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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 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...
 
def __getstate__
 
def __setstate__
 

Public Attributes

 this
 
- Public Attributes inherited from Integrator
 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
temperaturethe temperature of the heat bath (in Kelvin)
frictionCoeffthe friction coefficient which couples the system to the heat bath (in inverse picoseconds)
stepSizethe 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
coeffthe 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().

def setTemperature (   self,
  args 
)

setTemperature(LangevinIntegrator self, double temp)

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

Parameters
tempthe temperature of the heat bath, measured in Kelvin

References simtk.openmm.openmm.stripUnits().

def step (   self,
  args 
)

step(LangevinIntegrator self, int steps)

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

Parameters
stepsthe number of time steps to take

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

this

Referenced by System.__init__().


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