ADL: AutoDock 4.2.3 vs 4.2.6

Diogo Martins diogo.stmart at gmail.com
Thu May 14 09:44:06 PDT 2020


Hi Nadia,

Here are two possible explanations:

 - since the search algorithm is stochastic, each docking run will produce
different results, unless the number of evaluations (ga_num_evals) and
genetic algorithm runs (ga_run) is sufficient to achieve convergence. Do
you get the same binding energy if you run 4.2.6 several times?

 - the smoothing of intramolecular interactions was probably introduced
between 4.2.3 and 4.2.6.

Best regards,

On Thu, 14 May 2020 at 05:00, Elghobashi-Meinhardt, Nadia, Dr. <
n.elghobashi-meinhardt at campus.tu-berlin.de> wrote:

> Hi,
>
> I have autogrid/dock 4.2.3 installed on my work Linux machine
>
> and 4.2.6 on my Mac.
>
> When I run autogrid/dock -v I see only on 4.2.6 that
>
> it was compiled for double precision.
>
> Is there any way to check compilation flags on 4.2.3?
>
> Using the same input script, I am getting totally different binding
> energies
>
> on the two machines (with 4.2.3 and 4.2.6, respectively)
>
> and wondering  what the reason is.
>
>
> Thanks for any suggestions,
>
> Nadia
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