Subject: CCL: Autodock - diff between sources code and binaries ??

From: FORTUNE <[email-masked]>
Date: Tue, 9 Apr 2002 13:07:14 -0000

Hi all,

I hope this is not in CCL's archives (didn't find) ...
I would like to use autodock3, LGA method, with big ligands (polysaccharide)
so I need to modify some parameters like MAX_NONBONDS, MAX_TORS, LINE_LEN and
so to recompile (autodock, autogrid, autotors).
I notice some differences between the results given by that new compiled
binary and thoses from the binaries coming with the distribution
(sgi4D.IRIX64_6.5_R10000).
The main trouble is that the energy of the docked ligand kept after LGA
reseach do not correspond with the lowest energie found during the search.
That energie can be very (very !) higher and the structure be false (valences
and connectivity not respected).

Anyone already noticed that and have an explanation ?

I also noticed differences between results from precompiled binaries
(sgi4D.IRIX64_6.5_R10000) and binaries compiled for Linux PC with standard
parameters.
Is there some known differences between binaries and the source code of the
distributed package ?

Thank's in advance.
I will summarize your answers.

--
Antoine FORTUNE
Dept Pharmacochimie Moleculaire
Universite Grenoble 1
FRANCE