MonteCarloBarostat Class Reference

This class uses a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect of constant pressure. More...

Inheritance diagram for MonteCarloBarostat:

Public Member Functions
def	Pressure
	Pressure() -> std::string const &. More...
def	getDefaultPressure
	getDefaultPressure(MonteCarloBarostat self) -> double More...
def	setDefaultPressure
	setDefaultPressure(MonteCarloBarostat self, double pressure) More...
def	getFrequency
	getFrequency(MonteCarloBarostat self) -> int More...
def	setFrequency
	setFrequency(MonteCarloBarostat self, int freq) More...
def	getTemperature
	getTemperature(MonteCarloBarostat self) -> double More...
def	setTemperature
	setTemperature(MonteCarloBarostat self, double temp) More...
def	getRandomNumberSeed
	getRandomNumberSeed(MonteCarloBarostat self) -> int More...
def	setRandomNumberSeed
	setRandomNumberSeed(MonteCarloBarostat self, int seed) More...
def	__init__
	init(OpenMM::MonteCarloBarostat self, double defaultPressure, double temperature, int frequency=25) -> MonteCarloBarostat init(OpenMM::MonteCarloBarostat self, double defaultPressure, double temperature) -> MonteCarloBarostat init(OpenMM::MonteCarloBarostat self, MonteCarloBarostat other) -> MonteCarloBarostat More...
def	__del__
	del(OpenMM::MonteCarloBarostat self) More...
Public Member Functions inherited from Force
def	__init__
def	__del__
	del(OpenMM::Force self) More...
def	getForceGroup
	getForceGroup(Force self) -> int More...
def	setForceGroup
	setForceGroup(Force self, int group) More...
def	__copy__
def	__deepcopy__

Public Attributes
	this

Detailed Description

This class uses a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect of constant pressure.

This class assumes the simulation is also being run at constant temperature, and requires you to specify the system temperature (since it affects the acceptance probability for Monte Carlo moves). It does not actually perform temperature regulation, however. You must use another mechanism along with it to maintain the temperature, such as LangevinIntegrator or AndersenThermostat.

Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

init(OpenMM::MonteCarloBarostat self, double defaultPressure, double temperature, int frequency=25) -> MonteCarloBarostat init(OpenMM::MonteCarloBarostat self, double defaultPressure, double temperature) -> MonteCarloBarostat init(OpenMM::MonteCarloBarostat self, MonteCarloBarostat other) -> MonteCarloBarostat

Create a MonteCarloBarostat.

Parameters

defaultPressure	the default pressure acting on the system (in bar)
temperature	the temperature at which the system is being maintained (in Kelvin)
frequency	the frequency at which Monte Carlo pressure changes should be attempted (in time steps)

References simtk.openmm.openmm.stripUnits().

def __del__

(

self

)

del(OpenMM::MonteCarloBarostat self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def getDefaultPressure

(

self

)

getDefaultPressure(MonteCarloBarostat self) -> double

Get the default pressure acting on the system (in bar).

References simtk.openmm.openmm.stripUnits().

def getFrequency

(

self

)

getFrequency(MonteCarloBarostat self) -> int

Get the frequency (in time steps) at which Monte Carlo pressure changes should be attempted. If this is set to 0, the barostat is disabled.

References simtk.openmm.openmm.stripUnits().

def getRandomNumberSeed

(

self

)

getRandomNumberSeed(MonteCarloBarostat self) -> int

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

References simtk.openmm.openmm.stripUnits().

def getTemperature

(

self

)

getTemperature(MonteCarloBarostat self) -> double

Get the temperature at which the system is being maintained, measured in Kelvin.

References simtk.openmm.openmm.stripUnits().

def Pressure

(

)

Pressure() -> std::string const &.

This is the name of the parameter which stores the current pressure acting on the system (in bar).

References simtk.openmm.openmm.stripUnits().

def setDefaultPressure	(		self,
			args
	)

setDefaultPressure(MonteCarloBarostat self, double pressure)

Set the default pressure acting on the system. This will affect any new Contexts you create, but not ones that already exist.

Parameters

pressure

the default pressure acting on the system, measured in bar.

References simtk.openmm.openmm.stripUnits().

def setFrequency	(		self,
			args
	)

setFrequency(MonteCarloBarostat self, int freq)

Set the frequency (in time steps) at which Monte Carlo pressure changes should be attempted. If this is set to 0, the barostat is disabled.

References simtk.openmm.openmm.stripUnits().

def setRandomNumberSeed	(		self,
			args
	)

setRandomNumberSeed(MonteCarloBarostat self, int seed)

Set the random number seed. It is guaranteed that if two simulations are run with different random number seeds, the sequence of Monte Carlo steps 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(MonteCarloBarostat self, double temp)

Set the temperature at which the system is being maintained.

Parameters

temp	the system temperature, measured in Kelvin.

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

this

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

• openmm.py