File MolecularDynamicsSettings.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

class MolecularDynamicsSettings : public Scine::Utils::Settings

#include <MolecularDynamicsSettings.h>

Settings for Molecular Dynamics simulations.

Public Functions

void addTimeStep(Utils::UniversalSettings::DescriptorCollection &settings)

void addIntegrationAlgorithm(Utils::UniversalSettings::DescriptorCollection &settings)

void addTemperatureSettings(Utils::UniversalSettings::DescriptorCollection &settings)

void addNumberMDSteps(Utils::UniversalSettings::DescriptorCollection &settings)

void addRecordFrequency(Utils::UniversalSettings::DescriptorCollection &settings)

void addMomentumRemovalFrequencies(Utils::UniversalSettings::DescriptorCollection &settings)

void addSaveVelocitiesOption(Utils::UniversalSettings::DescriptorCollection &settings)

MolecularDynamicsSettings()

Constructor that populates the MolecularDynamicsSettings.

namespace OptionNames

Variables

constexpr const char *leapFrogOption = "leap_frog"

constexpr const char *eulerOption = "euler"

constexpr const char *velocityVerletOption = "velocity_verlet"

namespace SettingsNames

Variables

constexpr const char *timeStepInFemtoseconds = "MD_time_step"

constexpr const char *integrationAlgorithm = "MD_integration_scheme"

constexpr const char *temperatureBath = "temperature_bath"

constexpr const char *targetTemperature = "target_temperature"

constexpr const char *relaxationTimeFactor = "relaxation_time_factor"

constexpr const char *numberOfMDSteps = "number_MD_steps"

constexpr const char *recordFrequency = "record_frequency"

constexpr const char *linearMomentumRemovalFrequency = "linear_momentum_removal_frequency"

constexpr const char *angularMomentumRemovalFrequency = "angular_momentum_removal_frequency"

constexpr const char *saveVelocities = "save_velocities"