Gromacs
2025.1
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![]() | Classes and other symbols that are publicly accessible from user code |
![]() ![]() | Apply restraints during MD integration |
![]() | Classes and other symbols that are publicly accessible within the GROMACS library |
![]() | Modules with generic utility functions |
![]() ![]() | Provides functionality for managing command line programs |
![]() ![]() | Provides efficient and portable random generators and distributions |
![]() ![]() | Provides low-level utilities for error handling and other tasks |
![]() ![]() | Provides functionality for handling options |
![]() | Modules used in analysis tools |
![]() ![]() | Provides basic functions to handle writing of new coordinate files |
![]() ![]() | Provides functionality for implementing energy analysis modules |
![]() ![]() | Provides functionality for handling and processing output data from analysis |
![]() ![]() | Provides functionality for initializing and evaluating selections |
![]() ![]() | Provides functionality for implementing trajectory analysis modules |
![]() | Manages the decomposition of the simulation volume over MPI ranks to try to distribute work evenly with minimal communication overheads |
![]() | Handles computing energies and forces for listed interactions |
![]() | This module contains code that implements general infrastructure for mdrun that does not suit any other module |
![]() | 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 |
![]() | Provides code that manages assignment of simulation tasks to hardware |
![]() | This module contains code that implements mdrun |
![]() | Functionality for testing mdrun as a whole |