Hello Karuna--
> > I am trying to refine a cyana output structure against RDC and NOE data using > xplor. This cyana pdb has already been converted into xplor format using > pdbstat. > I am using modified version of refine.py script that has floating Da and Rh > while > running the structure calculation. > ... > pot = create_NOEPot(name,file) > > File "/Users/Shared/nmrware/xplor-nih-2.48/python/noePotTools.py", line 57, > in > create_NOEPot > > noe.addRestraints(open(file).read()) > > File "/Users/Shared/nmrware/xplor-nih-2.48/python/wrappers/noePot.py", line > 365, in addRestraints > > return _noePot.NOEPot_addRestraints(self, *args, **kwargs) > > SystemError: xplor-nih error: error reading restraint: selection string > (resid > 163 and name O ) selects no atoms > The problem seems to be that you have a distance restraint involving a non-existent atom (resid 163 and name O). best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
