This webinar gives a short overview about the new features that have been included in the recently released 2021 version of GROMACS. We will talk about the newly implemented multiple time stepping code, new additions to the pressure coupling algorithms and how to use AWH to run your free energy perturbation simulations. The talk will also mention some remaining leftovers from removing the legacy group scheme, and planned developments for this year.
Paul finished his PhD in 2017 at Uppsala University, working on computational enzymology to understand enantioselective enzyme catalysis with Lynn Kamerlin. There he started to work on the in-house simulation engine during his final year. After finishing he started his current position as 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.
Berk Hess is a professor of Theoretical Biophysics at KTH. He has designed algorithms for the GROMACS simulation package for over two decades. His current research focuses on advanced sampling methods, aggregation of molecules, and studying wetting of surfaces at the molecular scale.