#include <MMFF94ElectrostaticInteractionParameterizer.hpp>
◆ SharedPointer
◆ MMFF94ElectrostaticInteractionParameterizer() [1/2]
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::MMFF94ElectrostaticInteractionParameterizer |
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◆ MMFF94ElectrostaticInteractionParameterizer() [2/2]
◆ setFilterFunction()
◆ setAtomChargeFunction()
void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setAtomChargeFunction |
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const MMFF94AtomChargeFunction & |
func | ) |
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◆ setTopologicalDistanceFunction()
◆ setDielectricConstant()
void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDielectricConstant |
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double |
de_const | ) |
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◆ setDistanceExponent()
void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDistanceExponent |
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double |
dist_expo | ) |
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◆ parameterize()
◆ DEF_DISTANCE_EXPONENT
constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DEF_DISTANCE_EXPONENT = 1.0 |
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staticconstexpr |
◆ DEF_DIELECTRIC_CONSTANT
constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DEF_DIELECTRIC_CONSTANT = 1.0 |
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staticconstexpr |
◆ DIELECTRIC_CONSTANT_WATER
constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DIELECTRIC_CONSTANT_WATER = 80.0 |
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staticconstexpr |
The documentation for this class was generated from the following file: