[gmx-users] Running simulation differences

[Kevin Boyd]

Hi,

First, with those associated errors I wouldn't say that those differences
are significant.

More to your question, Gromacs simulations with default parameters are not
generally reproducible. See the last 2 points in this section of the
reference manaul:
http://manual.gromacs.org/current/user-guide/managing-simulations.html?highlight=reproduc

That text also gets at your question of correctness - if you ran for long
enough (and depending on what you're trying to observe), the quantities
from multiple runs from the same tpr *should* converge to the same value.

Kevin




On Mon, Dec 17, 2018 at 9:53 AM Gonzalez Fernandez, Cristina <
cristina.gonzalezfdez at unican.es> wrote:

> Dear Gromacs users,
>
> I have tried to run twice the same simulation (same .tpr input file) in
> the same workstation, but the results I obtain significantly differ, for
> example: (-276.96 ± 40.7  kj/mol) and (-257.25  ± 35.86 kj/mol). Are these
> differences normal?
> As these results are different, how do I know which one is the valid?
>
> Thank you in advance,
> C.
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