#include <set>
#include <string>
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "qmmmtypes.h"

Include dependency graph for qmmmtopologypreprocessor.h:

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Description

QMMMTopologyPrepocessor class responsible for all modificatios of the topology during input pre-processing.

Author: Dmitry Morozov dmitr.nosp@m.y.mo.nosp@m.rozov.nosp@m.@jyu.nosp@m..fi

Classes
struct	gmx::QMMMTopologyInfo
	Contains various information about topology modifications Used for statistics during topology pre-processing within QMMMTopologyPreprocessor class. More...

class	gmx::QMMMTopologyPreprocessor
	Class implementing gmx_mtop_t QMMM modifications during preprocessing 1) Split QM-containing molecules from other molecules in blocks 2) Nullify charges on all virtual sites consisting of QM only atoms 3) Nullifies charges on all QM atoms 4) Excludes LJ interactions between QM atoms 5) Builds vector with atomic numbers of all atoms 6) Makes F_CONNBOND between atoms within QM region 7) Removes angles and settles containing 2 or more QM atoms 8) Removes dihedrals containing 3 or more QM atoms 9) Builds vector containing pairs of bonded QM - MM atoms (Link frontier) More...

Classes