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Authors = Gerhard Hummer

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21 pages, 240 KiB  
Article
Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics
by Christoph Dellago and Gerhard Hummer
Entropy 2014, 16(1), 41-61; https://doi.org/10.3390/e16010041 - 27 Dec 2013
Cited by 67 | Viewed by 12230
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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