Using bijective maps to improve free-energy estimates

Aljoscha M. Hahn, H Then

Research output: Contribution to journalArticle (Academic Journal)peer-review

14 Citations (Scopus)

Abstract

We derive a fluctuation theorem for generalized work distributions, related to bijective mappings of the phase spaces of two physical systems, and use it to derive a two-sided constraint maximum likelihood estimator of their free-energy difference which uses samples from the equilibrium configurations of both systems. As an application, we evaluate the chemical potential of a dense Lennard-Jones fluid and study the construction and performance of suitable maps.
Translated title of the contributionUsing bijective maps to improve free-energy estimates
Original languageEnglish
Pages (from-to)011113 - 011128
Number of pages16
JournalPhysical Review E: Statistical, Nonlinear, and Soft Matter Physics
Volume79
Issue number1
DOIs
Publication statusPublished - Jan 2009

Bibliographical note

Publisher: American Physical Society

Keywords

  • free-energy calculations
  • Monte Carlo methods
  • fluctuation theorem

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