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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
Open accessAbstract
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
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Lyubartsev, A. P., & Laaksonen, A. (1995) · Physical Review E · doi:10.1103/physreve.52.3730 · Cited by 852
Meyer, H., Biermann, O., Faller, R., Reith, D., & Müller-Plathe, F. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1308542 · Cited by 128
Cited by
Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions
Jensen, K. P., & Jorgensen, W. L. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct600252r · Cited by 451
Osmotic coefficients of atomistic NaCl (aq) force fields
Hess, B., Holm, C., & van der Vegt, N. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2185105 · Cited by 147
Metadata
- Authors
- Patra, M., & Karttunen, M.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2004-02-10
- Volume
- 25
- Issue
- 5
- Pages
- 678-689
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2125807298
- Cited by
- 204
- References
- 2
- FWCI
- 8.01
- Type
- journal article
- Language
- en
- Open access
- green
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- Patra, M., & Karttunen, M. (2004). Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.10417
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