In MMPBSA.py, these are called "stability" calculations.
That should help you get started.
HTH,
Jason
On Fri, Jul 15, 2016 at 10:10 AM, Bruno Falcone <brunofalcone.qo.fcen.uba.ar
> wrote:
> Hi, I'm doing an MMPBSA.py calculation for a protein tetramer with
> identical ligands in each of its four binding sites.
>
> I'd like to calculate the binding energy for each ligand and was
> wondering if there's a way to do calculations with MMPBSA.py for each of
> the components (complex, receptor or ligand) independently, since if
> that is the case I can reuse the complex calculation for each of the
> binding sites as they are identical.
>
> This could also be very useful for restarting failed calculations, since
> for example if it fails at the receptor calculation, the complex part
> wouldn't need to be redone.
>
> Thanks!
>
> Bruno
>
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--
Jason M. Swails
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Received on Fri Jul 15 2016 - 11:00:02 PDT
