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DrudeLangevinIntegrator Class Reference

This Integrator simulates systems that include Drude particles. More...

+ Inheritance diagram for DrudeLangevinIntegrator:

Public Member Functions

def getTemperature
 getTemperature(DrudeLangevinIntegrator self) -> double More...
 
def setTemperature
 setTemperature(DrudeLangevinIntegrator self, double temp) More...
 
def getFriction
 getFriction(DrudeLangevinIntegrator self) -> double More...
 
def setFriction
 setFriction(DrudeLangevinIntegrator self, double coeff) More...
 
def getDrudeTemperature
 getDrudeTemperature(DrudeLangevinIntegrator self) -> double More...
 
def setDrudeTemperature
 setDrudeTemperature(DrudeLangevinIntegrator self, double temp) More...
 
def getDrudeFriction
 getDrudeFriction(DrudeLangevinIntegrator self) -> double More...
 
def setDrudeFriction
 setDrudeFriction(DrudeLangevinIntegrator self, double coeff) More...
 
def getRandomNumberSeed
 getRandomNumberSeed(DrudeLangevinIntegrator self) -> int More...
 
def setRandomNumberSeed
 setRandomNumberSeed(DrudeLangevinIntegrator self, int seed) More...
 
def step
 step(DrudeLangevinIntegrator self, int steps) More...
 
def __init__
 init(OpenMM::DrudeLangevinIntegrator self, double temperature, double frictionCoeff, double drudeTemperature, double drudeFrictionCoeff, double stepSize) -> DrudeLangevinIntegrator init(OpenMM::DrudeLangevinIntegrator self, DrudeLangevinIntegrator other) -> DrudeLangevinIntegrator More...
 
def __del__
 del(OpenMM::DrudeLangevinIntegrator 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 Integrator simulates systems that include Drude particles.

It applies two different Langevin thermostats to different parts of the system. The first is applied to ordinary particles (ones that are not part of a Drude particle pair), as well as to the center of mass of each Drude particle pair. A second thermostat, typically with a much lower temperature, is applied to the relative internal displacement of each pair.

This Integrator requires the System to include a DrudeForce, which it uses to identify the Drude particles.

Constructor & Destructor Documentation

def __init__ (   self,
  args 
)

init(OpenMM::DrudeLangevinIntegrator self, double temperature, double frictionCoeff, double drudeTemperature, double drudeFrictionCoeff, double stepSize) -> DrudeLangevinIntegrator init(OpenMM::DrudeLangevinIntegrator self, DrudeLangevinIntegrator other) -> DrudeLangevinIntegrator

Create a DrudeLangevinIntegrator.

Parameters
temperaturethe temperature of the main heat bath (in Kelvin)
frictionCoeffthe friction coefficient which couples the system to the main heat bath (in inverse picoseconds)
drudeTemperaturethe temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin)
drudeFrictionCoeffthe friction coefficient which couples the system to the heat bath applied to internal coordinates of Drude particles (in inverse picoseconds)
stepSizethe step size with which to integrator the system (in picoseconds)

References simtk.openmm.openmm.stripUnits().

def __del__ (   self)

del(OpenMM::DrudeLangevinIntegrator self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def getDrudeFriction (   self)

getDrudeFriction(DrudeLangevinIntegrator self) -> double

Get the friction coefficient which determines how strongly the internal coordinates of Drude particles are coupled to the heat bath (in inverse ps).

References simtk.openmm.openmm.stripUnits().

def getDrudeTemperature (   self)

getDrudeTemperature(DrudeLangevinIntegrator self) -> double

Get the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).

References simtk.openmm.openmm.stripUnits().

def getFriction (   self)

getFriction(DrudeLangevinIntegrator self) -> double

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

References simtk.openmm.openmm.stripUnits().

def getRandomNumberSeed (   self)

getRandomNumberSeed(DrudeLangevinIntegrator self) -> int

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

References simtk.openmm.openmm.stripUnits().

def getTemperature (   self)

getTemperature(DrudeLangevinIntegrator self) -> double

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

References simtk.openmm.openmm.stripUnits().

def setDrudeFriction (   self,
  args 
)

setDrudeFriction(DrudeLangevinIntegrator self, double coeff)

Set the friction coefficient which determines how strongly the internal coordinates of Drude particles are coupled to the heat bath (in inverse ps).

Parameters
coeffthe friction coefficient, measured in 1/ps

References simtk.openmm.openmm.stripUnits().

def setDrudeTemperature (   self,
  args 
)

setDrudeTemperature(DrudeLangevinIntegrator self, double temp)

Set the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).

Parameters
tempthe temperature of the heat bath, measured in Kelvin

References simtk.openmm.openmm.stripUnits().

def setFriction (   self,
  args 
)

setFriction(DrudeLangevinIntegrator self, double coeff)

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

Parameters
coeffthe friction coefficient, measured in 1/ps

References simtk.openmm.openmm.stripUnits().

def setRandomNumberSeed (   self,
  args 
)

setRandomNumberSeed(DrudeLangevinIntegrator 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(DrudeLangevinIntegrator self, double temp)

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

Parameters
tempthe temperature of the heat bath, measured in Kelvin

References simtk.openmm.openmm.stripUnits().

def step (   self,
  args 
)

step(DrudeLangevinIntegrator 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: