ADL: MAX_TORS

Hazai Eszter eszter.hazai at virtuadrug.com
Thu Jan 22 03:56:54 PST 2009


If you go to src/autogrid and src/autodock folder, you will find the
constant.h
You need to change these lines:

#define NLIGTOR      32       /* Max. num. of torsions in each ligand */ 
#define MAX_TORS     32       /* Maximum number of torsions in Small
Molecule. */

Keep in mind that in case of flexible docking, 32 is the limit of allowed
torsions for the ligand AND flexible residues

If you have changed this, you need to compile the source code again.
By increasing the number of allowed torsions, your docking calculation time
is going to increase exponentially. Additionally you might run into memory
problems (Stack overflow).

So you migt consider simply reducing the number of torsion in your ligand
pdbqt file, or decrease the number of flexible residues.

 Eszter Hazai, PhD
DockingServer Team

-----Original Message-----
From: autodock-bounces at scripps.edu [mailto:autodock-bounces at scripps.edu] On
Behalf Of Gav
Sent: Wednesday, January 21, 2009 1:13 PM
To: autodock
Subject: ADL: MAX_TORS

Hi
I have been told


autodock4: ERROR: ERROR: Too many torsions have been found (i.e. 34);
maximum allowed is 32.
  Either: change the "#define MAX_TORS" line in constants.h
  Or:     edit "ind.pdbqt" to reduce the number of torsions defined.
autodock4: Aborting...

I need to sort this for big ligands.  But I installed ad4 in Gentoo Linux so
will anyone tell me where it resides?
_
--
email:  home at unixdaemonuk.com
url:    http://www.unixdaemonuk.com

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