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Re: [ESPResSo-users] help
From: |
Axel Arnold |
Subject: |
Re: [ESPResSo-users] help |
Date: |
Mon, 18 Jun 2012 18:24:22 +0200 |
User-agent: |
KMail/1.13.6 (Linux/2.6.38-15-generic; KDE/4.6.5; x86_64; ; ) |
On Monday 18 June 2012, mehdi ezatabadi wrote:
> Hi
>
> Dear friends
>
> I have a problem in my simulations. I have lj interaction among two types
> of my particles but also I should have to force them interact just by the
> nearest particle in the cut off radius.
> For example I have a type A base that in its neighborhood there are lots of
> type T bases. The type A base have to interact by the nearest type T base
> and not to interact by the others. How can I do it by the Espresso ?!
> If anyone have a sample code I will be thanked .
>
> Regards, Mohammad
Hi,
something like this has not been implemented so far, therefore, there is no
example piece of code.
Apart from this, it will be quite a challenge to implement, since our force
calculation relies on Newton's third law. This means in practice, that the
forces between an A-particle and a T-particle are calculated on either the T-
or A-particle, but you still need to check the neighborhood of the A particle,
which means climbing around in the particle structure. At the processor
boundary, that can be a bit of fun...
The problems can be solved, but this would require quite a bit of low level
coding from you. If you feel comfortable with coding, I can tell you how to
get the neighborhood of a particle, plus dealing with the parallelization
issues.
Regards,
Axel
--
JP Dr. Axel Arnold Tel: +49 711 685 67609
ICP, Universität Stuttgart Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany