ADL: Using AutoDock with more than the default number of points for dimension?
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> 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
Michael mailto:popov at enzyme.siobc.ras.ru
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