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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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