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Preventing users from updating the box size


From: Jean-Noël Grad
Subject: Preventing users from updating the box size
Date: Mon, 4 Mar 2024 19:44:58 +0100
User-agent: Mozilla Thunderbird

Dear users,

When need your feedback on a significant change to ESPResSo 4.2.2.

When manually changing the system.box_l property, particles positions are incorrectly updated. We do not think we can address the bug in a way that would satisfy all users, because different features are affected in different ways. For example, increasing the box size while leaving the particle at their current position can change the number of clusters and introduce jumps in the energy curve (when non-bonded interactions are active). Folding and then unfolding coordinates with the new box size can introduce artifacts due to Lees-Edwards boundary conditions. Trajectories in unfolded coordinates and position auto-correlation functions can be affected too.

We think the easiest way to address this issue is to prevent users from changing the box_l value when particles are in the system. The box size can still be changed via `system.change_volume_and_rescale_particles()`, although with a significant performance penalty due to 3 consecutive retunings (one for each direction).

If you have written simulation scripts that change box_l while particles are still present in the system, and cannot adapt the code to use the rescale algorithm, please let us know on the mailing list or in issue #4834 (https://github.com/espressomd/espresso/issues/4834) until **March 18, 2024**. If we do not hear from you until then, we will make the box_l non-writeable when particles are present in ESPResSo 4.2.2 and the development branch.

Best,
JN



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