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Wavelet BEM on molecular surfaces: parametrization and implementation

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Abstract

The present paper is dedicated to the rapid solution of boundary integral equations arising from solvation continuum models. We apply a fully discrete wavelet Galerkin scheme for the computation of the apparent surface charge on van der Waals or solvent accessible surfaces. The molecular surface is described in parametric form as a set of four-sided spherical patches. Each patch is exactly represented as rational Bézier surface. Numerical results are reported to illustrate the approach.

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Authors and Affiliations

  1. Institut für Numerische Simulation, Universität Bonn, Wegelerstr. 6, 53115, Bonn, Germany

    Helmut Harbrecht & Maharavo Randrianarivony

Authors
  1. Helmut Harbrecht
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  2. Maharavo Randrianarivony
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Correspondence to Helmut Harbrecht.

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Communicated by W. Hackbusch.

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Harbrecht, H., Randrianarivony, M. Wavelet BEM on molecular surfaces: parametrization and implementation. Computing 86, 1–22 (2009). https://doi.org/10.1007/s00607-009-0050-y

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  • DOI: https://doi.org/10.1007/s00607-009-0050-y

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