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Re: problem with periodicity

From: Jean-Noël Grad
Subject: Re: problem with periodicity
Date: Tue, 26 May 2020 17:02:58 +0200
User-agent: Mozilla/5.0 (X11; Linux i686; rv:68.0) Gecko/20100101 Thunderbird/68.8.0

Dear Zahra,

ESPResSo stores internally unfolded positions. If you print the value of system.part[:].pos or the result of observable espressomd.observables.ParticlePositions, you'll see these unfolded particle positions increasing beyond the box boundaries. If you print system.part[:].pos_folded, you'll see that positions return to zero when a particle crosses the box boundaries. You can check it visually with samples/

The value system.periodicity = [1.0, 1.0, 1.0] is correct (in recent versions of espresso, you can simply provide [1, 1, 1] or [True, True, True] instead of floating-point values).


On 5/26/20 4:28 PM, Zahra Fazli wrote:
Dear espressomd users,

I have just started working with ESPResSo and I have a basic question about periodicity. I tied to simulate a simple system of particles interacting via WCA interactions and within a box with periodic boundary conditions; but I found that particles do not respect periodic boundary condition ( I activate periodicity with:  system.periodicity = [1.0, 1.0, 1.0] ). I also tried to run one of the samples in espresso source named  and I encountered the same problem. Can anyone help me how to solve this problem with periodic boundary conditions?


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