On 16 Nov 2010, at 13:22, Paul Emsley wrote:
> Dear Phil,
>
> Sorry for the delay, I am only just back from somewhat extensive travels.
>
> On 01/11/10 12:26, Phil Evans wrote:
>> If I "colour by chain" (my preferred option), metal ions disappear
>
> Thanks for the notification of this bug. It is fixed now, rev 3245.
thanks
>
>> also is there any way of refining a zone around a metal ion without the
>> sidechains vanishing into the metal density? I know the refine-by-sphere
>> ("R") option works better, but then I have no control over what I'm refining
>>
>
> Sphere refine is simply a thin layer around the refine-residues function
> which takes a list of residue specs - that gives you enough control, I hope.
> (You can also trivially change the "radius" in sphere refine.)
>
> Paul.
How do you change the radius?
I had a long chat to Bernhard about this. My feeling is that in order to avoid
"user consternation" ((c) George Sheldrick), RS refinement in Coot should
_never_ move something into space already occupied by another part of the same
molecule (zero occupancy excepted). I realise there are implementation
difficulties, but I do think this is a major problem.
Phil
