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Future of Wang-Landau support in ESPResSo


From: Jean-Noël Grad
Subject: Future of Wang-Landau support in ESPResSo
Date: Tue, 8 Jun 2021 13:28:15 +0200
User-agent: Mozilla/5.0 (X11; Linux i686; rv:68.0) Gecko/20100101 Thunderbird/68.12.0

Dear ESPResSo users,

For the next ESPResSo release (version 4.2.0), the ESPResSo core team is planning to remove the Wang-Landau reaction ensemble method.

The current Wang-Landau implementation is tightly coupled to the other reaction methods in the C++ core. This accidental complexity slows down the development and improvement of the other reaction methods.

Rewriting the Wang-Landau method to improve modularity would be a significant project for us, the core team. As far as we know, this reaction method is not actively used by the community. If anyone has concrete plans with the Wang-Landau algorithm, please let us know.

Best regards,
Jean-Noël Grad



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