AndersenThermostat Class Reference

This class uses the Andersen method to maintain constant temperature. More...

Inheritance diagram for AndersenThermostat:

Public Member Functions
def	Temperature
	Temperature() -> std::string const &. More...
def	CollisionFrequency
	CollisionFrequency() -> std::string const &. More...
def	getDefaultTemperature
	getDefaultTemperature(AndersenThermostat self) -> double More...
def	setDefaultTemperature
	setDefaultTemperature(AndersenThermostat self, double temperature) More...
def	getDefaultCollisionFrequency
	getDefaultCollisionFrequency(AndersenThermostat self) -> double More...
def	setDefaultCollisionFrequency
	setDefaultCollisionFrequency(AndersenThermostat self, double frequency) More...
def	getRandomNumberSeed
	getRandomNumberSeed(AndersenThermostat self) -> int More...
def	setRandomNumberSeed
	setRandomNumberSeed(AndersenThermostat self, int seed) More...
def	usesPeriodicBoundaryConditions
	usesPeriodicBoundaryConditions(AndersenThermostat self) -> bool More...
def	__init__
	init(OpenMM::AndersenThermostat self, double defaultTemperature, double defaultCollisionFrequency) -> AndersenThermostat init(OpenMM::AndersenThermostat self, AndersenThermostat other) -> AndersenThermostat More...
def	__del__
	del(OpenMM::AndersenThermostat self) More...
Public Member Functions inherited from Force
def	__init__
def	__del__
	del(OpenMM::Force self) More...
def	getForceGroup
	getForceGroup(Force self) -> int More...
def	setForceGroup
	setForceGroup(Force self, int group) More...
def	usesPeriodicBoundaryConditions
	usesPeriodicBoundaryConditions(Force self) -> bool More...
def	__copy__
def	__deepcopy__

Public Attributes
	this

Detailed Description

This class uses the Andersen method to maintain constant temperature.

Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

init(OpenMM::AndersenThermostat self, double defaultTemperature, double defaultCollisionFrequency) -> AndersenThermostat init(OpenMM::AndersenThermostat self, AndersenThermostat other) -> AndersenThermostat

Create an AndersenThermostat.

Parameters

defaultTemperature	the default temperature of the heat bath (in Kelvin)
defaultCollisionFrequency	the default collision frequency (in 1/ps)

References simtk.openmm.openmm.stripUnits().

def __del__

(

self

)

del(OpenMM::AndersenThermostat self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def CollisionFrequency

(

args

)

CollisionFrequency() -> std::string const &.

This is the name of the parameter which store the current collision frequency (in 1/ps).

References simtk.openmm.openmm.stripUnits().

def getDefaultCollisionFrequency	(		self,
			args
	)

getDefaultCollisionFrequency(AndersenThermostat self) -> double

Get the default collision frequency (in 1/ps).

References simtk.openmm.openmm.stripUnits().

def getDefaultTemperature	(		self,
			args
	)

getDefaultTemperature(AndersenThermostat self) -> double

Get the default temperature of the heat bath (in Kelvin).

References simtk.openmm.openmm.stripUnits().

def getRandomNumberSeed	(		self,
			args
	)

getRandomNumberSeed(AndersenThermostat self) -> int

Get the random number seed. See setRandomNumberSeed() for details.

References simtk.openmm.openmm.stripUnits().

def setDefaultCollisionFrequency	(		self,
			args
	)

setDefaultCollisionFrequency(AndersenThermostat self, double frequency)

Set the default collision frequency. This will affect any new Contexts you create, but not ones that already exist.

Parameters

frequency

the default collision frequency (in 1/ps)

References simtk.openmm.openmm.stripUnits().

def setDefaultTemperature	(		self,
			args
	)

setDefaultTemperature(AndersenThermostat self, double temperature)

Set the default temperature of the heat bath. This will affect any new Contexts you create, but not ones that already exist.

Parameters

temperature

the default temperature of the heat bath (in Kelvin)

References simtk.openmm.openmm.stripUnits().

def setRandomNumberSeed	(		self,
			args
	)

setRandomNumberSeed(AndersenThermostat self, int seed)

Set the random number seed. The precise meaning of this parameter is undefined, and is left up to each Platform to interpret in an appropriate way. It is guaranteed that if two simulations are run with different random number seeds, the sequence of collisions will be different. On the other hand, no guarantees are made about the behavior of simulations that use the same seed. In particular, Platforms are permitted to use non-deterministic algorithms which produce different results on successive runs, even if those runs were initialized identically.

If seed is set to 0 (which is the default value assigned), a unique seed is chosen when a Context is created from this Force. This is done to ensure that each Context receives unique random seeds without you needing to set them explicitly.

References simtk.openmm.openmm.stripUnits().

def Temperature

(

args

)

Temperature() -> std::string const &.

This is the name of the parameter which stores the current temperature of the heat bath (in Kelvin).

References simtk.openmm.openmm.stripUnits().

def usesPeriodicBoundaryConditions	(		self,
			args
	)

usesPeriodicBoundaryConditions(AndersenThermostat self) -> bool

Returns whether or not this force makes use of periodic boundary conditions.

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

this

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

• openmm.py