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qmmmtypes.h File Reference
#include <memory>
#include <string>
#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"
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Declares structers and types needed to evaluate forces and energies for QM/MM.

Dmitry Morozov
Christian Blau


struct  gmx::LinkFrontier
 Helper structure with indexes of broken bonds between QM and MM Used to determine and store pair of QM and MM atoms between which chemical bond is broken. More...
struct  gmx::QMMMParameters
 Holding all parameters needed for QM/MM simulation. Also used for setting all default parameter values. More...


enum  gmx::QMMMQMMethod { gmx::QMMMQMMethod::PBE, gmx::QMMMQMMethod::BLYP, gmx::QMMMQMMethod::INPUT, Count }
 Enumerator for supported QM methods Also could be INPUT which means external input file provided with the name determined by QMMMParameters::qminputfilename_. More...


static const EnumerationArray
< QMMMQMMethod, const char * > 
 The names of the supported QM methods. More...
const std::vector< std::string > gmx::periodic_system
 symbols of the elements in periodic table More...