[gmx-users] Different results for same protein's simulation in 4.6.5 and 5.0.4

[Mark Abraham]

Hi,

This is quite normal.
http://www.gromacs.org/Documentation/Terminology/Reproducibility. You
should see a similar range of variation in the trajectories produced in the
two versions that are incompletely sampling the same ensemble, but one can
say very little about two single observed trajectories sampled from them.

Mark

On Tue, Feb 9, 2016 at 8:23 AM SAPNA BORAH <sapnauser365 at gmail.com> wrote:

> Dear all,
>
> I have tried running the same protein in the two versions of gromacs 4.6.5
> and 5.0.4. Now, both the runs are producing entirely different results.
>
> The results till equilibration are same.
>
> After the run however, there is a total change in the production results. I
> have used the same mdp files.
>
> I have rerun the systems and they still produce similar results in the same
> version.
>
> The protein structure is a modelled one.
>
>
> Thanks in advance.
> Sapna.
>
> Sapna Mayuri Borah
> c/o Dr. A. N. Jha
> Research student
> Tezpur University,
> India
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