Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::Qmmm::InteractionTermEliminator Class Reference

This class handles the elimination of MM interaction terms, which are already covered by the QM calculation in QM/MM. More...

#include <InteractionTermEliminator.h>

Collaboration diagram for Scine::Qmmm::InteractionTermEliminator:
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Public Member Functions

 InteractionTermEliminator (const std::vector< int > &listOfQmAtoms, std::shared_ptr< MolecularMechanics::MolecularMechanicsCalculator > calculator)
 Constructor.
 
void eliminateInteractionTerms (bool electrostaticEmbedding, bool eliminateEnvironmentOnlyTerms=false)
 Eliminates the interactions terms in an MM calculator for QM/MM, which are already covered by the QM calculation. More...
 
void reset ()
 Enables all of the interactions terms (reverting elimination and therefore resetting the state of the MM).
 

Detailed Description

This class handles the elimination of MM interaction terms, which are already covered by the QM calculation in QM/MM.

Member Function Documentation

void Scine::Qmmm::InteractionTermEliminator::eliminateInteractionTerms ( bool  electrostaticEmbedding,
bool  eliminateEnvironmentOnlyTerms = false 
)

Eliminates the interactions terms in an MM calculator for QM/MM, which are already covered by the QM calculation.

Parameters
electrostaticEmbeddingWhether electrostatic embedding is switched on in the QM/MM calculator.
eliminateEnvironmentOnlyTermsWhether the terms that are only located within the environment shall be eliminated.
The documentation for this class was generated from the following files: