qmmmtypes.h File Reference

#include <memory>
#include <string>
#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.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::LinkFrontier
	Helper structure with indexes of broken bonds between QM and MM Used to determine and store pair of QM and MM atoms between which chemical bond is broken. More...
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...