Re: [ESPResSo-users] Periodic boundary condition

[Wink, Markus]

Hello Olaf,

 

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

 

Greetings

 

Markus

 

 

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

 

Have a look at the FAQ:

http://espressomd.org/wiki/FAQ#Some_coordinates_are_outside_of_the_box.21

 

Olaf

 

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?

 

 

Greetings

 

Markus

 

 

 

--

Dr. rer. nat. Olaf Lenz

Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart

Phone: +49-711-685-63607