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+ Collaboration diagram for Implementation of mdrun:

Description

This module contains code that implements mdrun.

Namespaces

 gmx
 Generic GROMACS namespace.
 

Classes

class  gmx::Mdrunner
 Runner object for supporting setup and execution of mdrun. More...
 
class  gmx::MdrunnerBuilder
 Build a gmx::Mdrunner. More...
 
class  gmx::SimulationContext
 Simulation environment and configuration. More...
 

Files

file  legacymdrunoptions.cpp
 This file declares helper functionality for legacy option handling for mdrun.
 
file  legacymdrunoptions.h
 This file declares helper functionality for legacy option handling for mdrun.
 
file  md.cpp
 Implements the integrator for normal molecular dynamics simulations.
 
file  mdmodules.h
 Declares gmx::MDModules.
 
file  mimic.cpp
 Declares the loop for MiMiC QM/MM.
 
file  minimize.cpp
 This file defines integrators for energy minimization.
 
file  replicaexchange.cpp
 Implements the replica exchange routines.
 
file  replicaexchange.h
 Declares the routines for replica exchange.
 
file  rerun.cpp
 Implements the loop for simulation reruns.
 
file  runner.cpp
 Implements the MD runner routine calling all integrators.
 
file  runner.h
 Declares the routine running the inetgrators.
 
file  simulationcontext.h
 Provide ways for client code to own simulation resources.
 
file  tpi.cpp
 This file defines the integrator for test particle insertion.
 
file  mdrun.cpp
 This file implements mdrun.