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Molecular Dynamics in the Open
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AmberImproperTorsionType.hpp
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* research, please cite the appropriate papers when you publish your
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* work. Good starting points are:
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
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* [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
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* [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
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* [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
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* [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
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* [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
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*/
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/**
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* @file AmberImproperTorsionType.hpp
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* @version 1.0
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*/
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#ifndef TYPES_AMBERIMPROPERTORSIONTYPE_HPP
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#define TYPES_AMBERIMPROPERTORSIONTYPE_HPP
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#include "
types/PolynomialInversionType.hpp
"
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namespace
OpenMD
{
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/**
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* @class AmberImproperTorsionType AmberImproperTorsionType.hpp
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* "types/AmberImproperTorsionType.hpp"
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*
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* This impropertorsion potential has the form:
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*
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* \f[ V_\mathrm{imptors} = 0.5*v2*(1-\cos(2*(\phi-\phi_0))) \f]
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*
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* although the parameter \f$\phi_0\f$ is usually assumed to be 0.
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*/
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class
AmberImproperTorsionType
:
public
PolynomialInversionType
{
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public
:
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AmberImproperTorsionType
(RealType v2) :
PolynomialInversionType
(), v2_(v2) {
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// convert AmberImproper Torsion Type to Polynomial Inversion type
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RealType c0 = v2;
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RealType c2 = -v2;
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setCoefficient(0, c0);
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setCoefficient(2, c2);
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}
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friend
std::ostream& operator<<(std::ostream& os,
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AmberImproperTorsionType
& ott);
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private
:
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RealType v2_;
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};
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std::ostream& operator<<(std::ostream& os,
AmberImproperTorsionType
& ott) {
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os <<
"This AmberImproperTorsionType has below form:"
<< std::endl;
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os << ott.v2_ <<
"/2*(1-cos(2*(phi-phi0)))"
<< std::endl;
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return
os;
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}
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}
// namespace OpenMD
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#endif
// TYPES_OPLSTORSIONTYPE_HPP
PolynomialInversionType.hpp
OpenMD::AmberImproperTorsionType
"types/AmberImproperTorsionType.hpp"
Definition
AmberImproperTorsionType.hpp:67
OpenMD::PolynomialInversionType
"types/PolynomialInversionType.hpp"
Definition
PolynomialInversionType.hpp:65
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
types
AmberImproperTorsionType.hpp
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