The Molecular Graphics Laboratory Forum

Hi,

I have a ligand which has the TORSDOF as 159 in its pdbqt file, and when I try to run this ligand with autodock 4.2.3 I get the error 'too many torsions, maximum number of torsions is 32'. I did go through the autodock-4.2.3 release notes (http://autodock.scripps.edu/downloads/a ... ease-notes) which mentions that this error has been corrected.

and thats exactly what has been puzzling me. I tried building autodock-4.2.3 from source and run again, but still I get the same error. Any help what might be causing this is greatly appreciated.

Thanks,
Poornima.

Hi,

beside technical issues in extending AutoDock capabilities, I think the task you want to accomplish is way beyond the limits of the docking methodology. I'm not aware of any successful attempts of dockings with more than 30/40 torsions, and even in these extreme cases, the docking is very complex. In fact, every extra torsion is an extra dimension to be explored during the docking itself.

The only advice I can give you is to try to find if there are torsions you can freeze during the docking in order to reduce their total number... although, I would imagine that the search space will be still too large to be treated with docking.

Hope it helps,

Stefano

Hi/Greetings.

Before I had the problem of MAX RECORDS which has been solved somehow, now when I am running autodock with 4.2.3 version, it gives me , too many torsions, allowed is 32, But my lig.dpf file has only 8 as TORSDOF, and 8 torsions, So could you please make me understand why am I getting this error now... ? what could be the reasons for it, flexible residue file or anything else.. I do not understand what in the dpf file has caused this error,,, After this lig.dlg file is created but incomplete because it says error due to torsions in the end I am totally perplexed now.. Please help.

Because my torsions were not so much and I could not understand the reason for this error, so i tried to again edit header file for no of torsions, and I got this segmentation fault (core dumped) error, (i am running everything in cygwin).. and i have no idea about this error why i am getting it? After this a file named autodock4.exe.stackdump is created in source directory. Kindly advise me...!!

Thanks,
with best regards,

Priya