Modules

Here is a list of all modules:

[detail level 12]

Public API	Classes and other symbols that are publicly accessible from user code
MD restraints	Apply restraints during MD integration
Library API	Classes and other symbols that are publicly accessible within the GROMACS library
Utility Modules	Modules with generic utility functions
Command Line Program Management (commandline)	Provides functionality for managing command line programs
Random engines and distributions (random)	Provides efficient and portable random generators and distributions
Low-Level Utilities (utility)	Provides low-level utilities for error handling and other tasks
Extensible Handling of Options (options)	Provides functionality for handling options
Analysis Modules	Modules used in analysis tools
Handling of writing new coordinate files	Provides basic functions to handle writing of new coordinate files
Framework for Energy Analysis (energyanalysis)	Provides functionality for implementing energy analysis modules
Parallelizable Handling of Output Data (analysisdata)	Provides functionality for handling and processing output data from analysis
Parsing and Evaluation of Analysis Selections (selection)	Provides functionality for initializing and evaluating selections
Framework for Trajectory Analysis (trajectoryanalysis)	Provides functionality for implementing trajectory analysis modules
Spatial domain decomposition (for parallelization over MPI)	Manages the decomposition of the simulation volume over MPI ranks to try to distribute work evenly with minimal communication overheads
Interactions between lists of particles	Handles computing energies and forces for listed interactions
Implementation of mdrun utility functionality	This module contains code that implements general infrastructure for mdrun that does not suit any other module
The modular simulator	The modular simulator improves extensibility, adds Monte Carlo capabilities, promotes data locality and communication via interfaces, supports multi-stepping integrators, and paves the way for some task parallelism
Assigning simulation tasks to hardware (taskassignment)	Provides code that manages assignment of simulation tasks to hardware
Implementation of mdrun	This module contains code that implements mdrun
Integration test utilities	Functionality for testing mdrun as a whole