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Re: [ESPResSo] Self-avoiding random walk SAW
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From: |
Axel Arnold |
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Subject: |
Re: [ESPResSo] Self-avoiding random walk SAW |
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Date: |
Fri, 30 Jul 2010 18:10:33 +0200 |
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User-agent: |
KMail/1.10.3 (Linux/2.6.27.45-0.1-default; KDE/4.1.3; x86_64; ; ) |
On Thursday 29 July 2010 20:54:32 Mikheil Azatov wrote:
> Hi Espresso users,
>
> I wanted to ask question about self-avoiding random walk. Does anyone know
> how does it actually work in polymers? After I create all the polymers the
> minimum distance(calculated with analyze mindist) between monomers is
> always less then shield value in SAW option. I know for sure that if I
> increase number of polymers it fails to put all of them in the simulation
> box so the algorithm has to check the distances with all other particles,
> but how does it check them if the minimum distance becomes less then shield
> ?
Can you post your script? Otherwise, it is difficult to say what happens. For
me, the SAW always produces a mindist between the bond length and the shield
value, as it should.
Axel
--
JP Dr. Axel Arnold Tel: +49 711 685 67609
ICP, Universität Stuttgart Email: address@hidden
Pfaffenwaldring 27
70569 Stuttgart, Germany