LangevinIntegrator Class Reference

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

Inheritance diagram for LangevinIntegrator:

Public Member Functions
def	getTemperature
	getTemperature(LangevinIntegrator self) -> double
def	setTemperature
	setTemperature(LangevinIntegrator self, double temp)
def	getFriction
	getFriction(LangevinIntegrator self) -> double
def	setFriction
	setFriction(LangevinIntegrator self, double coeff)
def	getRandomNumberSeed
	getRandomNumberSeed(LangevinIntegrator self) -> int
def	setRandomNumberSeed
	setRandomNumberSeed(LangevinIntegrator self, int seed)
def	step
	step(LangevinIntegrator self, int steps)
def	__init__
	init(OpenMM::LangevinIntegrator self, double temperature, double frictionCoeff, double stepSize) -> LangevinIntegrator init(OpenMM::LangevinIntegrator self, LangevinIntegrator other) -> LangevinIntegrator
def	__del__
	del(OpenMM::LangevinIntegrator 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 Langevin dynamics.

Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

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

Create a LangevinIntegrator.

Parameters

temperature	the temperature of the heat bath (in Kelvin)
frictionCoeff	the friction coefficient which couples the system to the heat bath (in inverse picoseconds)
stepSize	the step size with which to integrator the system (in picoseconds)

def __del__

(

self

)

del(OpenMM::LangevinIntegrator self)

Member Function Documentation

def getFriction

(

self

)

getFriction(LangevinIntegrator 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(LangevinIntegrator self) -> int

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

def getTemperature

(

self

)

getTemperature(LangevinIntegrator self) -> double

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

def setFriction	(		self,
			args
	)

setFriction(LangevinIntegrator 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(LangevinIntegrator 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(LangevinIntegrator 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(LangevinIntegrator 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