I didn't get an attachment, but it might help if you put in the email text
your input file for the run that showed the energy jump as well as the step
right before it.
On Tue, Oct 27, 2015 at 9:36 AM, Fabian gmail <fabian.glaser.gmail.com>
wrote:
> Hi,
>
> When running several simulations of the same protein, 5ns each, there is a
> small jump in energy when starting the next one (which uses of course the .
> rst file of the previous one as the starting point), why is that???
>
> Here is the graph of energy vs time, the jump is at time 5600 (since the
> equil was 600 ps). Why?
>
> Thansk a lot,
>
> Fabian
>
>
>
>
>
>
> Dr. Fabian Glaser
> Head of the Structural Bioinformatics section
>
> Bioinformatics Knowledge Unit - BKU
> The Lorry I. Lokey Interdisciplinary Center for Life Sciences and
> Engineering
> Technion - Israel Institute of Technology, Haifa 32000, ISRAEL
>
> fglaser at technion dot ac dot il
> Tel: +972 4 8293701
> http://bku.technion.ac.il
>
>
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Received on Tue Oct 27 2015 - 07:00:05 PDT
