26 Problem of unequal atoms in calculating Voronoi volume

• In conventional Voronoi procedure, face is placed halfway between atoms.
• However, as atoms are not the same size (N, C, O), bisection is not really "fair." Volume is misallocated to the smaller atom.
• This unfair division is evident in the calculation of "average" atomic volumes over many crystal structures. An "unfair" allocation will give a high S.D. about the mean.

Talk on Surfaces and Volumes / (C) Mark Gerstein (mbg@hyper.stanford.edu) / May 1996