# openmm/openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Repository: https://github.com/openmm/openmm
Canonical: https://ross.abutalabs.com/products/openmm
Language: C++
License Family: other
Topics: simulation, molecular-dynamics
Last push: 2026-08-26T15:40:17+00:00

## Health v2 (maintenance only)
Score: 95/100 (v2, computed 2026-09-02T17:46:02.011165+00:00)
- activity 99, release rhythm 86, longevity 100
- inputs: {"age_days": 4853, "days_push": 7, "days_rel": 14, "gap_med": 72, "n_releases_24m": 8}
- flags: no_license
- formula: round(0.45*activity + 0.35*rhythm + 0.20*longevity); archived -> min(score, 10)

## Adoption (not part of the score)
Stars 1960, forks 631 (observed 2026-08-28T04:05:59.350162+00:00)

## What it is
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
- artifact type: library
- maturity: stable
- function: simulation, gpu-computing, sdk
- domain: simulation, chemistry, bioinformatics, gpu-computing
- platform: windows, cpp, python
- tags: molecular-dynamics, molecular-simulation, force-fields, high-performance-computing, linux, macos, gpu

## Member repositories
- openmm/openmm (main) score 95

## Provenance
- Observed fields: from GitHub, fetched 2026-08-28T04:05:59.350162+00:00.
- Health v2: computed from the inputs above; adoption is never an input.
- Inferred fields (summary, facets, guidance): AI-extracted, prompt v1, taxonomy v1, on 2026-08-30T03:05:48.336767+00:00, confidence not recorded.
  - readme: https://github.com/openmm/openmm (fetched 2026-08-28T04:05:59.350162+00:00, sha 740e0f322692)
- Data as of 2026-08-30T08:39:29.467469+00:00.