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Enlarged surface meshes and normalization conditions for columns and rows of matrices in the COSMO method

  • Electrical and Magnetic Properties of Materials
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An Erratum to this article was published on 01 February 2012

Abstract

Earlier, normalization conditions for the columns of the PCM (Polarized Continuum Model) were determined and a method of enlarged surface meshes was developed. We developed similar methods for the COSMO (COnductor-like Screening MOdel). These methods make it possible to introduce larger surface meshes without loss of accuracy and perform fast calculations of the solvation energy and the Born radii in the SGB (Surface Generalized Born) method. In addition, the corrections proposed in this work provide a significant enhancement in the accuracy of numerical calculations.

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Authors and Affiliations

  1. Research Computing Center of Moscow State University, Moscow, Russia

    O. Yu. Kupervasser

  2. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia

    I. P. Kikot’

Authors
  1. O. Yu. Kupervasser
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  2. I. P. Kikot’
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Correspondence to O. Yu. Kupervasser.

Additional information

Original Russian Text © O.Yu. Kupervasser, I.P. Kikot’, 2011, published in Khimicheskaya Fizika, 2011, Vol. 30, No. 10, pp. 86–93.

An erratum to this article can be found at http://dx.doi.org/10.1134/S1990793112660013.

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Kupervasser, O.Y., Kikot’, I.P. Enlarged surface meshes and normalization conditions for columns and rows of matrices in the COSMO method. Russ. J. Phys. Chem. B 5, 873–879 (2011). https://doi.org/10.1134/S199079311109020X

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  • DOI: https://doi.org/10.1134/S199079311109020X

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