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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

Author

Arno Proeme

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Open access Sep 2026

Seamless QM/MM Simulations via a GROMACS-CP2K Interface

This work presents a robust and fully periodic QM/MM interface between the open-source molecular dynamics engine GROMACS and the electronic structure theory code CP2K that enables efficient and reproducible QM/MM molecular dynamics and enhanced sampling simulations with a consistent treatment of long-range electrostati...

D. Morozov, C. Blau, Ole Schütt et al. · 0 citations

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