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On-the-fly free energy parameterization via temperature accelerated molecular dynamics
Journal article   Open access   Peer reviewed

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

Cameron F Abrams and Eric Vanden-Eijnden
Chemical physics letters, v 547, pp 114-119
21 Sep 2012
DOI: https://doi.org/10.1016/j.cplett.2012.07.064
PMID: 23226688
Featured in Collection :   UN Sustainable Development Goals @ Drexel
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https://doi.org/10.1016/j.cplett.2012.07.064View
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Abstract

[Display omitted] ► Our method can determine parameters of a free energy in molecular simulations. ► Free-energy gradients from temperature-accelerated MD are used on-the-fly. ► We demonstrate our method in derived effective potentials for coarse-grained simulations. 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.

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24 citations in Web of Science
24 citations in Scopus

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Collaboration types
Domestic collaboration
Web of Science research areas
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
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