Maria Håkansson wrote:
Regarding protons in coot version 0.5,
I am using shelx to refine my 1.2 Å data and I am refining the hydrogen
atoms. Subsequent rebuilding in
coot is difficult though since hydrogens often does not "follow" when
you do side chain rebuilding using
add alternative conformation
edit chi angles
real space refine
rotate translate zone
and so on
For the moment I have quit transfering hydrogens to coot and add the
hydrogens every refinment cycle, though
it would be good I think if I could see them in coot without bothering
about wrong positions.
Somewhat belatedly I'd like to add to my previous comments
> add alternative conformation
This works fine for me.
> edit chi angles
This fails because for chi angles Coot uses the Refmac dictionary to
know what is connected to what (if it can). The work-around is to
rename the refmac dictionary so Coot can't find it - which will force
Coot to find bond by distance criteria.
> real space refine
Yes this fails. Hydrogens are named differently to SHELX hydrogens. In
principal this could be made to work if the dictionary was reworked to
use SHELX hydrogen names. This would also fix the chi angles problem
too of course.
> rotate translate zone
This works fine for me too.
Paul.
