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PostPosted: Wed Apr 11, 2012 7:45 am 
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I have a receptor to which I need to dock around 42 ligands. All the ligend files are in pdbqt format.
Upto autogrid format it runs properly, but cannot run the autodock.

My protein molecule does not exist in RCSBPDB and the PDB protein structure has been taken by the protein structure suggested by the phyre2. I am unable to create a pdbqt format of my protein.

Plz tell me why am I facing problems in running autodock using PyRX?


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PostPosted: Thu Apr 12, 2012 8:48 pm 
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Wrong forum. See AD4 or PyRx

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