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pyMBE: The Python-based molecule builder for ESPResSo
From: |
Grad, Jean-Noel |
Subject: |
pyMBE: The Python-based molecule builder for ESPResSo |
Date: |
Thu, 18 Jul 2024 15:29:52 +0000 |
Dear users,
We are happy to announce the first release of pyMBE
(https://doi.org/10.5281/zenodo.12102635), an open-source Python package
designed to facilitate the design of custom coarse-grained models of
polyelectrolytes, peptides and proteins in ESPResSo. pyMBE extends the
ESPResSo API with methods to automate repetitive and error-prone tasks,
such as setting up chemical bonds, non-bonded interactions and reaction
methods.
pyMBE is maintained by an active community of soft matter researchers
with a shared interest in the modeling of weak polyelectrolytes and
biomacromolecules. We welcome new users and developers to join the
project and contribute new features!
Learn more about pyMBE in our recent publication at The Journal of
Chemical Physics (https://doi.org/10.1063/5.0216389), where we outline
the main features of pyMBE and show how it can be leveraged in
computational soft matter research.
Best regards,
Jean-Noël Grad, on behalf of the pyMBE-dev team
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