Hello Kaare--
>
> I have a question concerning an atom selection in a special case. I need to
> make a restraint between a proton and the exact center of an aromatic ring
> (in this case the 6-ring in a tryptophan indole). So far, I've tried to
> define it as an NOE in the following way:
>
> ASSIGN (RESID 19 AND NAME HE3) ( (RESID 20 AND NAME CE2) or (RESID 20 AND
> NAME CZ3) ) 2.5 1.0 1.0
>
> and setting avetype to SUM for this restraint. It was evident, that the 19
> HE3 either was restrained to CE2 OR CZ3 and not in between them. How should I
> write the NOE in order to select the center of the tryptophan ring - is this
> possible?
>
As Keith wrote, Center averaging should do what you want, either in
the Python or old XPLOR interface. Perhaps there's a problem with the
syntax? Brief examples of setting up the noe term can be found in
python/tests/noeTest*.py
and in
test/noetest*.inp
If you can find a case where the distance is definitely not between
the atom in the first selection and the center position of the atoms
in the second, it is a bug, and I'd like to know about it.
best regards--
Charles
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Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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