Molecular Mechanics Models for the Image Charge, a Comment on "Including Image Charge Effects in the Molecular Dynamics Simulations of Molecules on Metal Surfaces"
- Author(s): Steinmann, SN
- Fleurat-Lessard, P
- Gotz, AW
- Michel, C
- de Morais, RF
- Sautet, P
- et al.
Published Web Locationhttps://doi.org/10.1002/jcc.24861
We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.
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