OpenMD 3.0
Molecular Dynamics in the Open
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NgammaT.hpp
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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/**
46 * @file NgammaT.hpp
47 * @author gezelter
48 * @date 11/19/2004
49 * @version 1.0
50 */
51
52#ifndef INTEGRATORS_NGAMMAT_HPP
53#define INTEGRATORS_NGAMMAT_HPP
54
55#include "integrators/NPT.hpp"
56
57namespace OpenMD {
58
59 /**
60 * @class NgammaT
61 * Constant lateral surface tension integrator
62 * @note Ikeguchi M., J. Comput Chem, 25:529-542, 2004
63 */
64 class NgammaT : public NPT {
65 public:
66 NgammaT(SimInfo* info);
67
68 protected:
69 Mat3x3d eta;
70
71 private:
72 virtual void evolveEtaA();
73 virtual void evolveEtaB();
74
75 virtual bool etaConverged();
76
77 virtual void getVelScaleA(Vector3d& sc, const Vector3d& vel);
78 virtual void getVelScaleB(Vector3d& sc, int index);
79 virtual void getPosScale(const Vector3d& pos, const Vector3d& COM,
80 int index, Vector3d& sc);
81
82 virtual void calcVelScale();
83
84 virtual void scaleSimBox();
85 virtual RealType calcConservedQuantity();
86
87 virtual void loadEta();
88 virtual void saveEta();
89
90 Mat3x3d oldEta_;
91 Mat3x3d prevEta_;
92 Mat3x3d vScale_;
93 RealType surfaceTension_;
94 unsigned int axis_, axis1_, axis2_;
95 };
96} // namespace OpenMD
97
98#endif
Constant lateral surface tension integrator.
Definition NgammaT.hpp:64
One of the heavy-weight classes of OpenMD, SimInfo maintains objects and variables relating to the cu...
Definition SimInfo.hpp:93
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.