Date and Time: 5 March 2024, 15:00 CET

Abstract

GROMACS 2024 comes with new features such as an interface to COLVARS (1), an improved deform option as well as some improvements to the Accelerated Weight Histogram (AWH) implementation.

This webinar will give a brief introduction to these topics, with more focus on the AWH method and the possibility to scale the sampling target distribution based on the AWH friction metric and how it can speed up free energy calculations.

Performance improvements, including GPU acceleration, in both release 2023 and 2024 will also be described.

(1) an upcoming BioExcel webinar (19 March 2024) will be dedicated to COLVARS. 

Presenter

“Magnus is leading the GROMACS development team in Stockholm. He has been involved in the development since 2012, when he started as a postdoc in the Erik Lindahl lab. From 2015-2023 he was working for a company called ERCO Pharma to calculate skin permeability using MD simulations. Magnus has an M.Sc. in Pharmacy from Uppsala University. He finished his Ph.D. in organic chemistry at Stockholm University in 2011, after which he was a postdoc for one year at the Biochemistry department at the University of Cambridge.”