2011年9月6日 · Welcome to GROMACS¶ A free and open-source software suite for high-performance molecular dynamics and output analysis. New to GROMACS: Try the introduction tutorial. Watch the GROMACS webinar. Download the current GROMACS version here. Have a look at documentation page to know more how to install and use GROMACS.

About GROMACS¶ GROMACS is a versatile package to perform molecular dynamics , i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles and is a community-driven project .

practical advice for making effective use of GROMACS. For getting, building and installing GROMACS, see the Installation guide . For background on algorithms and implementations, see the reference manual part of the documentation.

This page is linked for the convenience of current GROMACS developers. Normal users should refer to the documentation for their numbered version. Latest main branch documentation. Releases no longer being maintained¶ Those branches are no longer maintained, please see here for an explanation. GROMACS 2023 series

GROMACS 2025.0 documentation. Toggle Light / Dark / Auto color theme. Toggle table of contents sidebar. Downloads; Release notes. Toggle navigation of Release notes. Highlights; New and improved features; Performance improvements; Changes to the API; Improvements to GROMACS tools; Bugs fixed; Deprecated functionality;

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 set up energy minimization and simulations at constant temperature and at constant pressure.

On the GROMACS tutorial page you find a collection of training resource and free online GROMACS tutorials, provided as interactive Jupyter notebooks. Workshops materials¶ GROMACS workshop: Learn to code in GROMACS (2024)

Welcome to the GROMACS tutorials!¶ This is the home of the free online GROMACS tutorials. The tutorials are provided as interactive Jupyter notebooks. 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 ...

There are a few different algorithms in GROMACS that can allow for a longer timestep and thus “faster simulations”, but beware that they always come with some trade-offs to the dynamics. In this section, we will discuss and provide mdp files for two methods: * …

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 http://manual.gromacs.org/documentation