Physical sciences computing · GROMACS development team (academic consortium)
GROMACS
Open-source molecular dynamics package optimized for simulating proteins, lipids and other biomolecules at speed.
GROMACS is an open-source molecular dynamics simulation package originally built at the University of Groningen and now maintained by an international academic consortium, optimized specifically for biomolecular systems such as proteins, lipid membranes and nucleic acids, though it can simulate other particle systems too. Its algorithms and use of CPU/GPU acceleration make it one of the fastest MD codes for the biomolecular force fields it targets, and it scales from a workstation to large HPC clusters. Researchers set up simulations with a mix of command-line tools and configuration files defining force fields, ensembles and integration parameters, and analyze trajectories with GROMACS' built-in analysis tools or external packages. It is free to download and modify under an open-source license and is widely used in structural biology, drug discovery and biophysics research.
At a glance
| Vendor | GROMACS development team (academic consortium) |
|---|---|
| Pricing model | Open source + paid options |
| Free tier | Yes |
| Deployment | Self-hosted |
| Open source | Yes (LGPL-2.1) |
| Best for | Structural biologists and biophysicists simulating proteins, membranes and other biomolecules at speed. |
Pricing
Free and open source; maintained by an academic development consortium.
Pricing has not been verified yet — see the vendor's site.
Features
- Biomolecular molecular dynamics simulation
- CPU/GPU-accelerated performance
- Built-in trajectory analysis tools
- Wide biomolecular force field support
- Scales from workstation to HPC cluster
- Free energy calculation methods
- Active academic development community
Integrations
Profile last reviewed September 21, 2026