Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration and structural properties

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dc.creatorPatra, Michael
dc.creatorKarttunen, Mikko
dc.date2002-11-13
dc.date2003-10-01
dc.date.accessioned2026-07-07T05:48:25Z
dc.date.available2026-07-07T05:48:25Z
dc.descriptionIn this paper 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 reflects 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.
dc.descriptionRevised and extended manuscript
dc.identifierhttps://arxiv.org/abs/physics/0211059
dc.identifierhttp://arxiv.org/abs/physics/0211059
dc.identifierJ. Comput. Chem. 25, 678-689 (2004)
dc.identifierdoi:10.1002/jcc.10417
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/85021
dc.subjectChemical Physics
dc.subjectBiological Physics
dc.titleSystematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration and structural properties
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