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 contribution | Using bijective maps to improve free-energy estimates |
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Original language | English |
Pages (from-to) | 011113 - 011128 |
Number of pages | 16 |
Journal | Physical Review E: Statistical, Nonlinear, and Soft Matter Physics |
Volume | 79 |
Issue number | 1 |
DOIs | |
Publication status | Published - Jan 2009 |
Bibliographical note
Publisher: American Physical SocietyKeywords
- free-energy calculations
- Monte Carlo methods
- fluctuation theorem