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Hello Eugene-- > I am using the dna_refi/refine_full.inp script to compute a DNA structure > without RDC restraints. To check my calculation, I carried out the > XPLOR-NIH vs 2.25 test calculation on the model dodecamer, using the full > restraints and using only the NOE and dihedral restraints. The RMSD between > the two structures is considerably greater than the RMSDs between the fullxx > and nodipxx structures reported in Table 3. of Kuszewski et al., JACS 2001, > 123, 3903-3918. Does anyone have any suggestions on what might be causing > this discrepancy? > To reproduce those calculations with the old XPLOR scripts, you are probably best served to grab Marius' scripts from here: http://spin.niddk.nih.gov/clore/Software/Xplor_NIH_example.html These calculations should continue to work, so please write if to continue to find discrepancies. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkv77ccACgkQPK2zrJwS/laBwQCghgC2mSacNDvsUGNIVCticyKQ 3T4AnR8mFXwlnQr5cpWTdRNJyVgdh5z2 =RBjZ -----END PGP SIGNATURE-----
