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Fast-growth Thermodynamic Integration∶ Results for Sodium Ion Hydration

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


Cite as: http://hdl.handle.net/21.11116/0000-0008-E865-1
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.