From: Claus Valka <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: gmx-users@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
zero.
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,
Nikos
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.
Berk.
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