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?
Best Regards, Eugene Eugene DeRose, Ph.D. NIEHS NMR Laboratory Manager Global Health Sector SRA International, Inc. Contractor to NIEHS/DIR National Institute of Environmental Health Sciences Research Triangle Park, NC 27709 919.541.1981 voice 919.541.5707 fax derose at niehs.nih.gov www.niehs.nih.gov www.sra.com Enhancing Human Health Around the World Everyday --
