ADL: Fw:affinit = 0 Kcal/mol

Leandro Bortot leandro.obt at gmail.com
Wed Jun 3 11:01:37 PDT 2015


Hi Alice,

     I used Vina and everything went normally. Maybe you defined a search
volume which is too small or which doesn't include de DNA?

Best regards,
Leandro.


On Thu, May 21, 2015 at 5:10 AM, Alice <alicew6 at 163.com> wrote:

> Dear all,
>
> I docket a compound to DNA,
> The pdbqt file is attached.
>
>
> The result affinity energy is zero. I checked the atom charges of target
> and ligand, both are ok.
>
>
> What's the matter?
>
>
> result:
> mode |   affinity | dist from best mode
>      | (kcal/mol) | rmsd l.b.| rmsd u.b.
> -----+------------+----------+----------
>    1         -0.0      0.000      0.000
>    2         -0.0      4.413      7.760
>    3         -0.0      3.203      5.750
>    4         -0.0      3.753      6.242
>    5         -0.0      3.752      7.673
>    6         -0.0      4.305      8.336
>    7         -0.0      7.231     10.535
>    8         -0.0      5.123      7.269
>    9         -0.0      3.673      7.022
>
> Thanks and best wishes!
>
>
> yours
>
>
> Alice
>
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