GROMACS is one of the most widely used scientific software packages in the world and the largest free software and open source application in biomolecular research. GROMACS is the only major molecular dynamics simulation package where development is led in Europe.
The GROMACS code is portable to a very wide range of platforms (including embedded ones), it includes manually tuned assembly kernels for a dozen different architecture instruction sets and accelerator support both for Nvidia GPUs with CUDA, AMD GPUs with OpenCL, and Xeon Phi processors natively. The package uses state-of-the-art neutral territory domain decomposition and multi-level parallelization to enable scaling both to tens of thousands of nodes on supercomputers and efficient high-throughput computing with accelerators.
GROMACS can already use thousands of cores and hundreds of accelerators efficiently in parallel, even for a single quite small system. When adding ensemble-level parallelization with Copernicus the total problem scaling extends another two orders of magnitude. Recent improvements to the core codebase have allowed an improved scaling through the incorporation of new algorithmic concepts that allow for a more efficient usage of computational resources.
Whether you are new to GROMACS or you already have some experience, we have collated a number of relevant learning and support resources to help you out. Access the GROMACS documentation, dedicated support forum, lectures, tutorials and more!
Find out more about our user-driven development plans for GROMACS which feature three main categories: performance, ease of use and features. A roadmap with timelines extending until the end of 2026 is presented.
GROMACS is free software. You can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation. Read the full text of the GNU Lesser General Public License for more details.