Date: 2 December 2025
Time: 15:00 CET
Abstract
The webinar will provide an overview of the GROMACS Tutorials Suite, hosted under tutorials.gromacs.org, covering methods from standard molecular dynamics to free energy calculation using alchemical transformations and enhanced sampling techniques. The content is regularly used in GROMACS training workshops and the tutorials are developed as interactive Jupyter notebooks, free for both online and offline use. The webinar will also teach you how to navigate the materials, install all the necessary software requirements and to how contribute to future training materials.
Presenter
Alessandra was educated in chemistry and after a Ph.D. in quantum chemistry she started to work in the field of classical molecular dynamics. Her main research interest is to elucidate the molecular interactions that govern cellular processes using molecular simulations. She has a wide experience both in combining experimental and simulation techniques and in combining molecular models (multiscale approaches) to solve biophysical questions. Since 2019, she is working for the BioExcel Center of Excellence for Computational Biomolecular Simulations with focus on user-driven-development of the GROMACS software package and she is active in the GROMACS community and manages the GROMACS forum.
