Description

Implements IForceProvider for QM/MM.

Public Member Functions
	QMMMForceProvider (const QMMMParameters &parameters, const LocalAtomSet &localQMAtomSet, const LocalAtomSet &localMMAtomSet, PbcType pbcType, const MDLogger &logger, const MpiComm &mpiComm, const QMMMForceProviderState &state)

	~QMMMForceProvider ()
	Destruct force provider for QMMM and finalize libcp2k.

void	calculateForces (const ForceProviderInput &fInput, ForceProviderOutput *fOutput) override
	Calculate forces of QMMM. More...

void	writeCheckpointData (MDModulesWriteCheckpointData checkpointWriting, std::string_view moduleName)
	Write internal QMMM data to checkpoint file. More...

Member Function Documentation

void gmx::QMMMForceProvider::calculateForces	(	const ForceProviderInput &	fInput,
		ForceProviderOutput *	fOutput
	)

overridevirtual

Calculate forces of QMMM.

Parameters

[in]	fInput	input for force provider
[out]	fOutput	output for force provider

void gmx::QMMMForceProvider::writeCheckpointData	(	MDModulesWriteCheckpointData	checkpointWriting,
		std::string_view	moduleName
	)

Write internal QMMM data to checkpoint file.

Parameters

[in]	checkpointWriting	enables writing to the Key-Value-Tree that is used for storing the checkpoint information
[in]	moduleName	names the module that is checkpointing this force-provider

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