Hello Marcel-- > I have been using the steric alignment RDC potential (as in > /eginput/sardc/) for structural refinement, recently. It worked just > like the example and I got nicely refined structural > ensembles. However, I am currently trying to use the same set-up on > a dimeric X-ray structure with segids A and B. Every time Xplor > tries to evaluate my RDC file for this dimer I receive the below > pasted error message. I assumed that it has something to do with an > improper RDC restraint file, so I tested different ways of atom > selection but to no avail. > > Originally: assign (resid 103 and name HN) (resid 103 and name N) 3.440 > 0.105 0.000 1.023 0 > Variant 1: assign (resid 103 and name HN and segid A) (resid 103 and name > N and segid A) 3.440 0.105 0.000 1.023 0 > Variant 2: assign (resid 103 and name HN and (segid A or segid B)) (resid > 103 and name N and (segid A or segid B)) 3.440 0.105 0.000 1.023 0 >
For 2.30 you'll want to use variant 1. Variant 2 (equivalent to omitting the segid specification) will be supported in the next release. > > I can't make too much of the error message so any help is gratefully > acknowledged. > > > File "/opt/xplor-nih-2.29/python/trace.py", line 180, in run Please try upgrading to Xplor-NIH version 2.30, as we did fix some issues along these lines. > SystemError: xplor-nih error: Error: named selection with name > pseudo contains an inconsistent number of atoms. If the upgrade fails, please let me know. Another possible workaround might be to put a protocol.updatePseudoAtoms() before the call to create_SARDCPot. best regards-- Charles
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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