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gmx::QMMMForceProvider Class Referencefinal

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

+ Inheritance diagram for gmx::QMMMForceProvider:
+ Collaboration diagram for gmx::QMMMForceProvider:


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 

Calculate forces of QMMM.

[in]fInputinput for force provider
[out]fOutputoutput for force provider

Implements gmx::IForceProvider.

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