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freeenergyperturbationdata.h File Reference
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
#include "modularsimulatorinterfaces.h"
+ Include dependency graph for freeenergyperturbationdata.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::FreeEnergyPerturbationData
 The free energy perturbation data. More...
 
class  gmx::FreeEnergyPerturbationData::Element
 The free energy perturbation data element. More...