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Re: Particle moves out of box size

From: Ahmad Reza Motezakker
Subject: Re: Particle moves out of box size
Date: Wed, 27 Oct 2021 14:17:04 +0000

Dear Jean Noel/Dear Rudolf,

Thank you very much for your help. Really helpful.

I was using 'pos' instead of 'pos_folded'. Now it is fixed.

Best regards,

Ahmad Reza

From: Rudolf Weeber <>
Sent: Wednesday, October 27, 2021 3:46:20 PM
To: Ahmad Reza Motezakker
Subject: Re: Particle moves out of box size
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
Phone: +49(0)711/685-67717

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