Hi Greg, Unfortunately, the answer is no. Surprisingly, you're the first person to ever ask for this feature. I'll look into it and see what the most elegant way of implementing it would be.
But regarding the problem you're running into with NOEs, I can offer some more useful advise. Cases where NOE violations appear when the rama term is turned on are almost always the result of a bad NOE restraint. So take a close look at the violations that appear when you refine with krama = 20, and you will probably find an error. Let me know if you're still having problems. --JK On Jan 6, 2006, at 3:13 PM, Gregory Zornetzer wrote: > Hi all, > > I'm trying to refine a structure where a portion of the protein > does not > have NOESY restraints associated with it. However, I would like to > apply > the database potentials so that the structures that I generate at > least > have reasonable ramachandran plots. However, if I use a standard > krama of > 1, it seems like my structures still have poor ramachandran > statistics. > If I increase krama to 20, I get better ramachandran stats, but I > think > that the number of violated NOE restraints have increased. Is > there a way > to restrain a portion of a protein with a stronger database potential > while the rest of the protein is restrained with a weaker potential? > I'm using a script modified from the refinement protocol in > eginput/gb1_rdc. > > Thanks, > -Greg Zornetzer > [email protected] > _______________________________________________ > Xplor-nih mailing list > [email protected] > http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
