[phenixbb] selective nonbonded restraint removal

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Tue Sep 4 20:58:20 PDT 2007

Hi Cathy,

> The density suggests that when tris is not there,
> a side chain moves very close to that position

You could model this with alternative conformations. If you assign
"altloc" A and B to two conformers of your protein, and just, say, B
to your TAM, then the ligand would only "see" your B protein. If you
don't define the B conformer (no atoms) then TAM wouldn't see that
part of the protein at all.
Actually, this approach seems better to me than working with
atom selections.


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