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Wavelet BEM on molecular surfaces: solvent excluded surfaces

: Harbrecht, H.; Randrianarivony, M.


Computing 92 (2011), Nr.4, S.335-364
ISSN: 0010-485X
Fraunhofer SCAI ()

The present paper is concerned with the rapid solution of a boundary integral equation for the apparent surface charge which arises from solvation continuum models. In order to apply the wavelet Galerkin scheme the molecular surface needs to be represented as a parametric surface consisting of smooth four-sided patches. We develop an algorithm which decomposes a solvent excluded surface into a set of globally continuous four-sided NURBS patches. Numerical experiments are carried out to demonstrate the feasibility and scope of the present approach.