Hello,
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
I can't make too much of the error message so any help is gratefully
acknowledged.
Best regards,
Marcel
Traceback (most recent call last):
File "<string>", line 2, in <module>
File "/opt/xplor-nih-2.29/python/trace.py", line 180, in run
exec cmd in dict, dict
File "<string>", line 1, in <module>
File "gen_dimer.py", line 163, in <module>
rdc1 = create_SARDCPot("RDC1","rdcs_1.tbl")
File "/opt/xplor-nih-2.29/python/sardcPotTools.py", line 38, in
create_SARDCPot
rdc = SARDCPot(name,restraints,esim)
File "/opt/xplor-nih-2.29/python/wrappers/sardcPot.py", line 239, in SARDCPot
return PotProxy( realSARDCPot(*args) )
File "/opt/xplor-nih-2.29/python/wrappers/sardcPot.py", line 148, in __init__
self.__oldinit__(*args)
File "/opt/xplor-nih-2.29/python/wrappers/sardcPot.py", line 135, in __init__
this = _sardcPot.new_SARDCPot(*args)
File "<string>", line 2, in new_SARDCPot
SystemError: xplor-nih error: Error: named selection with name pseudo contains
an inconsistent number of atoms.
Marcel Jurk
Leibniz-Institut fuer Molekulare Pharmakologie (FMP)
Solution NMR (AG Schmieder)
Robert-Roessle-Str. 10
13125 Berlin
Germany
eMail: jurk at fmp-berlin.de
Phone: +49-30-94793223
Fax: +49-30-94793169
