[gmx-users] EM steep Total Energy

Berk Hess gmx3 at hotmail.com
Thu May 10 15:46:35 CEST 2007

>From: Claus Valka <lastexile7gr at yahoo.de>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] EM steep Total Energy
>Date: Thu, 10 May 2007 13:56:34 +0200 (CEST)
>Dear GROMACS Developers,
>I have noticed that while doing Steep Energy
>Minimization, the Total Energy in the log file is
>The potential energy is calculated as it should. In
>Conjugate Gradient or MD the total energy is
>calculated correctly.
>Is this a bug or a feature?
>I suppose that, under these circumstances, the total
>energy in steep energy minimization equals the
>potential energy.
>Yours Sincerely,

The same question was asked a month ago.
I would say it is neither a bug nor a feature.
Since there is no kinetic energy, there is nothing to sum into a total.
But to avoid questions like this I have added the total energy,
identical to the potential energy, for the next release.


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