<div dir="ltr">Dear phenixbb.<div><br></div><div>I am currently running phenix 1.8.2-1309. </div><div><br></div><div>My goal is to use group ADP with 2 b-factors per residue for the protein and individual b-factors for solvent. </div>
<div><br></div><div>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...</div><div><br></div>
<div><div>================== Extract refinement strategy and selections =================</div><div><br></div><div>Refinement flags and selection counts:</div><div> individual_sites = True (4048 atoms)</div><div> torsion_angles = False (0 atoms)</div>
<div> rigid_body = False (0 atoms in 0 groups)</div><div> individual_adp = True (iso = 127 aniso = 0)</div><div> group_adp = True (3921 atoms in 967 groups)</div><div> tls = False (0 atoms in 0 groups)</div>
<div> occupancies = False (0 atoms)</div><div> group_anomalous = False</div></div><div><br></div><div>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.</div>
<div><br></div><div>Any help would be greatly appreciated,</div><div><br></div><div>Regards,</div><div><br></div><div>Joe</div><div><br></div></div>