dorsal/arxiv
View SchemaSystematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration and structural properties
| Authors | Michael Patra, Mikko Karttunen |
|---|---|
| Categories | |
| ArXiv ID | physics/0211059 |
| URL | https://arxiv.org/abs/physics/0211059 |
| DOI | 10.1002/jcc.10417 |
| Journal | J. Comput. Chem. 25, 678-689 (2004) |
Abstract
In 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.
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"abstract": "In this paper we compare different force fields that are widely used\n(Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical\nsimulations containing aqueous NaCl. We show that the uncertainties of the\nmicroscopic parameters of, in particular, sodium and, to a lesser extent,\nchloride translate into large differences in the computed radial-distribution\nfunctions. This uncertainty reflects the incomplete experimental knowledge of\nthe structural properties of ionic aqueous solutions at finite molarity.We\ndiscuss possible implications on the computation of potential of mean force and\neffective potentials.",
"arxiv_id": "physics/0211059",
"authors": [
"Michael Patra",
"Mikko Karttunen"
],
"categories": [
"physics.chem-ph",
"physics.bio-ph"
],
"doi": "10.1002/jcc.10417",
"journal_ref": "J. Comput. Chem. 25, 678-689 (2004)",
"title": "Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration and structural properties",
"url": "https://arxiv.org/abs/physics/0211059"
},
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