nnpotoptions.h File Reference

#include "config.h"
#include <string>
#include "gromacs/mdtypes/imdpoptionprovider.h"
#include "gromacs/topology/atoms.h"
#include "gromacs/topology/embedded_system_preprocessing.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/vectypes.h"

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Description

Declares the options for NNPot MDModule class, set during pre-processing in the .mdp-file.

Author

Lukas Müllender lukas.nosp@m..mue.nosp@m.llend.nosp@m.er@g.nosp@m.mail..nosp@m.com

Classes
struct	gmx::NNPotParameters

Enumerations
enum	gmx::NNPotEmbedding { gmx::NNPotEmbedding::Mechanical, gmx::NNPotEmbedding::ElectrostaticModel, Count }
	Enum to specify embedding scheme used for NNP/MM interaction. More...