AMBER 24
AMBER Consortium (UCSF et al.)
MD suite with best-in-class GPU acceleration (pmemd.cuda) and strong force field ecosystem. Now includes NNP integration via DeePMD-GNN.
Best For
Lead optimization via FEP/MM-GBSA; long production runs
License
Academic free; Commercial ~$25k
Strengths
- +Best GPU acceleration
- +Strong force fields (ff19SB, GAFF2)
- +NNP integration
Limitations
- −Commercial licensing cost
- −Single-GPU scaling limitations
R&D Pipeline Coverage
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More in MD & Simulation
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.
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Stanford / OpenMM Community
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