Hello Charles
thank you for your help.
Your suggestion did work well. All energies are OK now (except the ones
for RDCs), no message about a "cycle link", but ... the calculation stop,
after having written the violations file for structure 0.
Here is the error message:
Traceback (most recent call last):
File "<string>", line 2, in <module>
File "/PROG/LINUX/prog/Xplor-NIH/xplor-nih-2.26/python/trace.py", line
180, in run
exec cmd in dict, dict
File "<string>", line 1, in <module>
File "refinementSchwieters.py", line 385, in <module>
averageCompSel="not resname ANI and not name H*" ).run()
File
"/PROG/LINUX/prog/Xplor-NIH/xplor-nih-2.26/python/simulationTools.py",
li ne 281, in run
s.structLoopAction(s)
File "refinementSchwieters.py", line 366, in calcOneStructure
loopInfo.writeStructure(potList)
File
"/PROG/LINUX/prog/Xplor-NIH/xplor-nih-2.26/python/simulationTools.py",
li ne 626, in writeStructure
user = pwd.getpwuid(os.geteuid())[0]
KeyError: 'getpwuid(): uid not found: 1137'
PyInterp::command: error executing: >execfile('refinementSchwieters.py')<
I would be grateful if you helped me passing trough this step as well!
thank anyways.
H?l?ne
-
--
H?l?ne D?m?n?, PhD
Centre de Biochimie Structurale
UMR 5548 CNRS-UM1-INSERM UMR 554
29, rue de Navacelles
34090 Montpellier Cedex
France
Tel: +33 (0) 4 67 41 77 01
Fax: +33 (0) 4 67 41 79 13
e-mail: Helene.Demene at cbs.cnrs.fr
--
Passerelle antivirus CBS
