On 11/18/2010 05:45 PM, Phil Evans wrote:
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
I absolutely agree with this. It is a disaster of curse when you have a
metal - all nearby side chains rush to take up the density..
Eleanor
