OpenMD 3.0
Molecular Dynamics in the Open
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MorseInteractionType.hpp
1/*
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32 * research, please cite the appropriate papers when you publish your
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 TYPES_MORSEINTERACTIONTYPE_HPP
46#define TYPES_MORSEINTERACTIONTYPE_HPP
47
49
50namespace OpenMD {
51 /**
52 * @class MorseInteractionType
53 *
54 * MorseInteractionType is one of the basic non-bonded interactions
55 *
56 * RepulsiveMorse:
57 *
58 * \f[ V = D_0 \exp(-2 * \beta_0 (r-r_0)) \f]
59 *
60 * ShiftedMorse:
61 *
62 * \f[ V = D_0 \exp(-\beta_0 (r - r_0)) * (\exp(-\beta_0 (r - r_0)) - 2) \f]
63 */
64
65 enum MorseType { mtShifted, mtRepulsive, mtUnknown };
66
68 public:
69 MorseInteractionType(RealType myD0, RealType myBeta0, RealType myR0,
70 MorseType myType) {
71 D0 = myD0;
72 beta0 = myBeta0;
73 r0 = myR0;
74 interactionType = myType;
75 setMorse();
76 }
77
78 RealType getD() { return D0; }
79
80 RealType getBeta() { return beta0; }
81
82 RealType getR() { return r0; }
83
84 MorseType getInteractionType() { return interactionType; }
85
86 private:
87 RealType D0;
88 RealType beta0;
89 RealType r0;
90 MorseType interactionType;
91 };
92} // namespace OpenMD
93
94#endif
MorseInteractionType is one of the basic non-bonded interactions.
NonBondedInteractionType class is responsible for keeping track of static (unchanging) parameters for...
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.