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Re: [ESPResSo-users] Periodic boundary condition

From: Wink, Markus
Subject: Re: [ESPResSo-users] Periodic boundary condition
Date: Tue, 21 Oct 2014 07:08:34 +0000

Hello Olaf,


thank you for the fast reply. I didn’t check the FAQs before. My bad, sorry!







Von: address@hidden [mailto:address@hidden Im Auftrag von Olaf Lenz
Gesendet: Dienstag, 21. Oktober 2014 08:50
An: Wink, Markus
Cc: address@hidden
Betreff: Re: [ESPResSo-users] Periodic boundary condition



2014-10-21 8:19 GMT+02:00 Wink, Markus <address@hidden>:

Hello everybody,


I wanted to understand the behavior of the „setmd periodic 111” command.


For that I set up a box of dimension 20x20x20 and put a particle with a constant velocity in +x direction. I would expect, that when the particle reaches the position x=20 (end of the box), that it leaves the simulation box and enters it again at position x=0 (At least that is what I understand of a periodic box).

If I have a look on the trajectory, I don’t see that behavior. Instead the particle keeps on propagating and the x-position increases.

In the user guide I could not find any description of what the “setmd periodic 1 1 1 “ command actually does.


The *.tcl script as well as the trajectory data are being attached.


Does anybody can give me a clue or explain to me whether I did a mistake on my setup?










Dr. rer. nat. Olaf Lenz

Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart

Phone: +49-711-685-63607

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