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. See www.gromacs.org 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 exposed through installed headers and intended as part of a public API. Note that definition of the public API is very preliminary, and subject to change.

The main audience for this level of detail are users of GROMACS who are interested in writing their own analysis tools that use GROMACS as a library, as well as other developers who want to link against GROMACS. To understand the inner workings of GROMACS, or if you want to contribute to GROMACS, see the more detailed library API documentation or 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:

• Framework for trajectory analysis
  Provides an overview of the framework that the GROMACS library provides for writing trajectory analysis tools.
• Framework for energy analysis
  Provides an overview of the framework that the GROMACS library provides for writing energy analysis tools.
• Help formatting
  Provides an overview of the formatting markup available in help texts.
• Using GROMACS as a library
  Provides general guidance for writing software that uses the GROMACS library.

This list will hopefully expand over time.