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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"
+ Include dependency graph for qmmmtypes.h:
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Description

Declares structers and types needed to evaluate forces and energies for QM/MM.

Author
Dmitry Morozov dmitr.nosp@m.y.mo.nosp@m.rozov.nosp@m.@jyu.nosp@m..fi
Christian Blau blau@.nosp@m.kth..nosp@m.se

Classes

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...
 

Enumerations

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...
 

Variables

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