ADL: Active torsions vs TORSDOF number

Edmund R Marinelli edmundmarinelli at gmail.com
Fri Sep 18 23:02:30 PDT 2020


Hello:  I created a ligand file using MGL tools v 1.56.  TORSDOF was set to 7
and active torsions was 7.  In MGLTools I then went back and modified the
torsions by allowing rotation of amide bonds.  The new pdbqt file showed 8
active torsions but the TORSDOF value at the end of the pdbqt file was still
7.  Shouldn't the  TORSDOF value change to 8?  If the TORSDOF value is left
at 7 and the number of specified active torsions in the pdbqt file is 8 will
Autodock 4.2 employ the specified 8 active torsions in the docking run?  



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