Using bijective maps to improve free energy estimates
| Autor: | Hahn, A. M., Then, H. |
|---|---|
| Rok vydání: | 2008 |
| Předmět: | |
| Zdroj: | Phys. Rev. E 79, 011113 (2009) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1103/PhysRevE.79.011113 |
| Popis: | 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. Comment: 17 pages, 11 figures |
| Databáze: | arXiv |
| Externí odkaz: |
|