Hello Mikaela-- > > I am doing a structure refinement using RDCs with refine.py. I have > several residues that I would like to allow the RDCs to vary more > because they are broadened and thus the measurement isn't as > accurate. I know that the "error" value in the RDC input table > isn't used for a harmonic potential, but is there another way to > specify residue specific error? Does anyone know what is typically > done in these cases? Thank you for your help! >
You can divide the rdcs into separate classes based on the broadening and use a separate potential term with different force constant (but the same alignment tensor) for each class. Alternately, you might try using the ``square well'' potential with appropriate errors placed in each assignment statement. hope this helps-- 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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