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Hello Xiaogang Niu <[email protected]> wrote: > > I am using a script modified from ../eninput/gb1_rdc/refine.py to > refine a structure with distance restraints and RDCs. Now I want to add the > Ca and Cb chemical shift restraints. I find an example about Carbon chemical > shift potential in ../eninput/mef_dna. But the refine script in this > directory is much different to that I used currently. > > Does anyone have an idea how to add the Carbon chemical shift potential > to the ../eninput/gb1_rdc/refine.py to refine a protein structure? > Please try adding: protocol.initCarb13(["gp_shifta.tbl", "gp_shiftb.tbl"]) potList.append( XplorPot('CARB') ) best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkqz8usACgkQPK2zrJwS/laAugCffulwKXZp+UwlQftOHjNNSkXX PtgAn1tSvKoWKyxS3czAdJaAKl2/Fvvu =fpLs -----END PGP SIGNATURE----- _______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
