[phenixbb] grouped occupancy definitions

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Thu Oct 15 15:40:08 PDT 2009

Did Pavel reply to this already?

> 1) How do I select ACs

altloc A

> 2) How do I constrain water occupancies so that their Q + that of 
> coupled protein atomes does not  exceed 1.  If I match the AC flags 
> for the waters and side chains will this take care of it.

Not if they are in different residues; but it is important to match
the altloc characters to get meaningful nonbonded interactions.
You need to use Pavel's occupancies.constrained_group selections in
addition. I hope Pavel will give you the details on those.


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