OpenMD 3.0
Molecular Dynamics in the Open
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AmberImproperTorsionType.hpp
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35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
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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/**
46 * @file AmberImproperTorsionType.hpp
47 * @version 1.0
48 */
49
50#ifndef TYPES_AMBERIMPROPERTORSIONTYPE_HPP
51#define TYPES_AMBERIMPROPERTORSIONTYPE_HPP
52
54
55namespace OpenMD {
56
57 /**
58 * @class AmberImproperTorsionType AmberImproperTorsionType.hpp
59 * "types/AmberImproperTorsionType.hpp"
60 *
61 * This impropertorsion potential has the form:
62 *
63 * \f[ V_\mathrm{imptors} = 0.5*v2*(1-\cos(2*(\phi-\phi_0))) \f]
64 *
65 * although the parameter \f$\phi_0\f$ is usually assumed to be 0.
66 */
68 public:
69 AmberImproperTorsionType(RealType v2) : PolynomialInversionType(), v2_(v2) {
70 // convert AmberImproper Torsion Type to Polynomial Inversion type
71 RealType c0 = v2;
72 RealType c2 = -v2;
73
74 setCoefficient(0, c0);
75 setCoefficient(2, c2);
76 }
77
78 friend std::ostream& operator<<(std::ostream& os,
80
81 private:
82 RealType v2_;
83 };
84
85 std::ostream& operator<<(std::ostream& os, AmberImproperTorsionType& ott) {
86 os << "This AmberImproperTorsionType has below form:" << std::endl;
87 os << ott.v2_ << "/2*(1-cos(2*(phi-phi0)))" << std::endl;
88 return os;
89 }
90
91} // namespace OpenMD
92
93#endif // TYPES_OPLSTORSIONTYPE_HPP
"types/AmberImproperTorsionType.hpp"
"types/PolynomialInversionType.hpp"
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.