ADL: Only free energy calculation

Carsten Detering detering at u.washington.edu
Mon Sep 20 08:52:40 PDT 2004


Hi Hsing,

you can do that with autodock in command mode:
>autodock -p your_dpf.file -l your_dlg.file -c
then, when you are in command line, type
>epdb your_ligand.pdbq

See more in the manual on page 38

Hope this helps,

Carsten

Hsing-Yu(nthu) wrote:
> Hi,autodock users
> 
>>  
>> I have the complex of the protein and ligand.
>>
>>Now I only need to calculate the free energy between the protein and ligand, not docking to predict the binding mode .
>>
>>How can I do to arrive the goal ?
>>
>>Thanks in advance!  
>>
>>Best Regard..
>>                            Warner....
> 
> ________________________________________________
> --- ADL: AutoDock List  --- http://www.scripps.edu/pub/olson-web/doc/autodock/ ---

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