If you run for long enough (i.e. any amount of time worth writing a paper
about ;)), then the results will diverge due to the chaotic nature of
many-body systems and the limits of machine precision. Thus, the only
things you can directly compare are ensemble properties averaged over an
entire simulation.
My suggestion would be to re-run some of the simulations you ran with Amber9
with Amber11 CUDA and check that you get the same ensemble results. This
should be a good indication that you can safely move throughout the two.
Hope this helps,
Jason
On Fri, Apr 8, 2011 at 2:45 AM, Antje Wolf <antje.wolf.scai.fraunhofer.de>wrote:
> Dear list,
>
> I did some simulations with AMBER9. I would like to do an additional
> simulation with different conditions. As I am running out of time with my
> study, I would like to use AMBER11 CUDA. Now I have some doubts if I can
> compare the results later on. What are your experiences with comparing
> results obtained with different AMBER versions?
>
> Your opinion is highly appreciated.
>
> Cheers,
> Antje
>
> --
> Antje Wolf
>
> Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI)
> Department Bioinformatics
> Schloss Birlinghoven
> D-53754 Sankt Augustin
>
> Tel.: +49 2241 14 2552
> E-mail: antje.wolf.scai.fraunhofer.de
> Internet: http://www.scai.fraunhofer.de
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Apr 08 2011 - 12:00:07 PDT
