Description

QMMM module.

Class that implements the QMMM forces and potential

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

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

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

void	subscribeToSimulationRunNotifications (MDModulesNotifiers *) override
	No subscriptions to run notifications.

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 * notifiers )

inlineoverridevirtual

Requests to be notified during pre-processing.

Parameters

[in] notifiers 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
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 * notifiers )

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
Access MPI communicator for simulation
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: