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a bug or a feature?

From: Peter Košovan
Subject: a bug or a feature?
Date: Fri, 16 Apr 2021 12:46:18 +0200

Dear Espresso developers,

Today, we noticed an unexpected behaviour of Espresso, that I would consider a bug, but it might also be a feature. Before submitting a bug report, I want to ask your opinion.

In brief: if two particles connected by a bond but they are found in different periodic copies of the simulation box, then Espresso runs without any error or warning. Since particles are internally represented in unfolded coordinates, I would expect to get a "bond broken" error if the (unfolded) distance is greater than box_l/2. Apparently, minimum image convention is used also in the calculation of bond distances, which makes no sense in the unfolded coordinates.

If we agree that such behaviour is undesired, I will submit a bug report and a minimal working example.

With regards,


Dr. Peter Košovan

Department of Physical and Macromolecular Chemistry
Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie
Přírodovědecká fakulta Univerzity Karlovy v Praze
Tel. +420221951029
Fax +420224919752

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