Re: [ESPResSo-devel] Fwd: Tutorial

[Axel Arnold]

On 10/17/2012 09:48 AM, Olaf Lenz wrote:
> Tutorial 2 (charged systems) looks to be more user friendly, but here
> too I ran into problems. The commands are deprecated and once you get to
> the simulation part the systems explodes; my guess is that this is due
> to the fact that the simulation does not use force capping in any way.
Hmm, the idea, according to the Documentation of the tutorial, is 
actually that it explodes, precisely to explain why you need force 
capping. In general, I would prefer that people copy the lines from the 
PDF and build up their own script, rather than just taking a ready made 
script and running it to see some nice atoms flying around. If the force 
capping is in from the very beginning, no one will every question what 
it is good for.

The deprecated commands are easy to fix, but I started with the samples 
folder, which is indeed meant to contain script that run out of the box.

Axel

--
JP Dr. Axel Arnold           Tel: +49 711 685 67609
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