Hi Oliver,
have you really dragged the methyl carbon far enough? I realised that it
can be difficult to flip these with the hydrogens on (since these are
"holding" it back). However, if you drag enough (maybe zoom out) it
should work. In general it may be easier to drag one of the hydrogen
(terminal atoms!) since these have less geometric restraints to go back
immediately into the previous conformation.
Bernhard
On 27/05/2015 17:16, 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
Would it be possible to alter this behaviour at some point such that hydrogens
remain firmly attached during dragging, to remedy this?
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.
Cheers,
Oliver.
--
***************************************************
Dr. Bernhard Lohkamp
Associate Professor/Docent
Div. Molecular Structural Biology
Dept. of Medical Biochemistry and Biophysics (MBB)
Karolinska Institutet
S-17177 Stockholm
Sweden
phone: (+46) 08-52487651
fax: (+46) 08-327626
email: [email protected]
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