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AutoDock, AutoLigand, MGLTools, Vina, PyRx and more.
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PostPosted: Sun Jun 03, 2012 9:52 pm 
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Joined: Thu Mar 01, 2012 5:21 pm
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I'm trying to run a docking procedure using a macromolecule that is not a protein (without residue numbering). I read on other forum topic that a solution to run flexible docking on Vina trough PyRx was to make two "special" pdbqt files on ADT: one of your receptor that is missing the residues that will be flexible, and one that contains the flexible residues. However, then I use ADT, Flexible Residues>choose torsion, I get the message "Current Selected Residues have no active torsions". I tried to do this by selecting the entire chain to be flexible, 4 atoms that define a torsion angle, and only 1 atom, but it doe not work either way. Am I doing something wrong? Thank you.


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