Fast-growth Thermodynamic Integration: Results for Sodium Ion Hydration

Author: Hummer G.1

Source: Molecular Simulation, Volume 28, Number 1, 1 January 2002 , pp. 81-90(10)

Publisher: Taylor and Francis Ltd

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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.

Keywords: Nonequilibrium molecular dynamics; Ion solvation; Free energy perturbation theory; Monte Carlo simulation

Document Type: Research article

Affiliations: 1: Laboratory of Chemical Physics, Building 5, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, MD 20892-0520, USA

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