Pellequer Jean-Luc wrote:
> So, would one try to insert additional hbond terms to get an ideal hbond
> geometry and - above all - how can that be accomplished?
>> Regards, Chris
>> ----- End Included Message -----
>> A more appropriate question would be: What is an ideal hbond geometry?
> This is still an open and vigorous debate!
Right, but there are certainly limits for what should be considered
being a hydrogen bond and - correct me if I'm wrong - positioning of
hydrogens via NOE constraints is not rigorous enough to take care of
this question.
So I feel, I have to include additional restraint to get a good (visual)
local geometry.
Regards, Chris
--
Dr. Christoph Steinbeck - PGP available on my homepage
mailto:stein at microvirus.chem.tufts.edu -
http://www.tufts.edu/~csteinbe/
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