3 years ago

Reply to “Molecular mechanics models for the image charge”

Reply to “Molecular mechanics models for the image charge”
Stefano Corni
We have considered the system investigated by Steinmann et al. by means of the image charge model originally proposed in Iori and Corni, J. Comput. Chem. 2008, 29, 1656. Qualitatively correct results are obtained, that compare favorably with the relevant analytical benchmarks. We show that the effect of the asymmetry of the rod model can be controlled, when needed, as originally suggested, that is, by shorter rods. This strategy does not increase neither the complexity of the model nor its computational cost. © 2017 Wiley Periodicals, Inc. The Drude rod model introduced to include image interaction in molecular dynamics simulations [Iori and Corni, J. Comput. Chem. 2008, 29,1656] is tested for the water-metal distances explored by Steinmann et al. It is shown that such model provides qualitatively correct results, in contrast with Steinmann et al.'s findings. The effects associated to the finite rod length can be controlled by shorter rods, as suggested in the original work.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.24855

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