Section: New Software and Platforms


Keywords: Mesher - Molecular surface

Scientific Description: An increasingly important part of quantum chemistry is devoted to molecular surfaces. To model such a surface, each constituting atom is idealized by a simple sphere. Surface mesh generation techniques are then used either for visualization or for simulation, where mesh quality has a strong influence on solution accuracy. First, a boundary representation (B-rep) of the surface is obtained, i.e. a set of patches and the topological relations between them. Second, an appropriate parameterization and a metric map are computed for each patch. Third, meshes of the parametric domains are generated with respect to an induced metric map, using a combined advancing-front generalized-Delaunay approach. Finally these meshes are mapped onto the entire surface. Several application examples illustrate various capabilities of our method.

Functional Description: BLMOL is a molecular surface mesher.