On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations

Autor(en)

Wolfgang Lechner, Christoph Dellago

Abstrakt

According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued with large statistical errors, particularly for systems driven strongly away from equilibrium. Recently, several approaches have been suggested for reducing these errors. In this paper we study the efficiency of these methods using two models for which analytical solutions exist.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Journal of Statistical Mechanics: Theory and Experiment

Band

2007

Anzahl der Seiten

30

DOI

https://doi.org/10.1088/1742-5468/2007/04/P04001

Publikationsdatum

2007

Peer-reviewed

Ja

ÖFOS 2012

103019 Mathematische Physik, 103029 Statistische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/2b6aca8c-d754-47c2-82b3-887ea2de3959