[gmx-users] Different energy using the identical tpr file

Mark Abraham mark.j.abraham at gmail.com
Fri Apr 19 09:17:42 CEST 2013

On Fri, Apr 19, 2013 at 3:30 AM, Fahimeh Baftizadeh <
fahimeh.baftizadeh at googlemail.com> wrote:

> Hello,
> I have a 2 tpr files which are identical.

This is true only if gmxcheck agrees with you :-)

> Then I am doing a single step MD
> (I put n_step=0) simulation just to compute the total energy of a certain
> configuration.

Not recommended. See

These tpr files give me different energy values ... when I run it on my
> computer or on another computer. Even the gromacs version is the same in
> both computers. I compiled gromacs identical in both computers.

See also http://www.gromacs.org/Documentation/Terminology/Reproducibility.
You may want mdrun -reprod


> Can you help me to figure it out?
> Thanks
> Fahimeh
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