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MAWInteractionType.hpp
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/*
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* 1. Redistributions of source code must retain the above copyright notice,
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* this list of conditions and the following disclaimer.
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* this list of conditions and the following disclaimer in the documentation
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* POSSIBILITY OF SUCH DAMAGE.
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
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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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*
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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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#ifndef TYPES_MAWINTERACTIONTYPE_HPP
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#define TYPES_MAWINTERACTIONTYPE_HPP
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#include "
types/NonBondedInteractionType.hpp
"
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namespace
OpenMD
{
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/**
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* @class MAWInteractionType
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*
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* MAWInteractionType (Metal-Angular-Water) is one of the basic
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* Metal-to-NonMetal interaction types.
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*
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* \f[ V = D_e * \exp(-a(r-r_e)) * (\exp(-a(r-r_e)) - 2) *
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(1 + ca1*(1-\sqrt(3)*\cos(\theta))^2 +
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cb1*3*(\sin(\theta)*\cos(\phi))^2) \f]
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* The spherical coordinates are defined in the body-fixed frame
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* of a rigid-body water molecule (HO bonds are on the Y-Z plane)
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* and the dipole vector of the water molecule points along the
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* Z-axis. A metal atom's position is uniquely defined by a set
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* of spherical polar coordinates \f$(r, \theta, \phi)\f$ in the
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* body-fixed frame of each water molecule.
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*/
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class
MAWInteractionType
:
public
NonBondedInteractionType
{
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public
:
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MAWInteractionType
(RealType myD0, RealType myBeta0, RealType myR0,
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RealType myCa1, RealType myCb1) {
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D_e = myD0;
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beta = myBeta0;
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r_e = myR0;
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ca1 = myCa1;
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cb1 = myCb1;
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setMAW();
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}
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RealType getD() {
return
D_e; }
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RealType getBeta() {
return
beta; }
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RealType getR() {
return
r_e; }
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RealType getCA1() {
return
ca1; }
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RealType getCB1() {
return
cb1; }
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private
:
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RealType D_e;
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RealType beta;
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RealType r_e;
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RealType ca1;
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RealType cb1;
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};
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}
// namespace OpenMD
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#endif
NonBondedInteractionType.hpp
OpenMD::MAWInteractionType
MAWInteractionType (Metal-Angular-Water) is one of the basic Metal-to-NonMetal interaction types.
Definition
MAWInteractionType.hpp:70
OpenMD::NonBondedInteractionType
NonBondedInteractionType class is responsible for keeping track of static (unchanging) parameters for...
Definition
NonBondedInteractionType.hpp:82
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
types
MAWInteractionType.hpp
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