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
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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