Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics

Autor(en)

Christoph Dellago, Gerhard Hummer

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Max-Planck-Institut für Biophysik

Journal

Entropy

Band

16

Seiten

41-61

Anzahl der Seiten

21

ISSN

1099-4300

DOI

https://doi.org/10.3390/e16010041

Publikationsdatum

01-2014

Peer-reviewed

Ja

ÖFOS 2012

103036 Theoretische Physik, 103015 Kondensierte Materie, 103029 Statistische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/2ba26038-0237-4ad9-883e-882015baa2b5