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  Fast-growth Thermodynamic Integration∶ Results for Sodium Ion Hydration

Hummer, G. (2002). Fast-growth Thermodynamic Integration∶ Results for Sodium Ion Hydration. Molecular Simulation, 28(1-2), 81-90. doi:10.1080/08927020211972.

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Hummer, Gerhard1, Author              
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1Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, USA, ou_persistent22              

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Free keywords: Free Energy Perturbation Theory, Ion Solvation, Monte Carlo Simulation, Nonequilibrium Molecular Dynamics
 Abstract: Slow-growth thermodynamic integration (TI) is a simple method to calculate free energy differences in fluid and macromolecular systems. A recently derived identity (Jarzynski, C. Phys. Rev. Lett. 78, 2690, 1997) permits the calculation of free energy differences from repeated TIs at arbitrary growth rates. Here, I investigate the quantitative accuracy of the resulting 'fast-growth' TI for the charging of a sodium ion in water. To estimate the corresponding free energy of hydration, I use simple expressions involving the means and variances of the non-equilibrium work.

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Language(s): eng - English
 Dates: 2000-082000-122002-01
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1080/08927020211972
BibTex Citekey: hummer_fast-growth_2002
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Title: Molecular Simulation
  Other : Mol. Simul.
Source Genre: Journal
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Publ. Info: London, UK : Taylor & Francis Ltd.
Pages: - Volume / Issue: 28 (1-2) Sequence Number: - Start / End Page: 81 - 90 Identifier: ISSN: 0892-7022
CoNE: https://pure.mpg.de/cone/journals/resource/954925557477