AndersenThermostat Class Reference

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

Inheritance diagram for AndersenThermostat:

List of all members.

Public Member Functions
def	Temperature
	Temperature() -> std::string const &.
def	CollisionFrequency
	CollisionFrequency() -> std::string const &.
def	getDefaultTemperature
	getDefaultTemperature(self) -> double
def	setDefaultTemperature
	Set the default temperature of the heat bath.
def	getDefaultCollisionFrequency
	getDefaultCollisionFrequency(self) -> double
def	setDefaultCollisionFrequency
	Set the default collision frequency.
def	getRandomNumberSeed
	getRandomNumberSeed(self) -> int
def	setRandomNumberSeed
	Set the random number seed.
def	usesPeriodicBoundaryConditions
	usesPeriodicBoundaryConditions(self) -> bool
def	__init__
	__init__(self, defaultTemperature, defaultCollisionFrequency) -> AndersenThermostat __init__(self, other) -> AndersenThermostat
Public Attributes
	this
Static Public Attributes
tuple	Temperature = staticmethod(Temperature)
tuple	CollisionFrequency = staticmethod(CollisionFrequency)

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Detailed Description

This class uses the Andersen method to maintain constant temperature.

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Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

__init__(self, defaultTemperature, defaultCollisionFrequency) -> AndersenThermostat __init__(self, other) -> AndersenThermostat

Create an AndersenThermostat.

Parameters:

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

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Member Function Documentation

def CollisionFrequency

(

)

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

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

def getDefaultCollisionFrequency

(

self

)

getDefaultCollisionFrequency(self) -> double

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

Returns:

(double) the default collision frequency, measured in 1/ps.

def getDefaultTemperature

(

self

)

getDefaultTemperature(self) -> double

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

Returns:

(double) the default temperature of the heat bath, measured in Kelvin.

def getRandomNumberSeed

(

self

)

getRandomNumberSeed(self) -> int

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

def setDefaultCollisionFrequency	(		self,
			frequency
	)

Set the default collision frequency.

This will affect any new Contexts you create, but not ones that already exist.

Parameters:

frequency

(double) the default collision frequency (in 1/ps)

def setDefaultTemperature	(		self,
			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

(double) the default temperature of the heat bath (in Kelvin)

def setRandomNumberSeed	(		self,
			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.

def Temperature

(

)

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

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

def usesPeriodicBoundaryConditions

(

self

)

usesPeriodicBoundaryConditions(self) -> bool

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

Returns:

(bool) true if force uses PBC and false otherwise

Reimplemented from Force.

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Member Data Documentation

tuple CollisionFrequency = staticmethod(CollisionFrequency) [static]

tuple Temperature = staticmethod(Temperature) [static]

this

Reimplemented from Force.

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

• openmm.py