Programming Guide

    This page has been superseded by content at, please look there.

    Developer documentation

    (Parts of) the contents of this collection of pages are slowly transitioning into developer documentation maintained in the source repository. You can find the current documentation, at the moment generated from the git source (even for the release branches) here:

    Coding Standards

    In order to make the GROMACS code more accessible to non-experts we are working on a set of rules for new code, that will successively be implemented for existing code as well.

    The following things sum up the discussion so far on using C++ in Gromacs. There are still several things to be agreed on, but after the guidelines are more concrete, they'll be included in the list above.

    Library Structure

    An important point of confusion for many would-be developers is the structure of the code. Which file resides in which directory and why? Why does code from the gmxlib refer to functions from mdlib? Why is there pure MD code in gmxlib? Many of these issues are due to history, decades of sloppy programming. But now we know better. Please have a look at the Library Structure page, and contribute to the discussion.

    Developer resources

    Page last modified 08:45, 4 Apr 2019 by mabraham