Re: [AMBER] Calculating energies per residue pair, rather than per residue

From: Carlos Simmerling <>
Date: Fri, 28 Jan 2022 05:09:14 -0500

Look at the energy decomposition feature (idecomp).

On Thu, Jan 27, 2022, 9:09 PM Tue <> wrote:

> Hi
> I am running Amber energy calculations through, which gives me a
> .csv file containing the binding energy per residue. (technically it gives
> the energies split into various components such as Internal, van der Waals,
> ect.)
> I was wondering whether there is any way of getting the energy per residue
> pair, rather than per residue - as in the interaction energy.
> So for a n residue molecule I would then get an n x n energy matrix, which
> when summed over all columns would give the residue energy as before.
> Does anyone know whether this is possible to calculate with Ambertool or
> any other software? I would imagine it is calculated internally in such
> energy calculations, but I am not sure.
> Kind Regards
> Tue Boesen
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Received on Fri Jan 28 2022 - 02:30:02 PST
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