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gmx::QMMMTopologyInfo Struct Reference

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


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)

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