Miguel wrote:
center would be easier? but I think, for a molecular surface (extending VDW) it would be better to divide them ~according to the VDW radii, to use the shortest distance to the atom (VDW) surface.Jan wrote:
P.S. about the association of surfaces, I suggest, they should be
associated with the nearest associated atom.
OK.
Q: Any suggestions as to how to define 'closest'? Is it closest to the
atom centers or closest to any point on either atom surface?
Regards, Jan
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