Hi,
I am trying to generate homodimer by Xplor-nih.
I have found that I should add this script to fold_nordc.py:
# ``NCS'' term - keep dimer subunits identical
from posDiffPotTools import create_PosDiffPot
diNCS = create_PosDiffPot("diNCS","segid A","segid B")
potList.append(diNCS)
# this assumes the two subunits have segids A and B:
from distSymmTools import create_DistSymmPot, genDimerRestraints
dSymm = create_DistSymmPot('dSymm')
for r in genDimerRestraints(segids=['A','B'],
resids=range(10,150,10)):
dSymm.addRestraint(r)
pass
dSymm.setShowAllRestraints(True)
potList.append(dSymm)
Anyway the run have stopped after 50 s with this error:
File
"/storage/brno2/home/radimx/Xplor/xplor-nih-3.2/python/wrappers/potList.py",
line 119, in calcEnergy
return _potList.rc_Pot_calcEnergy(self, *args, **kwargs)
SystemError: xplor-nih error: PosSymmPot::calcEnergy: No equiv pairs defined
PyInterp::command: error executing: >xplor.execfile('fold_nordc.py')<
Could you help me solve this problem, please? How do I define equiv pairs?
Thank you,
Radim
########################################################################
To unsubscribe from the XPLOR-NIH list, click the following link:
http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
