[gmx-users] EM steep Total Energy

Claus Valka lastexile7gr at yahoo.de
Thu May 10 13:56:34 CEST 2007

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,

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