.. gromacs-webpage documentation master file, created by sphinx-quickstart on Thu Apr 22 17:35:08 2021. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. 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. * Do you have any questions, have a look at the user discussions on `GROMACS forums `_. .. admonition:: News The webinar `GROMACS 2024: new features and improvements `_ is now online - 14 March 2024 "GROMACS 2024.1 is available." Read here for an overview of the patch `release notes `_ - 28 Febraury 2024 Come to listen "GROMACS 2024: new features and improvements" 5th March 2024 at 15:00 CET. Click `here `_ to register and know more about the webinar speaker. - 9 Febraury 2024 Lecture and hand-on materials from the workshop "Running GROMACS efficiently on LUMI workshop" are now `online `_. The `collaborative document `_ used during the workshop contains links to lecture and hands-on materials. - 9 Febraury 2024 "GROMACS 2024.0 is available." For an overview of the most recent version see the `release highlights `_ and the `release notes `_ - 31 January 2024 "GROMACS 2023.4 is available." Read here for an overview of the patch `release notes `_ - 25 January 2024 "GROMACS 2024-candidate is available." Please `download it `_ and test it - thank you - 18 January 2024 Lecture materials from the workshop "Learn to code in GROMACS - Edition 2023" is now online: `doi:10.5281/zenodo.10276348 `_ - 14 December 2023 Online Workshop:`Running GROMACS efficiently on LUMI workshop `_ 24-25 January 2024 - Registration deadline 20 December 2023 - 5 December 2023 "GROMACS 2024-beta is available." Please `download it `_ and test it - thank you - 20 November 2023 "GROMACS 2023.3 is available." Read here for an overview of the patch `release notes `_ - 19 October 2023 `GROMACS polls `_ aim to understand if a feature or a tool has zero users or not. Any feature takes efforts during general refactoring. When it is unused and untested, it might end up broken for many releases causing a damage in the faith in the project. For this reason is important to let developers know if a tool/feature is used. Fill the poll on `GROMACS analysis tools `_ 3 October 2023 Interesed in alchemical transformation using AWH, try the tutorial on `solvation free energy using AWH `_ or in performing a membrane-protein simulation, check the tutorial `introduction to membrane-protein simulation `_ -27 July 2023 GROMACS 2023 series is available on `conda-forge channel `_ - 26 July 2023 "GROMACS 2023.2 is available." Read here for an overview of the patch `release notes `_ - 12 July 2023 "GROMACS 2022.6 is available." Read here for an overview of the patch `release notes `_ - 11 July 2023 :doc:`workshop`: Learn to code in GROMACS - 7- 8 September 2023 - Royal Institute of Technology, Stockholm, Sweden - Registration is open!. - 25 May 2023 GROMACS survey 2023 is on-line. Help the development team to prioritise upcoming features,fill the :doc:`user_survey`. Deadline 6 June 2023 Thank you - 12 May 2023 "GROMACS 2023.1 is available." Read here for an overview of the patch `release notes `_ - 21 April 2023 Read the post on `CUDA Graphs in GROMACS 2023 `_ by Alan Gray and Szilárd Páll - 14 April 2023 Read more on :doc:`topic/heterogeneous_parallelization` in GROMACS - 28 March 2023 .. image:: images/GMX_logos/gmx_logo_blue.png .. toctree:: :hidden: :maxdepth: 1 about highlights Documentation articles tutorial_webinar Downloads GROMACS forum report_issue development user_contributions user_survey workshop .. .. ======================= .. Indices and tables .. ======================= .. * :ref:`genindex` .. * :ref:`modindex` .. * :ref:`search`