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gmx::QMMMParameters Struct Reference

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

+ Collaboration diagram for gmx::QMMMParameters:


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< IndexqmIndices_
 Indices of the atoms that are part of the QM region (default whole System)
std::vector< IndexmmIndices_
 Indices of the atoms that are part of the MM region (default no MM atoms)
std::vector< LinkFrontierlink_
 Vector with pairs of indicies 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.

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