[phenixbb] phenix.refine last cycle often break geometry for no obvious improvement

Clement Degut clement.degut at york.ac.uk
Wed Nov 18 04:58:53 PST 2020


I regularly encounter this problem with phenix.refine, happened to me with
several structures, at wildly different resolution, so as described in the
title, phenix.refine seems to break perfect geometry in its last cycle (put
3 5 or 10 it's the last), for no obvious improvement in term of other
metrics, actually getting the temporary file just before the last cycle had
given me very good result in the past.

Is there a reason for this behaviour?
A way to get back PDB at a certain point of the refinements cycles would be
really great actually.

example of what I refer to:
[image: image.png]


Clément Dégut
PDRA Dr M Plevin's group
University Of York
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