qmmmtypes.h File Reference

#include <memory>
#include <string>
#include <vector>
#include "gromacs/topology/embedded_system_preprocessing.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/vectypes.h"

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Description

Declares structers and types needed to evaluate forces and energies for QM/MM.

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
struct	gmx::QMMMParameters
	Holding all parameters needed for QM/MM simulation. Also used for setting all default parameter values. More...

Enumerations
enum	gmx::QMMMQMMethod { gmx::QMMMQMMethod::PBE, gmx::QMMMQMMethod::BLYP, gmx::QMMMQMMethod::INPUT, Count }
	Enumerator for supported QM methods Also could be INPUT which means external input file provided with the name determined by QMMMParameters::qminputfilename_. More...

Variables
static const EnumerationArray < QMMMQMMethod, const char * >	gmx::c_qmmmQMMethodNames
	The names of the supported QM methods. More...
const std::vector< std::string >	gmx::periodic_system
	symbols of the elements in periodic table More...