From: Jan R. <jr...@im...> - 2004-07-14 11:50:35
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Miguel wrote: >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? > > 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. Regards, Jan |