Just before the end of the definition of my structureLoopAction there
are statements to the effect of:
simulationTools.xplorThreshold['CDIH'] = 1
The documentation (in my hands) leaves me confused - perhaps this is
as obvious as it looks. Does this mean that violations of the CDIH
term exceeding 1 degree are counted as violations for the purpose of
generating the PDB header?
Similar simulationTools.xplorThreshold statements occur for the
'ANGL' and 'IMPR' terms, but not for the NOE term. The PDB header
lists the violations of all of the terms, though.
Are there default settings for xplorThreshold?
Thanks,
Ryan
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