Hi all, I am experimenting with using XPLOR for homology modeling - hope this statement does not put off the NMR purists out there :-) When I try to use the TAD protocol, it does not converge to any solution even after several days. The protein is ~280 residues, and there are approximately 9000, 1650 and 125 homology-derived NOE, dihedral and h-bonds restrains, respectively. Is this a hopeless case with this many restraints, or do I need to change something in the nmr_torsion.inp that is provided with the version 2.14? Alternatively, what is the smallest subset of homology-derived NOEs that could still yield a solution for a protein of this size? I tried using just N-N distances, but even that has trouble converging if the distance cut-off is 10 A.
Finally, is there a no-hydrogen topology in present version of XPLOR that I can use instead of protein.par? Many thanks for your help, Mensur Dlakic ========================================================================== | Mensur Dlakic, PhD | Tel: (406) 994-6576 | | Department of Microbiology | Fax: (406) 994-4926 | | Montana State University | | | 109 Lewis Hall, P.O. Box 173520 | http://myprofile.cos.com/mensur | | Bozeman, MT 59717-3520 | E-mail: [email protected] | ==========================================================================
