special positions

Matthew Pugmire pugmire at BIO.CORNELL.EDU
Thu Feb 15 15:54:37 EST 1996


i was wondering if anyone could give me more info than is in the xplor manual
on p. 181 concerning special positions.  it says that xplor recognizes automatically
when an atom is on a special position with regards to occupancy, but what about
when an electron density map is computed?  does xplor automatically scale for this
so that you don't get a bigger peak than you should?  for example, if i have an atom
that sits right on a 3-fold axis, how is xplor calculating electron density for that
point when i compute a map?  does it know that there is really only one atom there
instead of the original + 2 symmetry related atoms?

thanks for any help

matt pugmire
pugmire at bio.cornell.edu



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