Optimum bias for fast-switching free energy calculations

Autor(en)

Harald Oberhofer, Christoph Dellago

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Computer Physics Communications

Band

179

Seiten

41-45

Anzahl der Seiten

5

ISSN

0010-4655

DOI

https://doi.org/10.1016/j.cpc.2008.01.017

Publikationsdatum

2008

Peer-reviewed

Ja

ÖFOS 2012

103036 Theoretische Physik, 104022 Theoretische Chemie, 103029 Statistische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/a1fc5513-3eea-4afd-9d97-857d749ac140