[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.
Ralf
More information about the phenixbb
mailing list