Hi Joe, hard to tell without looking at the files... Could you please send me the eff and pdb files off list (I don't need the data file as I can simulate it!), then I will be able to comment more meaningfully? From your description of what you are trying to do it should just work fine, so yes, I need to look at the files.. Thanks, Pavel On 7/23/13 8:36 AM, joseph Lyons wrote:

Dear phenixbb.

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,

Regards,

Joe