On 20/11/2021 09:42, Matthew Snee wrote:
I had a bit of trouble getting used to the new COOT real space
refine... it took me an embarrassingly long time to work out that
there is nothing wrong with the fitting/restraints..
You are not alone in finding Coot's RSR unintuitive (at least initially).
it just doesn't seem to allow clashes with parts of the model that
aren't in the selected RSR zone even when the fit would be perfect.
That's right.
To help out, I have added dynamic interaction analysis: use CURLEW to
download the Refinement Tools and then use Refine -> Contact Dots On.
Now when you use RSR you can see what's bumping into what (I usually
have this feature turned on).
Is there a quick way to toggle this feature on/off?
No.
It seems like a nice addition, but it can cause problems where one
incorrect part of a partially built model prevents me building
another, or for cases where two different residues/ligands occupy the
same space at partial occupancy.
The solution is to move the wrong parts of the model out of the way
first - or include them in the set of refining residues.
Paul.
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