Molecular Docking Server

-9 Free energy but Error
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Author:  joaks77 [ Wed Sep 10, 2014 11:34 am ]
Post subject:  -9 Free energy but Error

On one of my dockings I have a free energy of ~ -9 but have an error anyway. I have received errors before from non-binders, but I do not understand this one. Binder? Non-binder?

Author:  bikadi [ Sat Sep 13, 2014 11:36 am ]
Post subject:  Re: -9 Free energy but Error

I have checked your calculations that finished with errors. There are more than 100 docking clusters are in the results and this makes the server to crash - the less docking poses you have the calculation is more reliable. Ideally you should have less than 10. Resulting in this type of error is surely a sign that the result is unreliable. I suggest using smaller simulation box for the calculation.

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