Thank you Charles for the kind explanation. I am already looking forward to your implementation of NCS potentials in ensembles.
Best regards, Marcel Marcel Jurk Leibniz-Institut fuer Molekulare Pharmakologie (FMP) Solution NMR (AG Schmieder) Robert-Roessle-Str. 10 13125 Berlin Germany eMail: [email protected] Phone: +49-30-94793223 Fax: +49-30-94793169 >>> Charles Schwieters <[email protected]> 03/29/12 5:44 PM >>> Hello Marcel-- > > I was trying to do an ensemble refinement of a dimeric structure and > keep getting the following error message. Is the NCS potential the > only one that's not supported in ensemble mode or am I missing any > kind of additional function to call before the set-up of the NCS > potential? For symmetric dimers, usually two terms are used in single structure calculations, an ``NCS'' term to force the subunits to be identical and a distance symmetry term to enforce C2 symmetry. These terms can be used in ensemble calculations to force each ensemble *member* to have these properties, however this is over-restraining the system, as, in general, only the overall ensemble requires these symmetries. In the latest Xplor-NIH release, the distance symmetry term can be used to restrain the average ensemble position using the setup below. There currently is no term for the NCS portion- I happen to be working on it now and hope to have something working by next week. best regards-- Charles from distSymmTools import create_DistSymmPot, genDimerRestraints dSymmP = create_DistSymmPot('dSymmP') for r in genDimerRestraints(segids=['A','B'], #specify appropriate range resids=range(10,150,10)): dSymmP.addRestraint(r) pass dSymmP.setShowAllRestraints(True) dSymmP.setEnsembleAveType("average") potList.append(dSymmP) _______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
