Gromacs  2018.8
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Modules
Here is a list of all modules:
[detail level 12]
oPublic APIClasses and other symbols that are publicly accessible from user code
oLibrary APIClasses and other symbols that are publicly accessible within the GROMACS library
oUtility ModulesModules with generic utility functions
|oCommand Line Program Management (commandline)Provides functionality for managing command line programs
|oHelp Formatting for Online Help (onlinehelp)Provides functionality for formatting help text for console and reStructuredText
|oExtensible Handling of Options (options)Provides functionality for handling options
|oRandom engines and distributions (random)Provides efficient and portable random generators and distributions
|oSIMD intrinsics interface (simd)Provides an architecture-independent way of doing SIMD coding
|oClasses for table interpolationTable interpolation from analytical or numerical input
|oLow-Level Utilities (utility)Provides low-level utilities for error handling and other tasks
|\Testing Utilities (testutils)Common helper classes and functions for writing tests using Google Test
oAnalysis ModulesModules used in analysis tools
|oParallelizable Handling of Output Data (analysisdata)Provides functionality for handling and processing output data from analysis
|oCorrelation functionsCompute correlation functions and fit analytical functions to the result
|oParsing 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
oModules for simulation functionalityModules used in running simulations with mdrun
|oAccelerated weight histogram (AWH) methodImplements the "accelerated weight histogram" sampling method
|oSpatial 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
|oEwald-family treatments of long-ranged forcesComputes energies and forces for long-ranged interactions using the Ewald decomposition. Includes plain Ewald, PME, P3M for Coulomb, PME for Lennard-Jones, load-balancing for PME, and supporting code
|oInteractive molecular dynamics (IMD)Allows mdrun to interface with VMD via the interactive molecular dynamics (IMD) protocol
|oInteractions between lists of particlesHandles computing energies and forces for listed interactions
|oShort-range non-bonded interaction moduleComputes forces and energies for short-range pair-interactions based on the Verlet algorithm. The algorithm uses pair-lists generated at fixed intervals as well as various flavors of pair interaction kernels implemented for a wide range of CPU and GPU architectures
|oImplementation of mdrun utility functionalityThis module contains code that implements general infrastructure for mdrun that does not suit any other module
|o"Computational Electrophysiology" position swapping (swap)Implements the "Computational Electrophysiology" protocol
|oAssigning simulation tasks to hardware (taskassignment)Provides code that manages assignment of simulation tasks to hardware
|oImplementation of mdrunThis module contains code that implements mdrun
|\Integration test utilitiesFunctionality for testing mdrun as a whole
oC++ standard library compatibility helpers.Provide uniform interface to selected C++ standard library features
\C++ standard library compatibility helpers.Provide uniform interface to selected C++ standard library features