GROMACS
High-performance molecular dynamics engine for biomolecular simulation.
Developer: GROMACS development team (KTH, Uppsala and others)
Overview
- Developer
- GROMACS development team (KTH, Uppsala and others)
- Category
- MD and refinement
- Commercial rights
- Commercial OK
- Commercial cost
- Free commercially
- Compute
- Heavy GPU
- Open weights
- Yes
- Last verified
Capabilities
Production MD engine. Input: structure + topology + run parameters; output: long trajectories with free-energy and analysis tooling - for stability, aggregation and interface-dynamics studies of a design.
When to use it
Reach for it for long or large production MD where throughput matters. Steeper learning curve than OpenMM and overkill for simple minimisation of design models.
Input / Output
- Input
- structure + topology + run parameters
- Output
- long trajectories with free-energy and analysis tooling - for stability, aggregation and interface-dynamics studies of a design
Compute
Heavy GPU. Other tools with this compute profile →
Commercial Licensing
Commercial rights — may a company use it?
Commercial use OKLicence as writtenGNU Lesser General Public License v2.1
The COPYING file in the official GitLab repository is LGPL v2.1. Commercial use is permitted; distributing modified GROMACS libraries triggers LGPL source-sharing 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 under LGPL-2.1. No fee; if you distribute a modified GROMACS you must release those modifications under the same terms.
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
- gromacs.org
- Licence sources
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