ADL: Problem with dlg file

Daniel Jana dfjana at gmail.com
Fri Feb 22 12:26:18 PST 2008


Hello!

anna duraj wrote:
> I found suggestion in Archives of Autodock List that turning off
> "compute_unbound_extended option" in dpf file is solution for this problem.
> How can I turn off this line? I tried several ways but it did not work.
>   

While I am no specialist on the subject, I'd say that everything to the 
right of the first # should be considered a comment and, therefore, not 
included in the calculation. So, the easiest way should be open the dpf 
file with a text editor (joe, vi, pico, ..., in Linux; Notepad, Wordpad, 
in Windows) and just add a # to the beginning of the line.
You may also delete the entire line but this way should be harder for 
you, in the future, to realize you removed the "compute_..." line. A 
line with a # in the beginning is easy to spot, a line that isn't there, 
not that much...

Best regards,
Daniel

PS - If you submit the job from Autodock Tools you have to do the 
changes before you submit the job...


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