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AutoDock, AutoLigand, MGLTools, Vina, PyRx and more.
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PostPosted: Sun Apr 01, 2012 2:06 am 
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Joined: Sun Apr 01, 2012 1:52 am
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Hello!

I´ve just started using the autodock program and I´ve came up with a problem I can´t deal with (although I´ve been searching the web for a long time).

The problems concerns the ligand I´m using (linoleic acid).

The torsions assigned by ADTools are incorrect, and the program won´t let me change them. When I modify the pdbqt file it seems that the program doesn´t recognise them. I just want to make rigid a double bond and flexible the last c-c bond of the fatty acid and I just simply can´t find the way to fix it.

Please, if someone could help me I´ll really appreciate it!!!

Victoria


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