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Re: Particle moves out of box size

From: Jean-Noël Grad
Subject: Re: Particle moves out of box size
Date: Wed, 27 Oct 2021 15:36:15 +0200
User-agent: Roundcube Webmail/1.3.16

Dear Ahmad Reza,

The particle position is stored internally as two vectors: the position within the unit cell and the number of periodic images. The second vector is on average (0,0,0) and as such, most of the time the folded position is equal to the unfolded position. If you have an external field, the periodic images vector will increase in the direction of the field, and so will system.part[:].pos since it returns the unfolded position. You are probably interested in system.part[:].pos_folded:

Please note that the espressomd.cluster_analysis.ClusterStructure algorithm did not always fold the coordinates of the center of mass. This bug was fixed a few days ago:


On 2021-10-27 14:52, 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

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