Optimum bias for fast-switching free energy calculations
- Author(s)
- Harald Oberhofer, Christoph Dellago
- Abstract
We derive the bias function that minimizes the statistical error of free energy differences calculated in work-biased fast-switching simulations. The optimum bias function is compared to other bias function using a particle pulled through a viscous fluid as an illustrative example. Our analysis indicates that the uncertainty in the free energy is smallest if both dominant and typical work values are sampled with high frequency.
- Organisation(s)
- Computational and Soft Matter Physics
- Journal
- Computer Physics Communications
- Volume
- 179
- Pages
- 41-45
- No. of pages
- 5
- ISSN
- 0010-4655
- DOI
- https://doi.org/10.1016/j.cpc.2008.01.017
- Publication date
- 2008
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103036 Theoretical physics, 104022 Theoretical chemistry, 103029 Statistical physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/a1fc5513-3eea-4afd-9d97-857d749ac140