[phenixbb] occupancy refinement

Georg Mlynek georg.mlynek at univie.ac.at
Mon Aug 12 12:43:41 PDT 2013

Dear All,

1. I would like to do occupancy refinement for several sulfat (and 
HEPES; 3-letter code EPE) molecules  (nothing specific in mailing list 
and documentation about this).

If I set the occupany in coot to a value between 0 and 1 it works perfect.

However I want to do this  in the future giving a occ.params file or 
with the gui.

a) In gui  under refinement settings --> mody selection for 
-->ocupancies--> individual selection I put SO4

I get an error saying AtomSelectionError

b) adding an occ.params file to the input files

refinement {
   refine {
     occupancies {
       individual = resname SO4
       remove_selection = None
       constrained_group {
         selection = None

leads to phenix error
RuntimeError: atom selection syntax error at word "so4". Atom selection 
string leading to error: SO4

What am I doing wrong?

Thank you very much in advance, best regards Georg.

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