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37 * Declares structers and types needed to evaluate forces and energies for QM/MM
39 * \author Dmitry Morozov <dmitry.morozov@jyu.fi>
40 * \author Christian Blau <blau@kth.se>
41 * \ingroup module_applied_forces
43 #ifndef GMX_APPLIED_FORCES_QMMMTYPES_H
44 #define GMX_APPLIED_FORCES_QMMMTYPES_H
50 #include "gromacs/math/vectypes.h"
51 #include "gromacs/utility/classhelpers.h"
52 #include "gromacs/utility/enumerationhelpers.h"
53 #include "gromacs/utility/real.h"
59 * \brief Helper structure with indexes of broken bonds between QM and MM
60 * Used to determine and store pair of QM and MM atoms between which chemical bond is broken
64 //! Global index of QM atom at Frontier
66 //! Global index of MM atom at Frontier
70 /*! \brief Enumerator for supported QM methods
71 * Also could be INPUT which means external input file provided
72 * with the name determined by QMMMParameters::qminputfilename_
74 enum class QMMMQMMethod
76 PBE, //!< DFT with PBE functional
77 BLYP, //!< DFT with BLYP functional
78 INPUT, //!< User provides suitable input file for QM package
82 //! The names of the supported QM methods
83 static const EnumerationArray<QMMMQMMethod, const char*> c_qmmmQMMethodNames = {
84 { "PBE", "BLYP", "INPUT" }
87 //! symbols of the elements in periodic table
88 const std::vector<std::string> periodic_system = {
89 "X ", "H ", "He ", "Li ", "Be ", "B ", "C ", "N ", "O ", "F ", "Ne ", "Na ",
90 "Mg ", "Al ", "Si ", "P ", "S ", "Cl ", "Ar ", "K ", "Ca ", "Sc ", "Ti ", "V ",
91 "Cr ", "Mn ", "Fe ", "Co ", "Ni ", "Cu ", "Zn ", "Ga ", "Ge ", "As ", "Se ", "Br ",
92 "Kr ", "Rb ", "Sr ", "Y ", "Zr ", "Nb ", "Mo ", "Tc ", "Ru ", "Rh ", "Pd ", "Ag ",
93 "Cd ", "In ", "Sn ", "Sb ", "Te ", "I ", "Xe ", "Cs ", "Ba ", "La ", "Ce ", "Pr ",
94 "Nd ", "Pm ", "Sm ", "Eu ", "Gd ", "Tb ", "Dy ", "Ho ", "Er ", "Tm ", "Yb ", "Lu ",
95 "Hf ", "Ta ", "W ", "Re ", "Os ", "Ir ", "Pt ", "Au ", "Hg ", "Tl ", "Pb ", "Bi ",
96 "Po ", "At ", "Rn ", "Fr ", "Ra ", "Ac ", "Th ", "Pa ", "U ", "Np ", "Pu ", "Am ",
97 "Cm ", "Bk ", "Cf ", "Es ", "Fm ", "Md ", "No ", "Lr ", "Rf ", "Db ", "Sg ", "Bh ",
98 "Hs ", "Mt ", "Ds ", "Rg ", "Cn ", "Nh ", "Fl ", "Mc ", "Lv ", "Ts ", "Og "
102 * \brief Holding all parameters needed for QM/MM simulation.
103 * Also used for setting all default parameter values.
105 struct QMMMParameters
107 //! Indicate if QM/MM is active (default false)
108 bool active_ = false;
109 //! Indices of the atoms that are part of the QM region (default whole System)
110 std::vector<index> qmIndices_;
111 //! Indices of the atoms that are part of the MM region (default no MM atoms)
112 std::vector<index> mmIndices_;
113 //! Vector with pairs of indicies defining broken bonds in QMMM (default determined from topology)
114 std::vector<LinkFrontier> link_;
115 //! Vector with atomic numbers of all atoms in the system (default determined from topology)
116 std::vector<int> atomNumbers_;
117 //! Total charge of QM system (default 0)
119 //! Total multiplicity of QM system (default 1)
121 //! Method used for QM calculation (default DFT with PBE functional)
122 QMMMQMMethod qmMethod_ = QMMMQMMethod::PBE;
123 /*! \brief String containing name of the CP2K files (*.inp, *.out, *.pdb)
124 * default value empty, means will be deduced from *.tpr name during mdrun
126 std::string qmFileNameBase_;
127 //! String containing whole CP2K input which can be stored inside *.tpr
128 std::string qmInput_;
129 //! String containing PDB file for CP2K input which can be stored inside *.tpr
131 //! Matrix that contains vectors defining QM box
133 //! Translation vector to center QM subsystem inside the QM Box
136 //! Constructor with default initializers for arrays
138 qmBox_{ { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.0 } }, qmTrans_{ 0.0, 0.0, 0.0 }
142 GMX_DISALLOW_COPY_AND_ASSIGN(QMMMParameters);
147 #endif // GMX_APPLIED_FORCES_QMMMTYPES_H