Some recent techniques for free energy calculations

Eric Vanden‐Eijnden

doi:10.1002/jcc.21332

journal article Jun 05, 2009

Some recent techniques for free energy calculations

Eric Vanden‐Eijnden

Journal of Computational Chemistry Vol. 30 No. 11 pp. 1737-1747 · Wiley

View at Publisher Save 10.1002/jcc.21332

Abstract

AbstractA few recent techniques to calculate free energies in the context of molecular dynamics simulations are discussed: temperature‐accelerated molecular dynamics, which is a method to explore fast the important regions in the free energy landscape associated with a set of continuous collective variables without having to know where these regions are beforehand; the single sweep method, which is a variational method to interpolate the free energy globally given a set of mean forces (i.e., a set of gradients of the free energy) calculated at specific points, or centers, on the free energy landscape; and a Voronoi‐based free energy method for the calculation of the free energy of the Voronoi tessellation associated with a set of centers. We also discuss how this last technique can be used in conjunction with the string method, and how kinetic information such as reaction rates can be calculated by milestoning using the edges of a Voronoi tessellation as milestones. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009

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Details

Published: Jun 05, 2009
Vol/Issue: 30(11)
Pages: 1737-1747
License: View

Authors

E

Eric Vanden‐Eijnden

Courant Institute of Mathematical Sciences, New York University New York New York 10012

Cite This Article

Eric Vanden‐Eijnden (2009). Some recent techniques for free energy calculations. Journal of Computational Chemistry, 30(11), 1737-1747. https://doi.org/10.1002/jcc.21332

Some recent techniques for free energy calculations

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