[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!

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