LangevinIntegrator Class Reference

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

Inheritance diagram for LangevinIntegrator:

List of all members.

Public Member Functions
def	getTemperature
	getTemperature(self) -> double
def	setTemperature
	Set the temperature of the heat bath (in Kelvin).
def	getFriction
	getFriction(self) -> double
def	setFriction
	Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
def	getRandomNumberSeed
	getRandomNumberSeed(self) -> int
def	setRandomNumberSeed
	Set the random number seed.
def	step
	Advance a simulation through time by taking a series of time steps.
def	__init__
	__init__(self, temperature, frictionCoeff, stepSize) -> LangevinIntegrator __init__(self, other) -> LangevinIntegrator
Public Attributes
	this

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Detailed Description

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

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Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

__init__(self, temperature, frictionCoeff, stepSize) -> LangevinIntegrator __init__(self, other) -> LangevinIntegrator

Create a LangevinIntegrator.

Parameters:

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

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Member Function Documentation

def getFriction

(

self

)

getFriction(self) -> double

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

Returns:

(double) the friction coefficient, measured in 1/ps

def getRandomNumberSeed

(

self

)

getRandomNumberSeed(self) -> int

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

def getTemperature

(

self

)

getTemperature(self) -> double

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

Returns:

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

def setFriction	(		self,
			coeff
	)

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

Parameters:

coeff

(double) the friction coefficient, measured in 1/ps

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 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.

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 setTemperature	(		self,
			temp
	)

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

Parameters:

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

def step	(		self,
			steps
	)

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

Parameters:

steps

(int) the number of time steps to take

Reimplemented from Integrator.

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Member Data Documentation

this

Reimplemented from Integrator.

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

• openmm.py