Re: Particle moves out of box size

[Rudolf Weeber]

Hi Ahmad,

did you look at the `pos` or `pos_folded` particle property. The first is not 
folded back into the primary simulation box, so, you can use it e.g., to 
calculate mean square displacement. The latter is folded into the simulation 
box (in directions in which you apply periodic boundaries).
The folded positoin is also used for interaction calculation.

Regards, Rudolf

On Wed, Oct 27, 2021 at 12:52:51PM +0000, Ahmad Reza Motezakker wrote:
> Dear EspressoMD users,
> 
> 
> I have some polymers made of monomers coupled with fluid in a box with 
> periodicity in all directions. After analysis of the positions, I realize 
> that the range of positions of some particles are out of box. Could you 
> please share with me the possible reason?
> 
> 
> Best regards,
> 
> Ahmad Reza


-- 
Dr. Rudolf Weeber
Institute for Computational Physics
Universität Stuttgart
Allmandring 3
70569 Stuttgart
Germany
Phone: +49(0)711/685-67717
Email: weeber@icp.uni-stuttgart.de
http://www.icp.uni-stuttgart.de/~icp/Rudolf_Weeber