Gromacs  2024.2
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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. See for more information.

This documentation generated by Doxygen is (mostly) extracted from the source code, and provides documentation for understanding the source code. The documentation can be generated with different levels of details. This documentation has been generated to include documentation of functions in the library intended for reuse within the library (a subset of these functions is also exposed as a public API). Also overview documentation aimed at GROMACS developers is included at this level.

The main audience for this level of detail are users and developers who want to understand the GROMACS code in general. If you only want to call GROMACS, but not modify it, the public API documentation provides a cleaner entry point. If you are interested in internal implementation details not described here, you can try searching the full documentation.

Currently, only parts of the code are documented here. The following pages give an overview of some of the topics that are documented:

This list will hopefully expand over time.