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Free Energy Calculations with Reduced Potential Cutoff Radii

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Queensland Micro- and Nanotechnology Centre and School of Biomolecular and Physical Sciences, Griffith University, Brisbane, Queensland 4111, Australia
Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Queensland 4072, Australia
§ School of Chemistry and Molecular Biosciences, The University of Queensland, Brisbane, Queensland 4072, Australia
*Phone: +61 7 33463939. Fax: +61 7 33463992. E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2013, 9, 4, 2083–2089
Publication Date (Web):March 5, 2013
https://doi.org/10.1021/ct300953u
Copyright © 2013 American Chemical Society

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    Abstract

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    The Jarzynski Equality, the Crooks Fluctuation Theorem, and the Maximum Likelihood Estimator use a nonequilibrium approach for the determination of free energy differences due to a change in the state of a system. Here, this approach is used in combination with a novel transformation algorithm to increase computational efficiency in simulations with interacting particles, without losing accuracy. The algorithm is shown to work well for a Lennard-Jones fluid undergoing a change in density over three very different density ranges, and for the systems considered the algorithm demonstrates computational savings of up to approximately 90%. The results obtained directly from the Jarzynski Equality and from the Maximum Likelihood Estimator are also compared.

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    Cited By

    This article is cited by 1 publications.

    1. Chenyang Sun, Yaning Zhang, Chaofeng Hou, Wei Ge. A new correlation model for predicting the melting and boiling temperatures of the Lennard-Jones systems. Physica Scripta 2023, 98 (1) , 015702. https://doi.org/10.1088/1402-4896/aca443

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