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

D.BIO- Gerard Pujadas gerard.pujadas at urv.net
Tue Feb 22 03:38:18 PST 2005


	Dear Autodock users,

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

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

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

	May you be so kind to help me?

	With many thanks in advances

	Gerard
-- 
===========================================================================
DR. GERARD PUJADAS
BIOTECNOLOGIA COMPUTACIONAL
DEPT. BIOQUIMICA I BIOTECNOLOGIA	   E-MAIL: pujadas at quimica.urv.es
UNIV. ROVIRA I VIRGILI                     PHONE: 34-977 559565
PLAÇA IMPERIAL TARRACO 1                   FAX: 34-977 559597
43005 TARRAGONA (CATALONIA)
STATE: SPAIN (EUROPEAN UNION)
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