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Re: [ESPResSo-users] Suddenly energy increases alot

From: Stefan Kesselheim
Subject: Re: [ESPResSo-users] Suddenly energy increases alot
Date: Wed, 19 Mar 2014 16:31:01 +0100

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.

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