ADL: Using AutoDock with more than the default number of points for dimension?

Michael Popov popov at enzyme.siobc.ras.ru
Tue Feb 22 06:17:01 PST 2005


I have recompiled Autodock (3.05) with MAX_GRID_PTS 256 on several
Linux distributions and haven't met this problem yet. You say it's
ligand-dependent: have you tracked this dependence? What type of
system do you have?


Tuesday, February 22, 2005, 2:38:18 PM, you wrote:


DBGP> 	Dear Autodock users,

DBGP> 	Is anybody running AutoDock with grids 
DBGP> that have more than 128 points in, at least, one 
DBGP> dimension?

DBGP> 	I found in this list that if I want to 
DBGP> use AutoDock with grids that have more than the 
DBGP> default number of points in at least one 
DBGP> dimension, I need to edit the 
DBGP> dist305/src/autodock/autocomm.h file and change 
DBGP> "128" in "#define MAX_GRID_PTS 128" by the value 
DBGP> that I want. I have done this, and I have 
DBGP> recompilated AutoDock with 256 grid points (i.e. 
DBGP> "#define MAX_GRID_PTS 256" in the 
DBGP> dist305/src/autodock/autocomm.h file). 
DBGP> Apparently, it runs without problems at first, 
DBGP> but after some runs, a "Segmentation fault" 
DBGP> mistake appears. This segmentation fault repeats 
DBGP> even if I run AutoDock with little grid maps 
DBGP> (i.e. 40 grid points in each dimension). The 
DBGP> "Segmentation fault" problem only dissapears when 
DBGP> I return the mentioned autocomm.h file to the 
DBGP> original settings.

DBGP> 	Therefore, I wonder if one of you has succed to do that.

DBGP> 	May you be so kind to help me?

DBGP> 	With many thanks in advances

DBGP> 	Gerard


-- 
Best regards,
 Michael                            mailto:popov at enzyme.siobc.ras.ru




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