#include <settings.hh>

Public Member Functions
	Settings ()

Data Fields
bool	add_bonds

bool	add_angles

bool	add_dihedrals

bool	add_impropers

bool	add_cmaps

bool	add_exclusions

bool	add_nonbonded

bool	add_gbsa

bool	constrain_hbonds

bool	constrain_bonds

bool	rigid_water

bool	strict_interactions

bool	ideal_bond_length_constraints

bool	fix_heavy_atoms

bool	kill_electrostatics

bool	generate_disulfid_bonds

NonbondedMethod	nonbonded_method

Real	nonbonded_cutoff

bool	remove_cmm_motion

int	cmm_frequency

geom::Vec3	periodic_box_extents

Real	init_temperature

ForcefieldPtr	forcefield

TerminiExceptionsPtr	termini_exceptions

Platform	platform

PropertyMap	reference_properties

PropertyMap	cpu_properties

PropertyMap	opencl_properties

PropertyMap	cuda_properties

bool	add_thermostat

Real	thermostat_temperature

Real	thermostat_collision_frequency

bool	add_barostat

Real	barostat_temperature

Real	barostat_pressure

int	barostat_frequency

boost::shared_ptr< OpenMM::Integrator >	integrator

Real	solvent_dielectric

Real	solute_dielectric

Real	reaction_field_dielectric

bool	use_dispersion_correction

bool	keep_ff_specific_naming

String	openmm_plugin_directory

String	custom_plugin_directory

Detailed Description

Definition at line 95 of file settings.hh.

Constructor & Destructor Documentation

◆ Settings()

Settings ( )

inline

Definition at line 97 of file settings.hh.

Field Documentation

◆ add_angles

bool add_angles

Definition at line 159 of file settings.hh.

◆ add_barostat

bool add_barostat

Definition at line 196 of file settings.hh.

◆ add_bonds

bool add_bonds

Definition at line 158 of file settings.hh.

◆ add_cmaps

bool add_cmaps

Definition at line 162 of file settings.hh.

◆ add_dihedrals

bool add_dihedrals

Definition at line 160 of file settings.hh.

◆ add_exclusions

bool add_exclusions

Definition at line 163 of file settings.hh.

◆ add_gbsa

bool add_gbsa

Definition at line 165 of file settings.hh.

◆ add_impropers

bool add_impropers

Definition at line 161 of file settings.hh.

◆ add_nonbonded

bool add_nonbonded

Definition at line 164 of file settings.hh.

◆ add_thermostat

bool add_thermostat

Definition at line 193 of file settings.hh.

◆ barostat_frequency

int barostat_frequency

Definition at line 199 of file settings.hh.

◆ barostat_pressure

Real barostat_pressure

Definition at line 198 of file settings.hh.

◆ barostat_temperature

Real barostat_temperature

Definition at line 197 of file settings.hh.

◆ cmm_frequency

int cmm_frequency

Definition at line 180 of file settings.hh.

◆ constrain_bonds

bool constrain_bonds

Definition at line 167 of file settings.hh.

◆ constrain_hbonds

bool constrain_hbonds

Definition at line 166 of file settings.hh.

◆ cpu_properties

PropertyMap cpu_properties

Definition at line 190 of file settings.hh.

◆ cuda_properties

PropertyMap cuda_properties

Definition at line 192 of file settings.hh.

◆ custom_plugin_directory

String custom_plugin_directory

Definition at line 207 of file settings.hh.

◆ fix_heavy_atoms

bool fix_heavy_atoms

Definition at line 171 of file settings.hh.

◆ forcefield

ForcefieldPtr forcefield

Definition at line 186 of file settings.hh.

◆ generate_disulfid_bonds

bool generate_disulfid_bonds

Definition at line 175 of file settings.hh.

◆ ideal_bond_length_constraints

bool ideal_bond_length_constraints

Definition at line 170 of file settings.hh.

◆ init_temperature

Real init_temperature

Definition at line 185 of file settings.hh.

◆ integrator

boost::shared_ptr<OpenMM::Integrator> integrator

Definition at line 200 of file settings.hh.

◆ keep_ff_specific_naming

bool keep_ff_specific_naming

Definition at line 205 of file settings.hh.

◆ kill_electrostatics

bool kill_electrostatics

Definition at line 173 of file settings.hh.

◆ nonbonded_cutoff

Real nonbonded_cutoff

Definition at line 178 of file settings.hh.

◆ nonbonded_method

NonbondedMethod nonbonded_method

Definition at line 177 of file settings.hh.

◆ opencl_properties

PropertyMap opencl_properties

Definition at line 191 of file settings.hh.

◆ openmm_plugin_directory

String openmm_plugin_directory

Definition at line 206 of file settings.hh.

◆ periodic_box_extents

geom::Vec3 periodic_box_extents

Definition at line 182 of file settings.hh.

◆ platform

Platform platform

Definition at line 188 of file settings.hh.

◆ reaction_field_dielectric

Real reaction_field_dielectric

Definition at line 203 of file settings.hh.

◆ reference_properties

PropertyMap reference_properties

Definition at line 189 of file settings.hh.

◆ remove_cmm_motion

bool remove_cmm_motion

Definition at line 179 of file settings.hh.

◆ rigid_water

bool rigid_water

Definition at line 168 of file settings.hh.

◆ solute_dielectric

Real solute_dielectric

Definition at line 202 of file settings.hh.

◆ solvent_dielectric

Real solvent_dielectric

Definition at line 201 of file settings.hh.

◆ strict_interactions

bool strict_interactions

Definition at line 169 of file settings.hh.

◆ termini_exceptions

TerminiExceptionsPtr termini_exceptions

Definition at line 187 of file settings.hh.

◆ thermostat_collision_frequency

Real thermostat_collision_frequency

Definition at line 195 of file settings.hh.

◆ thermostat_temperature

Real thermostat_temperature

Definition at line 194 of file settings.hh.

◆ use_dispersion_correction

bool use_dispersion_correction

Definition at line 204 of file settings.hh.

The documentation for this struct was generated from the following file:

build-2.9.0-doc/stage/include/ost/mol/mm/settings.hh

Public Member Functions

Data Fields