qmmmoptions.h File Reference

#include "gromacs/mdtypes/imdpoptionprovider.h"
#include "qmmmtypes.h"

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Description

Declares options for QM/MM QMMMOptions class responsible for all parameters set up during pre-processing also modificatios of topology would be done here.

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::QMMMOptions
	Input data storage for QM/MM. More...