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Re: problem with periodicity

From: Zahra Fazli
Subject: Re: problem with periodicity
Date: Tue, 26 May 2020 19:58:07 +0430

Dear Rudolf, dear Jean-Noël,

Thanks for your useful comments. The problem solved when I printed folded particle positions.


On Tue, May 26, 2020 at 7:33 PM Jean-Noël Grad <address@hidden> wrote:
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

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?
> Best,
> Zahra

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