gmx::QMMMForceProvider Class Reference

#include <gromacs/applied_forces/qmmm/qmmmforceprovider.h>

Inheritance diagram for gmx::QMMMForceProvider:

Collaboration diagram for gmx::QMMMForceProvider:

Description

Implements IForceProvider for QM/MM.

Public Member Functions
	QMMMForceProvider (const QMMMParameters &parameters, const LocalAtomSet &localQMAtomSet, const LocalAtomSet &localMMAtomSet, PbcType pbcType, const MDLogger &logger)
	~QMMMForceProvider ()
	Destruct force provider for QMMM and finalize libcp2k.
void	calculateForces (const ForceProviderInput &fInput, ForceProviderOutput *fOutput) override
	Calculate forces of QMMM. 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

Implements gmx::IForceProvider.

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

• src/gromacs/applied_forces/qmmm/qmmmforceprovider.h
• src/gromacs/applied_forces/qmmm/qmmmforceprovider.cpp
• src/gromacs/applied_forces/qmmm/qmmmforceprovider_stub.cpp