#include "QmmmCalculator.h"
#include "InteractionTermEliminator.h"
#include "QmmmCalculatorSettings.h"
#include "QmmmGradientsEvaluator.h"
#include "QmmmHelpers.h"
#include "QmmmHessianEvaluator.h"
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Swoose/MolecularMechanics/MolecularMechanicsCalculator.h>
#include <Utils/ExternalQC/Orca/OrcaCalculatorSettings.h>
#include <Utils/GeometryOptimization/CoordinateSystem.h>
#include <Utils/GeometryOptimization/GeometryOptimizer.h>
#include <Utils/Optimizer/GradientBased/Bfgs.h>
#include <Utils/UniversalSettings/OptimizationSettingsNames.h>
#include <iomanip>

Include dependency graph for QmmmCalculator.cpp:

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.