Published February 18, 2025 | Version v1
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BioExcel Webinar #81: What's new in GROMACS 2025

Creators

  • 1. ROR icon KTH Royal Institute of Technology

Description

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.

Files

GROMACS 2025 webinar-1.pdf

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Additional details

Funding

European Commission
BioExcel-3 – BioExcel Centre of Excellence for Computational Biomolecular Research 101093290