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AutoDock, AutoLigand, MGLTools, Vina, PyRx and more.
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PostPosted: Tue Apr 22, 2014 8:24 am 
Millimolar User
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Joined: Tue Apr 22, 2014 8:04 am
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Hi all,

for some reason on our Department's computers running windows7 the Autodock fails, on all of them.
I was trying to repeat steps of the Tutorial. (On My Mac it went almost without snags by the way).

Things I did using the main menu (i.e. receptor preparation) were okay.

The problems started when I used "ADT4.2" menu.

If the ligand is read using ADTMenu Ligand-Input-Open, later, whenever I try to "Choose" this ligand
it shows up as u'ind' instead of ind in the receptor/ligand selection little window, and selecting this u'ind' as a ligand gives me an error "List index out of range". Apparently this has something to do with unicode expression of the filename, I am not sure how it works because I am not proficient in Python.

If I open the ligand molecule using the Main menu (File->Read Molecule) and then Ligand->Choose, it appear as "ind" and
allows to be selected, without any problems.

Unfortunately, this workaround wasn't enough.
When I try to save Grid->Output->Save GPF, the Python window appears saying "NotImplementedError: type (unicode) of parameter gridfld unsupported".

I thought it has to do something with locale settings, I changed the Windows Region-> Format settings from Lithuanian to English (US), but to no avail.

Does anybody know how to fix this?

Best regards,

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