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Entropy 2014, 16(1), 41-61; doi:10.3390/e16010041
Article

Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics

1,*  and 2
Received: 10 October 2013; in revised form: 12 November 2013 / Accepted: 19 November 2013 / Published: 27 December 2013
(This article belongs to the Special Issue Molecular Dynamics Simulation)
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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 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.
Keywords: fast switching simulations; non-equilibrium work theorem; fluctuation theorem; non-equilibrium molecular dynamics fast switching simulations; non-equilibrium work theorem; fluctuation theorem; non-equilibrium molecular dynamics
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Dellago, C.; Hummer, G. Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics. Entropy 2014, 16, 41-61.

AMA Style

Dellago C, Hummer G. Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics. Entropy. 2014; 16(1):41-61.

Chicago/Turabian Style

Dellago, Christoph; Hummer, Gerhard. 2014. "Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics." Entropy 16, no. 1: 41-61.


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