[gmx-users] Running simulation differences

Gonzalez Fernandez, Cristina cristina.gonzalezfdez at unican.es
Mon Dec 17 16:15:32 CET 2018

Hi Kevin,

Thank you very much for your answer. Do you know how I can set the "double precision"?


-----Mensaje original-----
De: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> En nombre de Kevin Boyd
Enviado el: lunes, 17 de diciembre de 2018 16:03
Para: gmx-users at gromacs.org
Asunto: Re: [gmx-users] Running simulation differences


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:

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.


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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