[phenixbb] Special position ambiguity
pafonine at lbl.gov
Mon Oct 5 15:15:11 PDT 2015
you need to use
custom_nonbonded_symmetry_exclusions="chain B and resname ..."
as I explained in my email to you earlier this morning. This will
exclude the ligand from clashing with its symmetry mate.
Let me know if you have questions.
On 10/2/15 01:23, R Sarath wrote:
> I have to place two carbon atoms (C3 and C6 - in para positions) of a
> cyclohexane ring from a ligand in special positions (I4122
> space-group), with C6' from the symmetry generated molecule
> overlapping on C3 of the ligand. Can someone please suggest me a way
> to do so. I tried changing the occupancies of C3 and C6 to 0.5. After
> refinement, I observe that they don't overlap but instead spoil the
> fitting of neighbouring atoms of the ligand.
> Thanks in advance,
> phenixbb mailing list
> phenixbb at phenix-online.org
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