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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...
 

Functions

SimulationInputHandle makeSimulationInput (const LegacyMdrunOptions &options)
 Direct the construction of a SimulationInput. More...
 

Files

file  legacymdrunoptions.h
 This file declares helper functionality for legacy option handling for mdrun.
 
file  mdmodules.h
 Declares gmx::MDModules.
 
file  replicaexchange.h
 Declares the routines for replica exchange.
 
file  runner.h
 Declares the routine running the inetgrators.
 
file  simulationcontext.h
 Provide ways for client code to own simulation resources.
 
file  simulationinput.h
 Utilities for interacting with SimulationInput.
 
file  simulationinputhandle.h
 Public interface for SimulationInput facilities.
 

Function Documentation

SimulationInputHandle makeSimulationInput ( const LegacyMdrunOptions &  options)

Direct the construction of a SimulationInput.

Warning
Creation methods for SimulationInput resources are under rapid development. Reference https://gitlab.com/gromacs/gromacs/-/issues/3652
Parameters
optionslibrary-internal container holding partially processed user input.