15 Oct
2009
15 Oct
'09
7:40 p.m.
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. Ralf