Sep 6, 2011 · A tutorial and a webinar to learn to preform Density-fit simulation using GROMACS are now available. Watch the Webinar or go to try the tutorial - 21 March 2025 “GROMACS 2025.1 is …

Welcome to the GROMACS documentation! ¶ The complete documentation is also available as a printable PDF here. The documentation for other versions of GROMACS can be found at …

For getting, building and installing GROMACS, see the Installation guide. For background on algorithms and implementations, see the reference manual part of the documentation.

Here we learn step-by-step how to run a molecular dynamics simulation of a small protein in water solution using GROMACS. We will go through both how to set up the input files, as well as how to …

Two versions of GROMACS are under active maintenance, the 2022 series and the 2021 series. In the latter, only highly conservative fixes will be made, and only to address issues that affect scientific …

A feature-limited version of PLUMED can be used, on a non-Windows build of GROMACS, without needing to apply a patch. Basic support for running simulations with Neural Network Potential (NNP) …

This is the same content regularly used in training workshops around GROMACS. You can download the notebooks to run on your own computer, or run them right now in your browser, thanks to …

By default, the GROMACS build system will detect the SIMD instruction set supported by the CPU architecture (on which the configuring is done), and thus pick the best available SIMD parallelization …

As ftp ftp://ftp.gromacs.org/gromacs/gromacs-2025.4.tar.gz As https https://ftp.gromacs.org/gromacs/gromacs-2025.4.tar.gz (md5sum …

This file contains all information needed to start a simulation with GROMACS. The gmx grompp program processes all input files and generates the run input tpr file.