>>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?
Yes, I think that going to the 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. After giving this a little thought I realized that it is not any more difficult. You only have to take the distance to the center of the atom minus the radius of the atom. Miguel ------------------------------------------------------- This SF.Net email sponsored by Black Hat Briefings & Training. Attend Black Hat Briefings & Training, Las Vegas July 24-29 - digital self defense, top technical experts, no vendor pitches, unmatched networking opportunities. Visit www.blackhat.com _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
