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Re: [ESPResSo-users] background_errors: bond broken between particles ?


From: Axel Arnold
Subject: Re: [ESPResSo-users] background_errors: bond broken between particles ?
Date: Fri, 07 Feb 2014 10:23:55 +0100
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:24.0) Gecko/20100101 Thunderbird/24.2.0

On 02/07/2014 10:18 AM, roya moghaddasi wrote:
Hello Everybody,
I have a NVT system including:
1. 36 polyelectrolyte of contour length 100:
polymer 1 $l_poly 1.0 start $first pos $x $y $z mode PSAW charge -1.0 distance 1 types $type 0 FENE 0 constraints 2
2.3600 couterions
3.2 milimolar salt
4.A cylinder constraint

My potentials are:
1.FENE bond with k=5.833 and R_MAX=2.0
2.Coulomb with bjerrum length=3.0
3.LJ

But I face the error:bond broken between particles. I can't change none of the parameters listed above. I also tried to decrease the time-step or increase the skin distance, but the error still occurs. I really don't know how to solve it.
I appreciate if someone helps me.

Did you warm up the system, e.g. by capping the LJ forces? You might also want to slowly switch on the Coulomb interaction by gradually increasing the Bjerrum length.

Btw, the skin is a pure tuning parameter, and will not change the physics. That is, if bonds break, they break with any skin value.

Cheers,
Axel

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

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