ADL: Error message: ERROR! energy is infinite!

Roman Lagoutte R.Lagoutte at pgt.salford.ac.uk
Tue Mar 4 02:44:58 PST 2008


Dear Autodock users,

During my docking experiments (Autodock 4, MGL tools 1.4.6, on Windows XP), the
dlg file in creation show a error message when starting a new LGA gocking and
creating the new generations:

eval:cc: error! energy is infinite! followed by some columns of results of
calculation with the INF

and then:

eval:cc: error! energy is not a number! followed by some columns of results of
calculation with the NaN

It does that several times, with the same results, until it eventually crashes
onto the following message at the atom 27 (sulfur)(out of 37):

assertion "finite(avg)" failed: file "gs.cc", line 855

It finishes the calculations until 37 though and stops for good.

This problem actually occurs only when I am increasing the number of runs.
Apparently, the number of evaluations has no impact on it, nor the number of
allowed rotations, as I have tried already.

This problem either is not really common, since I have found no answer on any
forum, or too easy to be fixed so that there was no need of an answer. However
I am stuck with my experiments and I would appreciate an answer from anyone had
faced that problem.

Thank you in advance.
Sincerely,

Roman Lagoutte, University of Salford, UK

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