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[ESPResSo-users] constraint violated by a particle

From: emamyari
Subject: [ESPResSo-users] constraint violated by a particle
Date: Wed, 16 May 2012 13:49:42 +0430
User-agent: SquirrelMail/1.4.21

Hello everybody,

I am trying to simulate a system of several polymers by using Espresso package. I have two constraints in my system which I have constructed them by the following commands (with box_l=100):


1:    constraint wall normal 0 0 1 dist 5 type 5 penetrable 0 

2:    constraint wall normal 0 0 -1 dist -80 type 6 penetrable 0


I know that all of the polymers are in Z>5 and Z<80 at the beginning of the simulation. When I start the simulation, all polymers aggregate on the first (type=5) constraint (Lj-Epsilon of that is 3) after about 5000 time steps.

The simulation stops with a background error (below) after about 10000-20000 time steps.


Background error :{061: wall constraint 0 violated by particle …}


I have performed this simulation many times with different parameters, but I have not got any good result. I must consider a special point (about constraints) in my simulation?

I would be thankful if you guide me.


Best Wishes,


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