gmx::QMMMTopologyInfo Struct Reference

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

Description

Contains various information about topology modifications Used for statistics during topology pre-processing within QMMMTopologyPreprocessor class.

Public Attributes
int	numMMAtoms = 0
	Total number of MM atoms.
int	numQMAtoms = 0
	Total number of QM atoms.
real	remainingMMCharge = 0.0
	Total remaining charge of MM part.
real	totalClassicalChargeOfQMAtoms = 0.0
	Total classical charge removed from QM atoms.
int	numExclusionsMade = 0
	Total number of Non-bonded (LJ) exclusions made for QM-QM interactions.
int	numBondsRemoved = 0
	Total number of removed classical Bonds between QM-QM atoms.
int	numAnglesRemoved = 0
	Total number of removed classical Angles between QM-QM atoms.
int	numDihedralsRemoved = 0
	Total number of removed classical Dihedrals between QM-QM atoms.
int	numSettleRemoved = 0
	Total number of removed F_SETTLE between QM-QM atoms.
int	numConnBondsAdded = 0
	Total number of empty chemical bonds (F_CONNBONDS) added between QM-QM atoms.
int	numVirtualSitesModified = 0
	Total number of virtual sites, that consisting of QM atoms only, which charge has been removed.
int	numConstrainedBondsInQMSubsystem = 0
	Total number of constrained bonds within QM subsystem.
int	numLinkBonds = 0
	Total number of broken bonds between QM and MM atoms (Link Frontier)

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

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