gmx::QMMMParameters Struct Reference

#include <gromacs/applied_forces/qmmm/qmmmtypes.h>

Collaboration diagram for gmx::QMMMParameters:

Description

Holding all parameters needed for QM/MM simulation. Also used for setting all default parameter values.

Public Member Functions
	QMMMParameters ()
	Constructor with default initializers for arrays.

Public Attributes
bool	active_ = false
	Indicate if QM/MM is active (default false)
std::vector< Index >	qmIndices_
	Indices of the atoms that are part of the QM region (default whole System)
std::vector< Index >	mmIndices_
	Indices of the atoms that are part of the MM region (default no MM atoms)
std::vector< LinkFrontierAtom >	link_
	Vector with pairs of indices defining broken bonds in QMMM (default determined from topology)
std::vector< int >	atomNumbers_
	Vector with atomic numbers of all atoms in the system (default determined from topology)
int	qmCharge_ = 0
	Total charge of QM system (default 0)
int	qmMultiplicity_ = 1
	Total multiplicity of QM system (default 1)
QMMMQMMethod	qmMethod_ = QMMMQMMethod::PBE
	Method used for QM calculation (default DFT with PBE functional)
std::string	qmFileNameBase_
	String containing name of the CP2K files (*.inp, *.out, *.pdb) default value empty, means will be deduced from *.tpr name during mdrun.
std::string	qmInput_
	String containing whole CP2K input which can be stored inside *.tpr.
std::string	qmPdb_
	String containing PDB file for CP2K input which can be stored inside *.tpr.
matrix	qmBox_
	Matrix that contains vectors defining QM box.
RVec	qmTrans_
	Translation vector to center QM subsystem inside the QM Box.

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The documentation for this struct was generated from the following file:

• src/gromacs/applied_forces/qmmm/qmmmtypes.h