Gromacs
2024.3

#include <gromacs/applied_forces/qmmm/qmmmtopologypreprocessor.h>
Contains various information about topology modifications Used for statistics during topology preprocessing 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 Nonbonded (LJ) exclusions made for QMQM interactions.  
int  numBondsRemoved = 0 
Total number of removed classical Bonds between QMQM atoms.  
int  numAnglesRemoved = 0 
Total number of removed classical Angles between QMQM atoms.  
int  numDihedralsRemoved = 0 
Total number of removed classical Dihedrals between QMQM atoms.  
int  numSettleRemoved = 0 
Total number of removed F_SETTLE between QMQM atoms.  
int  numConnBondsAdded = 0 
Total number of empty chemical bonds (F_CONNBONDS) added between QMQM 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)  