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
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
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
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
DR. GERARD PUJADAS
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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