BioExcel, the leading European Centre of Excellence for computational biomolecular research, aims to support Life Science academic and industrial researchers in the effective use of HPC biomolecular software and continues BioExcel’s webinar series with its top experts in biomolecular modelling and simulations tools. Welcome!
Webinar #76: GROMACS 2023-2024: New features and improvements
| Date: | February 6th, 2024 |
| Time: | 15:00 CEST (Central European Summer Time) UTC/GMT + 2h |
| 16:00 EEST (Eastern European Summer Time) UTC/GMT + 3 h | |
| Please do not forget to take into consideration the different time zones of joining the webinar! | |
| Duration: |
1 hour |
| Tool: | ZOOM (install the latest Zoom application before the webinar via https://zoom.us/download) |
Abstract
GROMACS 2023-2024: New features and improvements
GROMACS 2024 comes with new features such as an interface to COLVARS, 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.
Presenters
Magnus Lundborg
More about the presenters on the Presenters tab.
Registration
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