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On Mon, May 4, 2015 at 2:06 PM, Ramin Ekhteiari <ramin_ekh.yahoo.com> wrote:
> Hi Dear Amber users,
> I would like to calculate delta free energy value between a ligand and its
> receptor, for this purpose I performed only one MD simulation for my
> complex (ligand + receptor) and then I submitted its trajectory frames
> into the MM_PBSA.py script to obtain binding free energy value, am I in a
> correct way? because in literatures I often saw that 3 MD simulations were
> needed for this kind of calculations (i.e, ligand, receptor and complex).
> I would be grateful for any advice from your site.
> Sincerely,Berk
>
>
>
>
>
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Received on Fri May 08 2015 - 19:30:02 PDT
