[phenixbb] selective nonbonded restraint removal

Cathy Lawson cathy.lawson at rutgers.edu
Tue Sep 4 20:30:38 PDT 2007

Hi Ralf,

That is disappointing.  Lovely maps produced after a few  
phenix.refine runs
for a 1.6 A structure revealed an unexpected tris ligand (TAM) with  
occupancy ~0.5.
The density suggests that when tris is not there,
a side chain moves very close to that position, thus my question.

In other regards phenix seems a great step forward in automating  
refinement, and
I look forward to new developments.

best wishes,

> Hi Cathy,
> > Is it possible to turn off nonbonded restraints for particular
> > residues/monomers, or for atoms with occupancy less than 1.0?
> Nope, sorry. It is on the (long) to-do list.
> BTW: each time someone asks the priority goes up.
> Ralf

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