Gromacs  2019-beta2
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Modules
Modules for simulation functionality
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Description

Modules used in running simulations with mdrun.

Modules

 Accelerated weight histogram (AWH) method
 Implements the "accelerated weight histogram" sampling method.
 
 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.
 
 Ewald-family treatments of long-ranged forces
 Computes 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.
 
 Interactive molecular dynamics (IMD)
 Allows mdrun to interface with VMD via the interactive molecular dynamics (IMD) protocol.
 
 Interactions between lists of particles
 Handles computing energies and forces for listed interactions.
 
 Short-range non-bonded interaction module
 Computes 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.
 
 Implementation of mdrun utility functionality
 This module contains code that implements general infrastructure for mdrun that does not suit any other module.
 
 "Computational Electrophysiology" position swapping (swap)
 Implements the "Computational Electrophysiology" protocol.
 
 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.