Feature Request: Integration of PLUMED Interface for Enhanced Sampling

[PhelanShao]

Could you consider adding this to the development roadmap? Integrating a PLUMED interface within the molecular dynamics simulation module of the MLAtom project would significantly enhance its sampling capabilities. This integration could streamline the study of complex processes and improve the accuracy of potential energy surface representations. Thank you very much!

[dralgroup]

thank you for your suggestion. We can surely add it to our roadmap but that may take a long time to implement as we are doing implementations related to our current research projects.
Thus, you might want to implement the interface yourself and make a pull request so that we merge it with the official release of MLatom - all contributions are highly welcome and you will be included in the contributors' list.