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Comment on “A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach” [J. Chem. Phys.133, 244111 (2010)]
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13.See supplementary material at http://dx.doi.org/10.1063/1.3567489 for the additional figures discussed in the text. [Supplementary Material]
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FIG. 1.

Behavior of the CSC discretization scheme on the dissociation of NaCl in water. The explanation of the different plots can be found in the captions to Figs. 1 and 2 of Ref. 1. The SWIG discretization scheme behaves almost exactly such as the CSC scheme of Ref. 5.

Image of FIG. 2.

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FIG. 2.

Top panel: Energy conservation profile for ab initio MD simulation of glycine in water under the same conditions used in Ref. 1. Bottom panel: Partial profile of the energy of polarization during the same MD simulation showing the region where the transition between the neutral and the zwitterionic form occurs.

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2011-03-17
2014-04-17

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Scitation: Comment on “A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach” [J. Chem. Phys.133, 244111 (2010)]
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3567489
10.1063/1.3567489
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