Date: 18 February 2025
Time: 15:00 CET
Abstract
This webinar gives an overview of the new features and performance improvements that have been included in the recently released 2025 version of GROMACS. The main new features are: inclusion of a (limited) interface to the Plumed package and support for more force fields forms and neural network potentials. Performance improvements include automatically turning on more GPU features, an initial version of a HIP backend targeting AMD GPUs and more OpenMP parallelization.
Presenter
Berk Hess, KTH
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.
