OpenMM
GPU-accelerated molecular dynamics toolkit with a Python API.
Developer: Stanford University and the OpenMM community
Overview
- Developer
- Stanford University and the OpenMM community
- Category
- MD and refinement
- Commercial rights
- Commercial OK
- Commercial cost
- Free commercially
- Compute
- Single GPU
- Open weights
- Yes
- Last verified
Capabilities
Molecular dynamics engine with a Python API. Input: a structure plus a force field; output: trajectories, energies and minimised structures. Used inside design pipelines for relaxation and side-chain/loop refinement.
When to use it
Use for relaxation, minimisation and MD of designed complexes, including AlphaFold-style structure relaxation. MD stability is not affinity, and useful sampling of an interface is expensive.
Input / Output
- Input
- a structure plus a force field
- Output
- trajectories, energies and minimised structures
Compute
Single GPU. Other tools with this compute profile →
Commercial Licensing
Commercial rights — may a company use it?
Commercial use OKLicence as writtenMixed: MIT for most of OpenMM, with some parts under LGPL (see Licenses.txt)
Licenses.txt states most of OpenMM is under the MIT License while certain portions are under the LGPL (with GPL referenced for those parts). Commercial use is allowed; redistribution of the LGPL portions carries LGPL obligations.
The licence read at the source allows use by a company. Attribution or copyleft conditions may still apply — read the note.
Commercial cost — is commercial use free of charge?
Free for commercial useFree. Most of OpenMM is MIT; some components are LGPL, which costs nothing but obliges you to allow relinking if you distribute a modified build.
Price and rights are separate: this panel is about money, the panel above is about permission.
- Commercial OK ≠ Free of charge. A tool can be licensed for company use and still need a paid licence for a dependency (BindCraft → PyRosetta).
- Free download ≠ Commercially licensed. Weights you can download at no cost may still forbid commercial use (AlphaFold 3).
- Unverified ≠ Commercially permitted. If no published statement settles it, treat it as unknown — not as a yes.
- Every component counts. Each status considers the code licence, the model-weights terms, required dependencies and any terms of use.
Model Weights
Open weights. A separate weights licence is Not documented as its own field; where weights carry different terms from the code, that is stated in the licence explanation above.
Dependencies
Not documented as a separate field. Any dependency that affects commercial use (for example a paid PyRosetta licence) is named in the licence and cost explanations above.
Official References
- Official site / repo
- github.com/openmm/openmm
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