Hello all,
I am a new user of xplor_nih. I want to refine the crystal structure
of one protein with the RDC potentials I measured. I use the similiar script
as I found in xplor-nih-2.22/eninput/gb1_rdc/refine.py. But I met some
problems when I load the reference structure. I do it as:
# compare atomic Cartesian rmsd with a reference structure
# backbone and heavy atom RMSDs will be printed in the output
# structure files
#
from posDiffPotTools import create_PosDiffPot
refRMSD = create_PosDiffPot("refRMSD","name CA or name C or name N",
pdbFile="trans_xray.pdb",
cmpSel="not name H*")
But it seems xplor will quit in this point. In the output file, the
result is :
Traceback (most recent call last):
File "<string>", line 2, in <module>
File "/home/niuxg/xplor/xplor-nih-2.22/python/trace.py", line 180, in run
exec cmd in dict, dict
File "<string>", line 1, in <module>
File "refine.py", line 71, in <module>
cmpSel="not name H*")
File "/home/niuxg/xplor/xplor-nih-2.22/python/posDiffPotTools.py", line
53, in create_PosDiffPot
(len(selection), len(selection2)))
Exception: len(selection) [1032] != len(selection2) [1068]
PyInterp::command: error executing: >execfile('refine.py')<
I do not know why it can not go on in this point. The pdb file has no
problems. Does anyone know this and can help me to solve this problem?
Thanks.
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