[phenixbb] refine occupancies for MET/MSE double conformations
Pavel Afonine
pafonine at lbl.gov
Tue Nov 4 08:25:08 PST 2008
> |-Occupancies
> statistics------------------------------------------------------|
> Sorry: There are atoms with negative occupancies. Check input PDB file.
If it says this, that means there must be an atom or atoms with q<0 in
your input PDB file.
> refinement.refine.strategy=tls+individual_sites+individual_adp+group_anomalous
Note, this will NOT refine occupancies. To refine occupancies, you need
to add "+occupancies" to the line above.
> Any hints on how to proceed ?
Just add "+occupancies" and no need to give any selections.
All the best!
Pavel.
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