[gmx-users] Gromacs version

[Tsjerk Wassenaar]

Hi Raghu,

First of all, if all conditions are equal the two simulations should
be drawn from the same ensemble and should for that reason be
"comparable". However, some routines have changed and we don't really
know whether and how this might influence the ensemble. The best way
to check is to compare simulations. But for that you either need full
convergence or need to have more than one simulation run with each
force field (keeping all other conditions equal).

Best,

Tsjerk

On 9/9/06, Chenyue Xing <cxing at ucdavis.edu> wrote:
> I think the statistical reserves but the two trajectories are not exactly
> the same.
>
>
>
> On 9/9/06, Ragothaman Yennamalli <ymr79in at yahoo.co.in> wrote:
> > Dear all,
> > I have a query,
> > 1. Are two trajectories comparable if each one of them
> > has been run in a different version of gromacs? Eg,
> > v3.2 and v3.3.
> >
> > Thanks in advance,
> > Regards,
> > Raghu
> >
> > **************************************
> > Y. M. Ragothaman,
> > Research Scholar,
> > Centre for Computational Biology and Bioinformatics,
> > School of Information Technology,
> > Jawaharlal Nehru University,
> > New Delhi - 110067.
> >
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-- 

Tsjerk A. Wassenaar, M.Sc.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747AG Groningen, The Netherlands
+31 50 363 4336