期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 25, 期 5, 页码 678-689出版社
WILEY
DOI: 10.1002/jcc.10417
关键词
electrolytes; force fields; molecular dynamics
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 NaC1. 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. (C) 2004 Wiley Periodicals, Inc.
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