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 More...

def	setTemperature
	setTemperature(LangevinIntegrator self, double temp) More...

def	getFriction
	getFriction(LangevinIntegrator self) -> double More...

def	setFriction
	setFriction(LangevinIntegrator self, double coeff) More...

def	getRandomNumberSeed
	getRandomNumberSeed(LangevinIntegrator self) -> int More...

def	setRandomNumberSeed
	setRandomNumberSeed(LangevinIntegrator self, int seed) More...

def	step
	step(LangevinIntegrator self, int steps) More...

def	__init__
	init(OpenMM::LangevinIntegrator self, double temperature, double frictionCoeff, double stepSize) -> LangevinIntegrator init(OpenMM::LangevinIntegrator self, LangevinIntegrator other) -> LangevinIntegrator More...

def	__del__
	del(OpenMM::LangevinIntegrator self) More...

Public Member Functions inherited from Integrator
def	__init__

def	__del__
	del(OpenMM::Integrator self) More...

def	getStepSize
	getStepSize(Integrator self) -> double More...

def	setStepSize
	setStepSize(Integrator self, double size) More...

def	getConstraintTolerance
	getConstraintTolerance(Integrator self) -> double More...

def	setConstraintTolerance
	setConstraintTolerance(Integrator self, double tol) More...

def	step
	step(Integrator self, int steps) More...

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)

References simtk.openmm.openmm.stripUnits().

def __del__ ( self )

del(OpenMM::LangevinIntegrator self)

References simtk.openmm.openmm.stripUnits().

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).

References simtk.openmm.openmm.stripUnits().

def getRandomNumberSeed ( self )

getRandomNumberSeed(LangevinIntegrator self) -> int

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

References simtk.openmm.openmm.stripUnits().

def getTemperature ( self )

getTemperature(LangevinIntegrator self) -> double

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

References simtk.openmm.openmm.stripUnits().

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

References simtk.openmm.openmm.stripUnits().

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.

References simtk.openmm.openmm.stripUnits().