BrownianIntegrator Class Reference

This is an Integrator which simulates a System using Brownian dynamics. More...

Inheritance diagram for BrownianIntegrator:

Public Member Functions
def	getTemperature
	getTemperature(BrownianIntegrator self) -> double
def	setTemperature
	setTemperature(BrownianIntegrator self, double temp)
def	getFriction
	getFriction(BrownianIntegrator self) -> double
def	setFriction
	setFriction(BrownianIntegrator self, double coeff)
def	getRandomNumberSeed
	getRandomNumberSeed(BrownianIntegrator self) -> int
def	setRandomNumberSeed
	setRandomNumberSeed(BrownianIntegrator self, int seed)
def	step
	step(BrownianIntegrator self, int steps)
def	__init__
	init(OpenMM::BrownianIntegrator self, double temperature, double frictionCoeff, double stepSize) -> BrownianIntegrator init(OpenMM::BrownianIntegrator self, BrownianIntegrator other) -> BrownianIntegrator
def	__del__
	del(OpenMM::BrownianIntegrator self)
Public Member Functions inherited from Integrator
def	__init__
def	__del__
	del(OpenMM::Integrator self)
def	getStepSize
	getStepSize(Integrator self) -> double
def	setStepSize
	setStepSize(Integrator self, double size)
def	getConstraintTolerance
	getConstraintTolerance(Integrator self) -> double
def	setConstraintTolerance
	setConstraintTolerance(Integrator self, double tol)
def	step
	step(Integrator self, int steps)

Public Attributes
	this

Detailed Description

This is an Integrator which simulates a System using Brownian dynamics.

Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

init(OpenMM::BrownianIntegrator self, double temperature, double frictionCoeff, double stepSize) -> BrownianIntegrator init(OpenMM::BrownianIntegrator self, BrownianIntegrator other) -> BrownianIntegrator

Create a BrownianIntegrator.

Parameters

temperature	the temperature of the heat bath (in Kelvin)
frictionCoeff	the friction coefficient which couples the system to the heat bath, measured in 1/ps
stepSize	the step size with which to integrator the system (in picoseconds)

def __del__

(

self

)

del(OpenMM::BrownianIntegrator self)

Member Function Documentation

def getFriction

(

self

)

getFriction(BrownianIntegrator self) -> double

Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).

def getRandomNumberSeed

(

self

)

getRandomNumberSeed(BrownianIntegrator self) -> int

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

def getTemperature

(

self

)

getTemperature(BrownianIntegrator self) -> double

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

def setFriction	(		self,
			args
	)

setFriction(BrownianIntegrator self, double coeff)

Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).

Parameters

coeff

the friction coefficient, measured in 1/ps

def setRandomNumberSeed	(		self,
			args
	)

setRandomNumberSeed(BrownianIntegrator 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 random forces 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.

def setTemperature	(		self,
			args
	)

setTemperature(BrownianIntegrator self, double temp)

Set the temperature of the heat bath (in Kelvin).

Parameters

temp	the temperature of the heat bath, measured in Kelvin.

def step	(		self,
			args
	)

step(BrownianIntegrator self, int steps)

Advance a simulation through time by taking a series of time steps.

Parameters

steps

the number of time steps to take

Member Data Documentation

this

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

• openmm.py