Gromacs  2019-beta2
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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
|\MD restraintsApply restraints during MD integration
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 and popular library features