GROMACS 2026
GROMACS Consortium (KTH, Max Planck, et al.)
High-performance all-atom and coarse-grained MD engine. GROMACS 2026 added native NNP/MM support for hybrid ML-classical simulations.
Best For
Binding validation, conformational sampling, MM/PBSA calculations
License
Open Source (LGPL)
Strengths
- +Production-ready
- +Native NNP/MM in 2026
- +Fastest open-source MD engine
Limitations
- −Command-line expertise required
- −NNP/MM integration is new
R&D Pipeline Coverage
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More in MD & Simulation
OpenMM 8.5
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Python-first MD framework with native ML potential API (openmm-ml). Wraps MACE, NequIP, AceFF, and other ML force fields directly.
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