Thank you Charles. I'm playing with the first option a bit and think it will help. I appreciate it!
Mikaela On Thu, Nov 10, 2011 at 2:39 PM, Charles Schwieters <charles at schwieters.org>wrote: > > 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: Charles at Schwieters.org > www: http://schwieters.org/cds > phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20111112/d2dfef78/attachment.html
