qmmmforceprovider.h File Reference

#include <string>
#include <string_view>
#include "gromacs/domdec/localatomset.h"
#include "gromacs/mdtypes/forceoutput.h"
#include "gromacs/mdtypes/iforceprovider.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/logger.h"
#include "qmmmforceproviderstate.h"
#include "qmmmtypes.h"

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Description

Declares force provider for QMMM.

Author

Dmitry Morozov dmitr.nosp@m.y.mo.nosp@m.rozov.nosp@m.@jyu.nosp@m..fi

Christian Blau blau@.nosp@m.kth..nosp@m.se

Classes
class	gmx::QMMMForceProvider
	Implements IForceProvider for QM/MM. More...

Typedefs
typedef int	gmx::force_env_t
	Type for CP2K force environment handle.

Functions
std::string	gmx::qmmmDescription ()
	Returns information for describing the CP2K QM/MM support.