[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
> 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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