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Re: [ESPResSo-users] Suddenly energy increases alot

From: Axel Arnold
Subject: Re: [ESPResSo-users] Suddenly energy increases alot
Date: Wed, 19 Mar 2014 22:19:38 +0100
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provided that your box is large enough (at least box is 52**3, to hold the cylinder), the polymers are in fact quite dilute. You could just set them up as tilted straight lines starting from their mounting points, thus avoiding any overlap. Then you don' t need to warmup and should never encounter large energies.


On 19.03.14 16:31, Stefan Kesselheim wrote:
Dear Roya,

On Mar 19, 2014, at 4:24 PM, roya moghaddasi <address@hidden> wrote:

Dear Stefen,
Thank you for your reply,
My potentials are FENE, Coulomb(after warm_up), LJ 6-12 between particles, LJ 
3-9 between particles and constraint.
The error " constraint violated by particle ...." constantly occured in my 
system, so I had emailed to the mailing list and some one in your group said that I 
should at first use the reflecting constraint and after warm_up delete and redefine the 
constraint without reflection and in this way I solved my problem. I don't think there is 
some thing wrong with it.
You said I shouldn't cap the interaction  between particles and the cylinder 
(3-9 LJ), but how can I do that? How can I sepperate this interaction from 
others during warm_up? Can you please explain  it more?
Every LJ-interaction has its own capping parameter (see documentation of inter 
lennard-jones).  I'm not sure if you need to switch on this capping, by inter 
forcecap individual or if it just works. Please have a look at the user's guide.

JP Dr. Axel Arnold
ICP, Universität Stuttgart
Allmandring 3
70569 Stuttgart, Germany
Email: address@hidden
Tel: +49 711 685 67609

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