Hi Georg,
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
Did you just put SO4 or resname SO4 ? You should use "resname SO4" (quotes are optional).
b) adding an occ.params file to the input files occupancies { individual = resname SO4 ... his looks just fine and should work. Did you undo your attempt to specify selections using "a)" ?
What happens if you run it in the command line: phenix.refine model.pdb data.mtz occ.params ?
leads to phenix error RuntimeError: atom selection syntax error at word "so4". Atom selection string leading to error: SO4
I can reproduce this error only if I use "SO4" instead of correct "resname SO4". Pavel