OpenMD 3.0
Molecular Dynamics in the Open
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MAW.hpp
1/*
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33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#ifndef NONBONDED_MAW_HPP
46#define NONBONDED_MAW_HPP
47
48#include "brains/ForceField.hpp"
49#include "math/Vector3.hpp"
50#include "nonbonded/NonBondedInteraction.hpp"
51#include "types/MAWInteractionType.hpp"
52
53using namespace std;
54namespace OpenMD {
55
57 RealType De;
58 RealType Re;
59 RealType beta;
60 RealType ca1;
61 RealType cb1;
62 bool i_is_Metal;
63 bool j_is_Metal;
64 };
65
66 class MAW : public VanDerWaalsInteraction {
67 public:
68 MAW();
69 void setForceField(ForceField* ff) { forceField_ = ff; };
70 void setSimulatedAtomTypes(AtomTypeSet& simtypes) {
71 simTypes_ = simtypes;
72 initialize();
73 };
74 void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType De,
75 RealType beta, RealType Re, RealType ca1,
76 RealType cb1);
77 virtual void calcForce(InteractionData& idat);
78 virtual string getName() { return name_; }
79 virtual int getHash() { return MAW_INTERACTION; }
80 virtual RealType getSuggestedCutoffRadius(
81 pair<AtomType*, AtomType*> atypes);
82
83 private:
84 void initialize();
85 bool initialized_;
86 set<int> MAWtypes; /**< The set of AtomType idents that are MAW types */
87 vector<int>
88 MAWtids; /**< The mapping from AtomType ident -> MAW type ident */
89 vector<vector<MAWInteractionData>>
90 MixingMap; /**< The mixing parameters
91 between two Morse types */
92 ForceField* forceField_;
93 AtomTypeSet simTypes_;
94 string name_;
95 };
96} // namespace OpenMD
97
98#endif
AtomType is what OpenMD looks to for unchanging data about an atom.
Definition AtomType.hpp:66
The basic interface for van der Waals interactions.
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
The InteractionData struct.