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Hello Xiaogang-- >> On Fri, Sep 18, 2009 at 4:51 PM, <[email protected]> wrote: >> >> Please try adding: >> >> protocol.initCarb13(["gp_shifta.tbl", >> "gp_shiftb.tbl"]) >> potList.append( XplorPot('CARB') ) >> > Do the gp_shifta.tbl and gp_shiftb.tbl refer to the chemical shift > file for Ca and Cb? sorry, that was a bit confusing. You usually place all the shift assignments in a single file, and the incantation is: protocol.initCarb13("file.tbl") potList.append( XplorPot('CARB') ) > I saw in the input files of ../eninput/mef_dna, > there is only one input file for Ca and Cb chemical shift, in the > format like below: > > !! R2 > assign ( segid a and resid 1 and name c ) ( segid a and resid 2 and name n ) > ( segid a and resid 2 and name ca) ( segid a and resid 2 and name c ) > ( segid a and resid 3 and name n ) 59.13 > 30.13 > > I think the first is Ca and the second is Cb, is it right? correct. The first number is for Ca and the second for Cb. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkq1dvoACgkQPK2zrJwS/lZFCgCfS1ODJnoT2VpDRTNARJpiLTjK HWUAn1mIOxQ+/kYZ0Vz83tdOmmSndoFy =4rhd -----END PGP SIGNATURE----- _______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
