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Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties
Author(s) -
Patra Michael,
Karttunen Mikko
Publication year - 2004
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10417
Subject(s) - aqueous solution , force field (fiction) , molecular dynamics , ionic bonding , computation , chemistry , opls , diffusion , thermodynamics , statistical physics , chemical physics , computational chemistry , ion , water model , physics , computer science , algorithm , organic chemistry , quantum mechanics
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. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 678–689, 2004