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Hello Chaitanya-- > I am using Multiple RDCs, N-H (1DNH) and N-C' (2DNC'), to refine a structure. > I refined it with N-H RDCs, the problem here is refining with N-C RDCs. > As explained in the RDCPot tools and input file from of gb1_rdc > (sa_tmv_bice_rgyr.inp), I scaled the N-C' RDCs with 8.33 factor and then > refined using the following script: > > ! > ----------------------------------------------------------------------------------- > evaluate ($ksani = 0.01) ! overall dipolar force constant > > But all my N-C' RDCs are violated using the above approach. I Qsaupe is > quiet high, even after refinement with N-C' RDCs. Can anyone help me in > this regard. Can anyone also explain me why we use 0.05*ksani for N-C' > instead of 0.120*$ksani. > I don't know what went wrong (if anything). I strongly suggest you instead try refine.py in the eginput/gb1_rdc directory- I think that's much simpler than the old XPLOR scripts, and will automatically report proper R-factor values. I hope this helps. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.11 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk2I9fUACgkQPK2zrJwS/lY65QCeKJRmRFBhZCiLzuEl7ZAJrXcS vb8AnioeWA0BsQL0vqVXvncfiLGyaLM/ =CeN+ -----END PGP SIGNATURE-----
