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
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--
Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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