Published March 5, 2024
| Version v1
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BioExcel Webinar #76 GROMACS 2024: new features and improvements
Description
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.
Files
bioexcel-webinar-2024.pdf
Files
(4.2 MB)
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