[gmx-users] EM steep Total Energy
lastexile7gr at yahoo.de
Thu May 10 16:38:37 CEST 2007
You are absolutely right. The same question was made
on 11th of April. I was searching the emailing list
with steep mainly as keyword, which did't bring me in
the answer in question.
I'm realy sorry for the repetition of the question.
Thank you very much for your immediate answer.
--- Berk Hess <gmx3 at hotmail.com> schrieb:
> >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
> >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
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