Settings Struct Reference

#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 ( )

inline

Definition at line 97 of file settings.hh.

Field Documentation

bool add_angles

Definition at line 159 of file settings.hh.

bool add_barostat

Definition at line 196 of file settings.hh.

bool add_bonds

Definition at line 158 of file settings.hh.

bool add_cmaps

Definition at line 162 of file settings.hh.

bool add_dihedrals

Definition at line 160 of file settings.hh.

bool add_exclusions

Definition at line 163 of file settings.hh.

bool add_gbsa

Definition at line 165 of file settings.hh.

bool add_impropers

Definition at line 161 of file settings.hh.

bool add_nonbonded

Definition at line 164 of file settings.hh.

bool add_thermostat

Definition at line 193 of file settings.hh.

int barostat_frequency

Definition at line 199 of file settings.hh.

Real barostat_pressure

Definition at line 198 of file settings.hh.

Real barostat_temperature

Definition at line 197 of file settings.hh.

int cmm_frequency

Definition at line 180 of file settings.hh.

bool constrain_bonds

Definition at line 167 of file settings.hh.

bool constrain_hbonds

Definition at line 166 of file settings.hh.

PropertyMap cpu_properties

Definition at line 190 of file settings.hh.

PropertyMap cuda_properties

Definition at line 192 of file settings.hh.

String custom_plugin_directory

Definition at line 207 of file settings.hh.

bool fix_heavy_atoms

Definition at line 171 of file settings.hh.

ForcefieldPtr forcefield

Definition at line 186 of file settings.hh.

bool generate_disulfid_bonds

Definition at line 175 of file settings.hh.

bool ideal_bond_length_constraints

Definition at line 170 of file settings.hh.

Real init_temperature

Definition at line 185 of file settings.hh.

boost::shared_ptr<OpenMM::Integrator> integrator

Definition at line 200 of file settings.hh.

bool keep_ff_specific_naming

Definition at line 205 of file settings.hh.

bool kill_electrostatics

Definition at line 173 of file settings.hh.

Real nonbonded_cutoff

Definition at line 178 of file settings.hh.

NonbondedMethod nonbonded_method

Definition at line 177 of file settings.hh.

PropertyMap opencl_properties

Definition at line 191 of file settings.hh.

String openmm_plugin_directory

Definition at line 206 of file settings.hh.

geom::Vec3 periodic_box_extents

Definition at line 182 of file settings.hh.

Platform platform

Definition at line 188 of file settings.hh.

Real reaction_field_dielectric

Definition at line 203 of file settings.hh.

PropertyMap reference_properties

Definition at line 189 of file settings.hh.

bool remove_cmm_motion

Definition at line 179 of file settings.hh.

bool rigid_water

Definition at line 168 of file settings.hh.

Real solute_dielectric

Definition at line 202 of file settings.hh.

Real solvent_dielectric

Definition at line 201 of file settings.hh.

bool strict_interactions

Definition at line 169 of file settings.hh.

TerminiExceptionsPtr termini_exceptions

Definition at line 187 of file settings.hh.

Real thermostat_collision_frequency

Definition at line 195 of file settings.hh.

Real thermostat_temperature

Definition at line 194 of file settings.hh.

bool use_dispersion_correction

Definition at line 204 of file settings.hh.

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

• stage/include/ost/mol/mm/settings.hh