Hi everyone, I am trying to use the ensemble.py script to compute a DNA structure using only NOE and dihedral restraints. I have set ensembleSize=1 and commented out the dipolar and csa restraints. The calculation runs fine, but does not do the final averaging step. Can anyone suggest what might be causing this problem?
Thanks, 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 --
