Using bijective maps to improve free energy estimates
arXiv:0809.2256 · doi:10.1103/PhysRevE.79.011113
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.
17 pages, 11 figures