Dear Charles, Thanks for your reply.
Yes, the script works after the clock atoms were deleted (xplor-nih version 2.39). Another question is that the correlation times are optimized and the tauc values are encoded using clock atoms in the newRefine.py. If the clock atoms were deleted, the optimized procedure will not be executed and the value was fixed without the clock atoms, right? In other words, the optimized procedure is not necessary? Thnaks. Best Changdong which should share tauc use the same clockResid. Of course, you could also just fix this value and then forget about the clockResid. > Hello Changdong-- > >> >> Dear Charles and xplor-nih users, >> >> I'm using xplor-nih-v2.39 to calculate protein-dna structures based on >> PRE and NOE data . There are something wrong with my "newRefine.py" >> script. Followed is the ERROR report. >> >> addClockAtoms: using existing atoms in segid: "" resid: 777 >> Traceback (most recent call last): >> File "<string>", line 2, in <module> >> File "/data1/program/xplor-nih-2.39/python/trace.py", line 180, in run >> exec cmd in dict, dict >> File "<string>", line 1, in <module> >> File "newRefine.py", line 88, in <module> >> addClockAtoms(resid) >> File "/data1/program/xplor-nih-2.39/python/prePotTools.py", line 313, >> in >> addClockAtoms >> oAtom = AtomSel(resSel + " and name "+oname )[0] >> File "/data1/program/xplor-nih-2.39/python/wrappers/atomSel.py", line >> 97, in __getitem__ >> def __getitem__(self, *args, **kwargs): return >> _atomSel.AtomSel___getitem__(self, *args, **kwargs) >> IndexError: PyConvert error: range error >> >> I've added the resid TAU (777-782) in my pdb file and attached is the >> newRefine.py script. >> > > Your clock atoms probably have different naming than what is > expected. I suggest you delete your clock atoms and try again. > > best regards-- > Charles > _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
