Using bijective maps to improve free energy estimates

Details Using bijective maps to improve free energy estimates Using bijective maps to improve free energy estimates

2008-09-12

arxiv.org/abs/0809.2256v1

Phys. Rev. E 79, 011113 (2009)

Physics

Condensed Matter

Statistical Mechanics

17 pages, 11 figures

Scientific paper

10.1103/PhysRevE.79.011113

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.

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