[phenixbb] different occupancies for same molecule; optimize final model question

21 Feb 2016


      On 02/21/2016 11:33 PM, Georg Mlynek wrote:
...
Dear scientific community,
1.
if I put in the gui under Modify selections for: Occupancies / simple 
occupancy refinement
resname SO4
resname GOL
phenix outputs different occupancies for each of the elements in the 
molecule.
Is the atom selection syntax wrong or is it a bug?  (Ready set is also 
not flagging or correcting this, would be nice is this can be implemented)
2. I used phenix optimize final model and I wonder why it refines K 
anisotropic but not NA and CL.
(I would be very nice, if the program could summarize at the end which 
settings and strategies were finally used, so this can be added to the 
publication: I know it is under development)
adp {
      individual {
        isotropic = not (element K)
        anisotropic = (element K)
      }
}
    occupancies {
      individual = resname NA or resname K or resname CL
      remove_selection = None
      constrained_group {
        selection = None
      }
I am using ubuntu 15.10
phenix version dev-2313-000
Many thanks in advance, best regards Georg.