[phenixbb] Group ADP refinement
josephalyons at gmail.com
Tue Jul 23 08:36:08 PDT 2013
I am currently running phenix 1.8.2-1309.
My goal is to use group ADP with 2 b-factors per residue for the protein
and individual b-factors for solvent.
However, this does not seem to be working even though the system seems to
recognise what I want to do. The refinement output gives what looks like
individual b-factor refinement...
================== Extract refinement strategy and selections
Refinement flags and selection counts:
individual_sites = True (4048 atoms)
torsion_angles = False (0 atoms)
rigid_body = False (0 atoms in 0 groups)
individual_adp = True (iso = 127 aniso = 0)
group_adp = True (3921 atoms in 967 groups)
tls = False (0 atoms in 0 groups)
occupancies = False (0 atoms)
group_anomalous = False
In troubleshooting it appears that with Group ADP with 2 b-factors per
residue, the solvent B-factors are not being refined, i.e., remaining at
the Wilson B that I set previously. For Group ADP with 1 b-factors per
residue - everything appears to refine OK.
Any help would be greatly appreciated,
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