The latest release of Discovery Studio 2021 includes an enhanced Multi-Site Lambda Dynamics workflow that delivers a simplified and enhanced user-experience with CHARMm on GPUs.

Does it work?  Check out the large scale validation paper from Prabhu Raman, and see for yourself how MSLD allows you to explore large congeneric chemistry space in early lead optimization.

https://pubs.acs.org/doi/10.1021/acs.jctc.0c00830