GROMACS
Computing Applications (HPC) LGPL-2.1 (Free)
About
A molecular dynamics package for simulating proteins, lipids, and nucleic acids, with multi-level parallelism supporting CUDA GPU acceleration, MPI distributed computing, and OpenMP threading.
Key Features
- Force fields: AMBER, CHARMM, OPLS, GROMOS
- GPU: CUDA, SYCL acceleration
- Analysis: g_rms, g_energy, g_rdf tools
- Free energy: TI, FEP, BAR methods
Citation
Abraham, M.J. et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1-2, 19-25 (2015). DOI:10.1016/j.softx.2015.06.001
Frequently Asked Questions
What is GROMACS?
GROMACS is a computing applications (hpc) application available in the Paramus App Store. A molecular dynamics package for simulating proteins, lipids, and nucleic acids, with multi-level parallelism supporting CUDA GPU acceleration, MPI distributed computing, and OpenMP threading.
Is GROMACS free to use?
Yes. GROMACS is distributed under the LGPL-2.1 (Free) license and is available at no cost through the Paramus App Store.
How do I install GROMACS?
GROMACS is installed through Paramus Chemistry OS, an on-premise Windows platform for computational chemistry. Open the Paramus App Store in your local installation and select GROMACS for one-click deployment.
What are the key features of GROMACS?
Key features of GROMACS include: Force fields: AMBER, CHARMM, OPLS, GROMOS; GPU: CUDA, SYCL acceleration; Analysis: g_rms, g_energy, g_rdf tools; Free energy: TI, FEP, BAR methods.
What type of application is GROMACS?
GROMACS belongs to the “Computing Applications (HPC)” category in the Paramus App Store. It runs on Paramus Chemistry OS and can also be accessed through Paramus Cloud for supported workflows.
What platform does GROMACS run on?
GROMACS runs on Paramus Chemistry OS, a Windows-based on-premise platform that provides local compute power for demanding simulations. It requires a Paramus OS installation with appropriate hardware resources.
Can GROMACS be automated or integrated with AI workflows?
Yes. GROMACS is available as part of the Paramus ecosystem which supports MCP (Model Context Protocol) tools for AI-driven automation. This enables integration with large language models and automated research pipelines.
How should I cite GROMACS in publications?
The recommended citation for GROMACS is: Abraham, M.J. et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1-2, 19-25 (2015). DOI:10.1016/j.softx.2015.06.001