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Molecular Dynamics in the Open
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HarmonicBondType.hpp
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/*
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* Copyright (c) 2004-present, The University of Notre Dame. All rights
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* reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are met:
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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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*
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* 2. Redistributions in binary form must reproduce the above copyright notice,
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* this list of conditions and the following disclaimer in the documentation
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* and/or other materials provided with the distribution.
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*
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* 3. Neither the name of the copyright holder nor the names of its
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* contributors may be used to endorse or promote products derived from
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* this software without specific prior written permission.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
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* ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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* POSSIBILITY OF SUCH DAMAGE.
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*
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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_HARMONICBONDTYPE_HPP
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#define TYPES_HARMONICBONDTYPE_HPP
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#include "
types/BondType.hpp
"
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namespace
OpenMD
{
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/**
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* @class HarmonicBondType
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*
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* HarmonicBondType is the basic OpenMD bond type.
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* \f[ V = 0.5* k(r -r_0)^2 \f]
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*/
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class
HarmonicBondType
:
public
BondType
{
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public
:
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HarmonicBondType
(RealType myR0, RealType myK) :
BondType
(myR0) { k = myK; }
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void
setForceConstant(RealType myK) { k = myK; }
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RealType getForceConstant() {
return
k; }
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virtual
void
calcForce(RealType r, RealType& V, RealType& dVdr) {
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RealType dr;
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dr = r - r0;
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V = 0.5 * k * dr * dr;
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dVdr = k * dr;
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}
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private
:
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RealType k;
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};
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}
// namespace OpenMD
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#endif
BondType.hpp
OpenMD::BondType
BondType class is responsible for calculating the force and energy of the bond.
Definition
BondType.hpp:64
OpenMD::HarmonicBondType
HarmonicBondType is the basic OpenMD bond type.
Definition
HarmonicBondType.hpp:57
OpenMD
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.
Definition
ActionCorrFunc.cpp:60
types
HarmonicBondType.hpp
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