OK, thanks. Follow-on question, in the statement evaluate ($rms_sani_JNH=$result) evaluate ($R_sani_JNH=$result/12.3)
How are the $rms values determined? And what is the factor of 12.3 for? Thanks, Tom On Jun 24, 2010, at 2:25 PM, Charles at Schwieters.org wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > Hello Tom-- > >> I tried updating some old refinement scripts that use the "sani" >> statement to incorporate RDC data, with fixed values of axial and >> rhombic terms that we get by fitting experimental RDCs to calculated >> structures in the PALES program. (I know there are better ways of >> doing this these days, but I was in a hurry). PALES outputs values >> that need to be corrected for the maximum dipolar couplings of a >> given spin pair. I used three sets of RDCs, N-NH, C'-Ca and N-C'. >> After the correction, the absolute values of A and Rh that I get for >> all three sets are very similar (all obtained with the same alignment >> medium, so no surprise there). >> >> My question is, once XPLOR gets the A and Rh terms, how does it >> correct for the differences in the magnitudes of the couplings when >> calculating the energetics and errors? Two of the classes that I >> used in defining the RDCs had arbitrary names (JNC and JCC). Only >> JNH is a class that was previously defined in the script. I note >> that our fits from PALES are much better than what the output of >> XPLOR suggests they are; so I suspect there is some correction term >> that I am missing. >> > > In the old XPLOR scripts, you must specify separate COEF statements > for > classes with experiments involving different nulcei. You must make > sure > that the values of Da are scaled appropriately. In the Python > interface > there are tools to help with this. > > best regards-- > Charles > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.10 (GNU/Linux) > Comment: Processed by Mailcrypt 3.5.9 <http:// > mailcrypt.sourceforge.net/> > > iEYEARECAAYFAkwjoxwACgkQPK2zrJwS/lY+hwCfdbdc2+g/3caKVaWbOl6oDGEL > kPsAn3J4agIstbZEDKun78sOlh4PG/ey > =C0Wr > -----END PGP SIGNATURE-----
