Some connections between importance sampling and enhanced sampling methods in molecular dynamics

Please always quote using this URN: urn:nbn:de:0297-zib-64289
  • Enhanced sampling methods play an important role in molecular dynamics, because they enable the collection of better statistics of rare events that are important in many physical phenomena. We show that many enhanced sampling methods can be viewed as methods for performing importance sampling, by identifying important correspondences between the language of molecular dynamics and the language of probability theory. We illustrate these connections by highlighting the similarities between the rare event simulation method of Hartmann and Schütte (J. Stat. Mech. Theor. Exp., 2012), and the enhanced sampling method of Valsson and Parrinello (Phys. Rev. Lett. 113, 090601). We show that the idea of changing a probability measure is fundamental to both enhanced sampling and importance sampling.

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Author:Jannes Quer, Han Lie
Document Type:ZIB-Report
MSC-Classification:60-XX PROBABILITY THEORY AND STOCHASTIC PROCESSES (For additional applications, see 11Kxx, 62-XX, 90-XX, 91-XX, 92-XX, 93-XX, 94-XX)
Date of first Publication:2017/09/06
Series (Serial Number):ZIB-Report (17-30)
Published in:To appear in: Juornal of Chemical Physics