Journal
MOLECULAR SIMULATION
Volume 28, Issue 1-2, Pages 81-90Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020211972
Keywords
nonequilibrium molecular dynamics; ion solvation; free energy perturbation theory; Monte Carlo simulation
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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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