Re: [AMBER] details of energy values for individual frames in calculations...

From: Jason Swails <>
Date: Mon, 15 Oct 2012 17:20:44 -0400

On Mon, Oct 15, 2012 at 4:14 PM, Shashidhar Rao <>wrote:

> Hello Jason,
> Thank you very much for the clarifications. As an extension of my query (I
> should have mentioned this earlier), I am dealing with a protein ligand
> complex. I was wondering if the intermolecular interaction energy between
> the protein and the ligand is also printed out. of course, this can always
> be derived from the energies of the ligand, protein and the complex, but I
> was wondering if there is a flag that would print this out.

There is no such flag. This decomposition is not done internally.

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
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Received on Mon Oct 15 2012 - 14:30:02 PDT
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