ERROR: NAN occurred in H-bonding calculations!
ERROR:: Exit from: core/scoring/hbonds/hbonds_geom.cc line: 1122
Traceback (most recent call last):
File "docking.py", line 118, in <module>
jobs, job_output)
File "docking.py", line 79, in sample_docking
perturb.apply(test_pose)
RuntimeError: unidentifiable C++ exception
Category:
Post Situation:
Usually when you get the "NAN occurred in H-bonding calculations!" it's because you have a structure that has a major deficiency in it. Most commonly you have overlapping atoms. How are you preping you strucutures before you do your docking run? Do you have a number of residues which all have, say, zero coordinates?