DispersionC6Parameters.cpp File Reference

#include "DispersionC6Parameters.h"
#include "../AtomTypesHolder.h"
#include "../SFAM/SfamParameters.h"
#include <Utils/Dftd3/Dftd3.h>
#include <Utils/Geometry/AtomCollection.h>

Include dependency graph for DispersionC6Parameters.cpp:

Functions
void	Scine::MolecularMechanics::DispersionC6Parameters::fillC6MatrixForCurrentStructure (SfamParameters &parameters, const Utils::AtomCollection &structure, const AtomTypesHolder &atomTypes)
	Fills the C6 parameter matrix in the MM parameters with values calculated for the current structure. More...

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.