Description

QMMM module.

Class that implements the QMMM forces and potential

Public Member Functions
	QMMM ()=default
	Construct the QMMM module.

void	subscribeToPreProcessingNotifications (MDModulesNotifiers *notifier) override
	Requests to be notified during pre-processing. More...

void	subscribeToSimulationSetupNotifications (MDModulesNotifiers *notifier) override
	Requests to be notified during simulation setup. The QMMM code subscribes to these notifications: More...

IMdpOptionProvider *	mdpOptionProvider () override
	From IMDModule.

void	initForceProviders (ForceProviders *forceProviders) override
	Add this module to the force providers if active.

IMDOutputProvider *	outputProvider () override
	QMMM Module should not use OutputProvider as it will be removed in the future.

Member Function Documentation

void gmx::anonymous_namespace{qmmm.cpp}::QMMM::subscribeToPreProcessingNotifications ( MDModulesNotifiers * notifier )

inlineoverridevirtual

Requests to be notified during pre-processing.

Parameters

[in] notifier allows the module to subscribe to notifications from MdModules.

The QMMM code subscribes to these notifications:

setting atom group indices in the qmmmOptions_ from an index group string by taking a parmeter const IndexGroupsAndNames &
storing its internal parameters in a tpr file by writing to a key-value-tree during pre-processing by a function taking a KeyValueTreeObjectBuilder as parameter
Modify topology according to QMMM rules using gmx_mtop_t notification and utilizing QMMMTopologyPreprocessor class
Access MDLogger for notifications output
Access warninp for for grompp warnings output
Coordinates, PBC and box for CP2K input generation
QM Input file provided with -qmi option of grompp

void gmx::anonymous_namespace{qmmm.cpp}::QMMM::subscribeToSimulationSetupNotifications ( MDModulesNotifiers * notifier )

inlineoverridevirtual

Requests to be notified during simulation setup. The QMMM code subscribes to these notifications:

reading its internal parameters from a key-value-tree during simulation setup by taking a const KeyValueTreeObject & parameter
*.tpr filename for CP2K input generation
constructing local atom sets in the simulation parameter setup by taking a LocalAtomSetManager * as parameter
the type of periodic boundary conditions that are used by taking a PeriodicBoundaryConditionType as parameter
Access MDLogger for notifications output
Disable PME-only ranks for QMMM runs
Request QM energy output to md.log

The documentation for this class was generated from the following file: