From: curcio (r.curcio_at_bioc.unizh.ch)
Date: Tue Apr 04 2006 - 10:37:28 CDT
On Tuesday 04 April 2006 16:09, you wrote:
> Hi,
>
> I seem to be getting some slightly odd results from the energy due to the
> electric field when i run a simulation. The energy seems to be decreasing
> throughout each 0.5 ns batch and then every time i resubmit my job to the
> queue the value jumps back up and then begins to decrease again.
Hi,
supposing that the electric field you want to use is a function of time (I'm
not expert on using such external fields...) than it's important to set
"firsttimestep" in the inputfile correctly each time you resubmit (0.5ns * m,
where m=0,1,2,... for each resubmission).
If "firsttimestep" is not set in the inputfile than it is set to zero by
default causing the electric field to be set E(t=0) at each resubmission so
the value jumps back...
Best,
Raffaele
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