freeenergyperturbationdata.h File Reference

#include <cstdio>
#include <memory>
#include <optional>
#include <string>
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
#include "modularsimulatorinterfaces.h"

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Description

Declares the free energy perturbation element for the modular simulator.

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

This header is only used within the modular simulator module

Classes
class	gmx::CheckpointData< operation >
	} More...
class	gmx::FreeEnergyPerturbationData
	The free energy perturbation data. More...
class	gmx::FepStateSetting
	Allows external clients to specify how to change the FEP state. More...
class	gmx::FreeEnergyPerturbationData::Element
	The free energy perturbation data element. More...