OpenMD 3.0
Molecular Dynamics in the Open
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MieInteractionType.hpp
1/*
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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_MIEINTERACTIONTYPE_HPP
46#define TYPES_MIEINTERACTIONTYPE_HPP
47
49
50namespace OpenMD {
51 /**
52 * @class MieInteractionType
53 *
54 * MieInteractionType is one of the basic interaction types.
55 * \f[ V = \left(\frac{n}{n-m}\right) \left(\frac{n}{m}\right)^{m/(n-m)}
56 * \epsilon \left[\left( \frac{\sigma}{r} \right)^{n} - \left(
57 * \frac{\sigma}{r} \right)^{m}\right] \f]
58 */
60 public:
61 MieInteractionType(RealType mySigma, RealType myEpsilon, int myNrep,
62 int myMatt) {
63 sigma = mySigma;
64 epsilon = myEpsilon;
65 nRep = myNrep;
66 mAtt = myMatt;
67 setMie();
68 }
69
70 RealType getSigma() { return sigma; }
71
72 RealType getEpsilon() { return epsilon; }
73
74 int getNrep() { return nRep; }
75 int getMatt() { return mAtt; }
76
77 private:
78 RealType sigma;
79 RealType epsilon;
80 int nRep;
81 int mAtt;
82 };
83} // namespace OpenMD
84
85#endif
MieInteractionType is one of the basic interaction types.
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.