This webinar gives a short overview of the new features that have been included in the recently released 2022 version of GROMACS. The talk will discuss the newly implemented QM/MM interface to CP2K, new abilities to perform pulling simulations, as well as several performance improvements and new hardware support.
I finished my PhD in 2017 at Uppsala University, working on computational enzymology to understand enantioselective enzyme catalysis with Lynn Kamerlin. There I started to work on the in-house simulation engine during the final year. After finishing I started my current position as a scientific programmer and researcher in the Lindahl group to work on GROMACS, taking over the position as the development manager from Mark Abraham in October 2019. Since then, I have been focused on the smooth running of the project, as well as implementing new features to enhance usability.