Patra Michael, Karttunen Mikko
Biophysics and Statistical Mechanics Group, Laboratory for Computational Engineering, Helsinki University of Technology, PO Box 9203, FIN-02015 HUT, Finland.
J Comput Chem. 2004 Apr 15;25(5):678-89. doi: 10.1002/jcc.10417.
In this article we compare different force fields that are widely used (Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic parameters of, in particular, sodium, and, to a lesser extent, chloride, translate into large differences in the computed radial-distribution functions. This uncertainty reflect the incomplete experimental knowledge of the structural properties of ionic aqueous solutions at finite molarity. We discuss possible implications on the computation of potential of mean force and effective potentials.
在本文中，我们比较了在含有氯化钠水溶液的生物物理模拟中广泛使用的不同力场（Gromacs、Charmm - 22/x - Plor、Charmm - 27、Amber - 1999、OPLS - AA）。我们表明，特别是钠的微观参数的不确定性，以及在较小程度上氯的微观参数的不确定性，会转化为计算出的径向分布函数的巨大差异。这种不确定性反映了在有限摩尔浓度下离子水溶液结构性质的实验知识不完整。我们讨论了对平均力势和有效势计算的可能影响。
