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 92 of file settings.hh.


Constructor & Destructor Documentation

Settings (  )  [inline]

Definition at line 94 of file settings.hh.


Field Documentation

bool add_angles

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bool add_bonds

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bool add_cmaps

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bool add_gbsa

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boost::shared_ptr<OpenMM::Integrator> integrator

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