RE: [gmx-users] EM steep Total Energy

ate answer. Yours Sincerely, Nikos --- Berk Hess <[EMAIL PROTECTED]> schrieb: > > > > >From: Claus Valka <[EMAIL PROTECTED]> > >Reply-To: Discussion list for GROMACS users > > >To: gmx-users@gromacs.org > >Subject: [gmx-users] EM steep Total Energy &

RE: [gmx-users] EM steep Total Energy

From: Claus Valka <[EMAIL PROTECTED]> Reply-To: Discussion list for GROMACS users 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

[gmx-users] EM steep Total Energy

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 th