ADL: Active torsions vs TORSDOF number

Diogo Martins diogo.stmart at gmail.com
Sat Sep 19 10:34:52 PDT 2020


Hello,

The bonds that are allowed to rotate are defined by the BRANCH/ENDBRANCH
keywords. The TORSDOF is used to calculate the loss of conformational
entropy upon binding.

Best regards

On Fri, Sep 18, 2020 at 11:04 PM Edmund R Marinelli <
edmundmarinelli at gmail.com> wrote:

> 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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>
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