13.    The final step: getting esds, etc. using L.S. - why doesn't it work?

So, you want to use L.S. and get this structure finished.  But when you do, your job crashes after less than a minute and the output file has this cryptic message:

 ** ARRAY B TOO SMALL FOR THIS PROBLEM **

 What the heck is Array B?!  Fear not.

In Chapter 2.6 of the handbook, this problem is addressed.  It says,

"For both L.S. and CGLS options, it is possible to block the refinement so that a different combination of
parameters is refined each cycle. For example after a large structure has been refined using CGLS (without
BLOC), a final job may be run with L.S. 1, DAMP 0 0 and BLOC 1 (or e.g. BLOC N_1 > LAST for a protein)
to obtain esds on all geometric parameters; the anisotropic displacement parameters are held fixed, reducing the
number of parameters by a factor of three and the cycle time by an order of magnitude."

Voila!  You're ready to publish!
 
 
 

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