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Re: [ESPResSo-users] rcap option in the lennard-jones interaction seems


From: Axel Arnold
Subject: Re: [ESPResSo-users] rcap option in the lennard-jones interaction seems not to work
Date: Tue, 25 Oct 2011 19:33:40 +0200
User-agent: KMail/1.13.5 (Linux/2.6.34.10-0.2-desktop; KDE/4.4.4; x86_64; ; )

On Tuesday 25 October 2011 18:46:01 Hector Martinez-Seara wrote:
> Hi,
> I would like to use the rcap option available in the Lennard-Jones
> interaction. The problem is that I think it is not working. When I
> type this code in espresso:
> 
> $inter 0 0 lennard-jones 1.0 2.0 3.0 4.0 5.0 6.0 7.0
> $inter
> 
> I get:
> {0 0 lennard-jones 1.0 2.0 3.0 4.0 5.0 0.0 7.0 }
> 
> Observe that in the place of rcap where a 6.0 was input I get a zero.
> I have tried everything but this position always remains zero. Maybe
> someone know if I'm doing something wrong. I'm quite new to espresso
> and therefore I prefer to ask before submitting a bug.

Hi!

The User's guide is a bit misleading there. If you want to use capping, you 
need to always switch it on, even with individual capping. For capping 
individual interactions, you need:

inter ljforcecap individual

inter 0 0 lennard-jones 1.0 2.0 3.0 4.0 5.0 6.0 7.0

As soon as force capping is off (e.g. inter ljforcecap 0 or without any inter 
ljforcecap command), the cap radius is reset to 0.0, which is what you 
observed.

Many regards,
Axel

-- 
JP Dr. Axel Arnold
ICP, Universit├Ąt Stuttgart
Pfaffenwaldring 27
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609



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