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Re: [ESPResSo-devel] Fwd: Tutorial


From: Axel Arnold
Subject: Re: [ESPResSo-devel] Fwd: Tutorial
Date: Wed, 17 Oct 2012 11:54:00 +0200
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:16.0) Gecko/20121011 Thunderbird/16.0.1

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
ICP, Universit├Ąt Stuttgart   Email: address@hidden
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70569 Stuttgart, Germany




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