Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics
- Author(s)
- Christoph Dellago, Gerhard Hummer
- Abstract
As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms of the statistics of work carried out on a system during non-equilibrium transformations. This exact result, as well as the related Crooks fluctuation theorem, provide the basis for the computation of free energy differences from fast switching molecular dynamics simulations, in which an external parameter is changed at a finite rate, driving the system away from equilibrium. In this article, we first briefly review the Jarzynski identity and the Crooks fluctuation theorem and then survey various algorithms building on these relations. We pay particular attention to the statistical efficiency of these methods and discuss practical issues arising in their implementation and the analysis of the results.
- Organisation(s)
- Computational and Soft Matter Physics
- External organisation(s)
- Max Planck Institute of Biophysics
- Journal
- Entropy
- Volume
- 16
- Pages
- 41-61
- No. of pages
- 21
- ISSN
- 1099-4300
- DOI
- https://doi.org/10.3390/e16010041
- Publication date
- 01-2014
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103036 Theoretical physics, 103015 Condensed matter, 103029 Statistical physics
- Keywords
- ASJC Scopus subject areas
- General Physics and Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/2ba26038-0237-4ad9-883e-882015baa2b5