sc_VDWShape - Man Page

The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom.

Synopsis

#include <molshape.h>

Inherits sc::UnionShape.

VDWShape (const Ref< Molecule > &)
VDWShape (const Ref< KeyVal > &)
void initialize (const Ref< Molecule > &)

The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom.

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Tue Jan 26 2021 Version 2.3.1 MPQC