Implementation of mdrun

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

options

library-internal container holding partially processed user input.