MPQC
2.3.1
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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. More...
#include <molshape.h>
Public Member Functions | |
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.