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PostPosted: Wed Sep 02, 2009 6:22 pm 
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Micromolar User
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Joined: Tue Sep 01, 2009 7:54 pm
Posts: 16
Hi,

During the Lamarckian Genetic Algorithm Docking An error appears:

"eval.cc: ERROR! energy is infinite!"

The program then gives output:
"ATOM 1 C INF 1 -20.6444 -11.905 21.866 +0.00 +0.00 +0.199"
it then goes through all the atoms and repeats this over and over with slight changes in location then its eventually hangs up and does nothing.

Any ideas on prevention and or why this is happening?

Thanks,

-David


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PostPosted: Fri Oct 02, 2009 4:52 pm 
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Joined: Fri Oct 02, 2009 4:42 pm
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Hi

I had this same error too and eventually found this help message after a google search:

from web page: http://mgldev.scripps.edu/pipermail/aut ... 03823.html
ADL: Energy is Infinite error
Steve Madden smadden at cumbrepharma.com
Fri Mar 14 13:30:47 PDT 2008

* Previous message: ADL: Energy is Infinite error
* Next message: ADL: Python error when attempting to load confrmations
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Try reducing your grid size and see if that helps.

I experienced a similar problem on running on Windows XP a few weeks
ago. In my case it appears that setting the grid size to anything
greater than or equal to 64,64,64 (which default to 65,65,65 in windows)
resulted in getting these errors sporadically (some ga_runs not others)
in the dlg file and sometimes crashing the entire run with an error
(assertion "finite(avg)" failed: file "gs.cc"). I modified the grid
size to 63,63,63 (no other changes were made) and have run several
dockings with the same ligand and receptor and the error has not
reoccurred.

Steve


------------------

I reduced the grid box dimensions to 62x62x62 and I have not had the error message since.

I hope this helps. Best wishes
Ann


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