protocols::md Namespace Reference

Classes
class	CartesianMD
class	CartesianMDCreator
struct	MDscheduleData
class	MDBase
struct	Constraint
class	Rattle
class	Thermostat

Typedefs
typedef utility::pointer::shared_ptr< CartesianMD >	CartesianMDOP
typedef utility::pointer::shared_ptr< CartesianMD const >	CartesianMDCOP

Functions
static basic::Tracer	TR ("protocols.md.Cartesian")
static basic::Tracer	TR ("protocols.md")
static const core::Real	Boltzmann (0.83143435)
static const core::Real	GasConst (1.9872065e-3)
static const core::Real	MDForceFactor (418.4)
static const core::Real	MaxAccel (3e4)
static const core::Real	MaxVel (10.0)

Typedef Documentation

CartesianMDCOP

typedef utility::pointer::shared_ptr< CartesianMD const > protocols::md::CartesianMDCOP

CartesianMDOP

typedef utility::pointer::shared_ptr< CartesianMD > protocols::md::CartesianMDOP

Function Documentation

Boltzmann()

static const core::Real protocols::md::Boltzmann ( 0.  83143435 )

static

Referenced by protocols::simple_moves::PeriodicBoxMover::check_virial_pressure(), protocols::md::Thermostat::get_temperature(), protocols::md::CartesianMD::initialize_velocity(), protocols::md::Thermostat::rescale(), and protocols::md::Thermostat::Thermostat().

GasConst()

static const core::Real protocols::md::GasConst ( 1.9872065e-  3 )

static

Referenced by protocols::md::CartesianMD::do_MD().

MaxAccel()

static const core::Real protocols::md::MaxAccel ( 3e4  )

static

MaxVel()

static const core::Real protocols::md::MaxVel ( 10.  0 )

static

MDForceFactor()

static const core::Real protocols::md::MDForceFactor ( 418.  4 )

static

Referenced by protocols::md::CartesianMD::VelocityVerlet_Integrator().

TR() [1/2]

static basic::Tracer protocols::md::TR ( "protocols.md"  )

static

TR() [2/2]

static basic::Tracer protocols::md::TR ( "protocols.md.Cartesian"  )

static

Referenced by protocols::md::CartesianMD::apply(), protocols::md::CartesianMD::cst_on_pose_dynamic(), protocols::md::CartesianMD::cst_on_pose_simple(), protocols::md::CartesianMD::do_MD(), protocols::md::CartesianMD::do_minimize(), protocols::md::CartesianMD::initialize_velocity(), protocols::md::MDBase::parse_schfile(), protocols::md::CartesianMD::report_MD(), protocols::md::CartesianMD::update_restraint(), and protocols::md::CartesianMD::use_rattle().