anisotropy woes

Phoebe Rice phoebe at vger.niddk.nih.gov
Thu Jul 6 14:50:52 EST 1995


  I've just started refining something against some disgustingly
anisotropic data.  The manual shows how to apply an overall anisotropic
B to Fobs, which is fine in theory, but in practice sigma is ignored in
refinement, so I would rather not scale up the reflections in the bad
direction where F/sigma is very low to be the equals of the strong
reflections in the good direction.  I tried to get around this by
refining an anisotropic overall B directly before refining the model,
but it appears that only the trace of the matrix is saved, so as soon
as Fcalc is updated, all benefit is lost.  Does anyone have a better
idea?  Should I just alter Fobs and add some sigma-based weighting
scheme?  Or should I just close my eyes, alter Fobs, and proceed as
usual?

Thanks in advance,
Phoebe Rice
Phoebe at vger.niddk.nih.gov



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