Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics

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...

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Bibliographic Details

Published in:	Entropy
Main Authors:	Christoph Dellago, Gerhard Hummer
Format:	Article
Language:	English
Published:	MDPI AG 2013-12-01
Subjects:	fast switching simulations non-equilibrium work theorem fluctuation theorem non-equilibrium molecular dynamics
Online Access:	http://www.mdpi.com/1099-4300/16/1/41