ADL: Infinite energy

Atanas Patronov patronov at gmail.com
Fri Jan 25 09:13:14 PST 2008


Dear AutoDock developers,
I believe that there is a limitation from the source code of autogrid4
which restricts the size of the grid maps to a maximum size of 64 64
64 grid points in each direction. This limitation applies only to the
Windows version (as far as I know) and the major problem that results
from the reduced size of the grid is the "Infinite energy" message. I
would really appreciate if you could give me some directions how to
fix the bug for the Windows version (if there is a bug of course) or
if you could suggest any solution in order to avoid the "infinite
energy" error.

Thanks in advance,

Atanas.

P.S. On my opinion the *.pdbqt files are fine and the location of the
grid center is chosen correctly. The grid size is not large enough and
some of the flexible residues are located really close to the walls of
the grid map.


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