openmm/openmm

Health v2 · maintenance only

Flags: no_license

Adoption not part of the score

1960 stars · 631 forks observed · 2026-08-28

What it is AI-extracted, prompt v1, taxonomy v1, 2026-08-30, confidence not recorded

OpenMM is a high-performance toolkit and library for molecular dynamics simulation, with optimized GPU-accelerated kernels. It can be used as a stand-alone application or embedded in custom code via Python and C++ APIs, with support for custom forces and integrators.

Use cases

• run molecular dynamics simulations of proteins on GPUs
• simulate biomolecules with AMBER or CHARMM force fields
• embed a molecular simulation engine in my Python research code
• define custom forces and integrators for MD
• accelerate molecular simulation on recent NVIDIA or AMD GPUs
• run free energy calculations and enhanced sampling

When to choose

• you need GPU-accelerated molecular dynamics with high performance
• you want a programmable simulation library with custom forces and integrators
• you need Python and C++ APIs for embedding simulations in workflows

When to avoid

• you need general-purpose physics simulation outside molecular dynamics
• you only need visualization of molecular structures rather than simulation
• you require a single permissive license for all components (licenses vary by part)

Facets

library · maturity stable

simulation gpu-computing sdk simulation chemistry bioinformatics gpu-computing windows cpp python molecular-dynamics molecular-simulation force-fields high-performance-computing linux macos gpu

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markdown · JSON · MCP: product_card(name="openmm/openmm")