[phenixbb] Fixing a ligand by a symmetry axis
pafonine at lbl.gov
Thu Nov 4 08:14:51 PDT 2010
> I tried setting the occupancy to 0.5 however it still moved the atoms
> out of position.
hm... then I don't know. If you send me the data and model and parameter
file (if any used) then I will have a look and may be talk to collegues
> Is there a way I can prevent phenix.refine from moving any of the
> ligand atoms in the last round of refinement, or alternatively add a
> restraint that will apply across the symmetry axis?
Technically, there are many ways to force the molecule to stay where you
want. But normally it shouldn't move in the first place, so it is good
to find why it is moving out of place, and if we fail to find this out
then we can force it.
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