[phenixbb] occupancy refinement

Dalibor Milic dmilic at chem.pmf.hr
Thu Nov 25 14:34:50 PST 2010


On Čet, studeni 25, 2010 23:29, Pavel Afonine wrote:
> Could you please send the fraction of your PDB file containing atoms in
> question and explain occupancies of which atoms should be constrained in
> refinement and how. I think I'm confused now about what you are trying
> to achieve...

You have answered my question in your first post. I tried to achieve exactly

> constraint #1: occupancy(AGLU A 30) + occupancy(BGLU A 30)=1
> constraint #2: occupancy(AGLU A 30) = occupancy(AALA A 451)

which is currently not available in Phenix (as you wrote).

Best regards,
Dalibor

-- 
Dalibor Milic
Laboratory of General and Inorganic Chemistry
Department of Chemistry
Faculty of Science
University of Zagreb
Horvatovac 102a
HR-10000 Zagreb
Croatia

phone:  +385 1 460 6377
fax:    +385 1 460 6341
e-mail: dmilic at chem.pmf.hr




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