By Jean-Noël Grad
We are happy to announce the first release of pyMBE, an open-source Python package designed to facilitate the design of custom coarse-grained models of polyelectrolytes, peptides and proteins in ESPResSo (https://doi.org/10.5281/zenodo.12102635). 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.
