Fast-growth thermodynamic integration: Results for sodium ion hydration

被引：21

作者：

Hummer, G ^{[1
]}

机构：

[1] NIDDKD, Chem Phys Lab, NIH, Bethesda, MD 20892 USA

来源：

MOLECULAR SIMULATION | 2002年 / 28卷 / 1-2期

关键词：

nonequilibrium molecular dynamics; ion solvation; free energy perturbation theory; Monte Carlo simulation;

D O I：

10.1080/08927020211972

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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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收藏

页码：81 / 90

页数：10

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