Hello,
I was trying to do an ensemble refinement of a dimeric structure and keep
getting the following error message. Is the NCS potential the only one that's
not supported in ensemble mode or am I missing any kind of additional function
to call before the set-up of the NCS potential?
Best regards,
Marcel
Traceback (most recent call last):
File "<string>", line 2, in <module>
File "/opt/xplor-nih-2.30/python/trace.py", line 180, in run
exec cmd in dict, dict
File "<string>", line 1, in <module>
File "gen_models.py", line 287, in <module>
ncs1 = create_PosDiffPot("ncs1","segid A","segid B")
File "/opt/xplor-nih-2.30/python/posDiffPotTools.py", line 93, in
create_PosDiffPot
pot.addEquivAtomPair( selection[i], selection2[i] )
File "/opt/xplor-nih-2.30/python/wrappers/posSymmPot.py", line 159, in
addEquivAtomPair
def addEquivAtomPair(self, *args, **kwargs): return
_posSymmPot.PosSymmPot_addEquivAtomPair(self, *args, **kwargs)
SystemError: xplor-nih error: PosSymmPot::addEquivAtomPair: EnsembleSimulations
are not supported
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
