Gromacs  2026.0-dev-20250215-e896270
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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
|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
|oTesting Utilities (testutils)Common helper classes and functions for writing tests using Google Test
|\Extensible Handling of Options (options)Provides functionality for handling options
oAnalysis ModulesModules used in analysis tools
|oHandling of writing new coordinate filesProvides basic functions to handle writing of new coordinate files
|oCorrelation functionsCompute correlation functions and fit analytical functions to the result
|oFramework for Energy Analysis (energyanalysis)Provides functionality for implementing energy analysis modules
|oParallelizable Handling of Output Data (analysisdata)Provides functionality for handling and processing output data from analysis
|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
|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
|oImplementation of mdrun utility functionalityThis module contains code that implements general infrastructure for mdrun that does not suit any other module
|oThe modular simulatorThe 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
|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
|oNon-bonded pair interactionsImplements non-bonded pair interaction functionality for NxM atom clusters
|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
oModule Applied ForcesA brief description for Module Applied Forces
|\Accelerated weight histogram (AWH) methodImplements the "accelerated weight histogram" sampling method
oModule CompatAA brief description for Module Compat
oModule Coordinate DataA brief description for Module Coordinate Data
oModule FFTA brief description for Module FFT
oModule FileIOA brief description for Module FileIO
oModule PreprocessingA brief description for Module Preprocessing
oModule GPU UtilsA brief description for Module GPU Utils
oModule HardwareA brief description for Module Hardware
oModule MathA brief description for Module Math
oModule MdLibA brief description for Module MdLib
oMDSpanA brief description for MDSpan
oModule MDTypesA brief description for Module MDTypes
oModule MdSpanA brief description for Module MdSpan
oModule MimicA brief description for Module Mimic
oModule Gmxlib NonbondedA brief description for Module Gmxlib Nonbonded
oModule PBCUutilA brief description for Module PBCUutil
oModule PullingA brief description for Module Pulling
oModule ToolsA brief description for Module Tools
oModule TopologyA brief description for Module Topology
\Module MTopA brief description for Module MTop