On-the-fly free energy parameterization via temperature accelerated molecular dynamics

Cameron F. Abrams; Eric Vanden-Eijnden

doi:10.1016/j.cplett.2012.07.064

On-the-fly free energy parameterization via temperature accelerated molecular dynamics

Cameron F. Abrams, Eric Vanden-Eijnden

Mathematics

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Abstract

We discuss a method for parametric calculation of free energy functions in arbitrary collective variables using molecular simulations. The method uses a variant of temperature accelerated molecular dynamics to evolve on-the-fly the parameters of the free energy function to their optimum values by minimization of a cumulative gradient error. We illustrate how the method performs using simple examples and discuss its application in the derivation of effective pairwise potentials for multiscale molecular simulations.

Original language	English (US)
Pages (from-to)	114-119
Number of pages	6
Journal	Chemical Physics Letters
Volume	547
DOIs	https://doi.org/10.1016/j.cplett.2012.07.064
State	Published - Sep 21 2012

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "On-the-fly free energy parameterization via temperature accelerated molecular dynamics",

abstract = "We discuss a method for parametric calculation of free energy functions in arbitrary collective variables using molecular simulations. The method uses a variant of temperature accelerated molecular dynamics to evolve on-the-fly the parameters of the free energy function to their optimum values by minimization of a cumulative gradient error. We illustrate how the method performs using simple examples and discuss its application in the derivation of effective pairwise potentials for multiscale molecular simulations.",

author = "Abrams, {Cameron F.} and Eric Vanden-Eijnden",

note = "Funding Information: This research was supported in part by the National Institutes of Health under Grant Nos. R01AI084117 and R01GM100472 , the National Science Foundation through DMS-0708140 , and the Office of Naval Research through grant N00014-11-1-0345 . Ideas presented here were discussed at the workshop entitled, “Modeling soft matter: Linking multiple length and time scales,” at the Kavli Institute for Theoretical Physics at UCSB (supported in part by the National Science Foundation under Grant No. NSF PHY11-25915 ). The authors thank M. Scott Shell, Matej Praprotnik, and Pep Espa{\~n}ol for useful suggestions.",

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doi = "10.1016/j.cplett.2012.07.064",

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On-the-fly free energy parameterization via temperature accelerated molecular dynamics

Abstract

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