Phys. Rev. E 79, 011113 (2009) [16 pages]Using bijective maps to improve free-energy estimatesReceived 12 September 2008; published 13 January 2009 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. © 2009 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevE.79.011113
DOI:
10.1103/PhysRevE.79.011113
PACS:
05.40.−a, 05.70.Ln
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