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 |
|---|---|
| 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