Rigid body perturbation while docking

[Anonymous]

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

[Anonymous]

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? 

[Author]

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