonal polynomials, the bandpass updating schemes generalize the WL and Langfeld-Lucini-Rago algorithms as an automatic parameter tuning scheme for umbrella sampling.

Original languageEnglish (US)
Article number174105
JournalJournal of Chemical Physics
Volume147
Issue number17
DOIs
StatePublished - Nov 7 2017

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schedules
sampling
Bins
Sampling
energy methods
histograms
Free energy
polynomials
Tuning
free energy
tuning
Polynomials
optimization
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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Optimal updating magnitude in adaptive flat-distribution sampling. / Zhang, Cheng; Drake, Justin A.; Ma, Jianpeng; Pettitt, Bernard.

In: Journal of Chemical Physics, Vol. 147, No. 17, 174105, 07.11.2017.

Research output: Contribution to journalArticle

Zhang, Cheng ; Drake, Justin A. ; Ma, Jianpeng ; Pettitt, Bernard. / Optimal updating magnitude in adaptive flat-distribution sampling. In: Journal of Chemical Physics. 2017 ; Vol. 147, No. 17.
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