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
