[phenixbb] occupancy refinement
georg.mlynek at univie.ac.at
Mon Aug 12 12:43:41 PDT 2013
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
individual = resname SO4
remove_selection = None
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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