On 27/05/15 16:16, Oliver Clarke wrote:
Hi all, dragged refinement doesn't seem to work for structures with riding
hydrogens - see linked screen recording showing dragged refinement of the same
structure with and without hydrogens.
https://www.dropbox.com/s/15xs8ylhrx98ljk/dragged_refinement_H_bug.mov?dl=0
This made me laugh (I'm not sure that that was the reaction you were
going for).
Would it be possible to alter this behaviour at some point such that hydrogens
remain firmly attached during dragging, to remedy this?
That would be a good thing - but you can't do it. The whole dragged
atom movement needs to be improved. But for now you can play with the
elasticity:
(set-refinement-drag-elasticity 0.5) ;; or some such.
In the past I have got around this by just doing real space corrections in the
absence of any hydrogens and adding them back in before every cycle of
reciprocal space refinement, but this does not seem like the optimal way to be
doing things.
You are right - it's awkward. I'd like RSR in Coot to do better with
hydrogen atoms.
Paul
