Package ffx.potential.openmm

Class OpenMMMonteCarloBarostat

java.lang.Object

ffx.potential.openmm.OpenMMForce

ffx.potential.openmm.OpenMMMonteCarloBarostat

public class OpenMMMonteCarloBarostat
extends OpenMMForce

OpenMM MonteCarloBarostat.

Field Summary

Fields inherited from class ffx.potential.openmm.OpenMMForce

forcePointer

Constructor Summary

Constructors

Constructor	Description
OpenMMMonteCarloBarostat(double pressure, double temperature, int frequency)	OpenMM MonteCarloBarostat constructor.

Method Summary

Modifier and Type	Method	Description
void	destroy()	Destroy the force.
void	setDefaultPressure(double pressure)	Set the default pressure.
void	setDefaultTemperature(double temperature)	Set the default temperature.
void	setFrequency(int frequency)	Set the frequency.
void	setRandomNumberSeed(int seed)	Set the random number seed.

Methods inherited from class ffx.potential.openmm.OpenMMForce

constructForce, getForceGroup, getForceIndex, getName, getPointer, setForceGroup, setForceIndex, setName, usesPeriodicBoundaryConditions

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

OpenMMMonteCarloBarostat

public OpenMMMonteCarloBarostat(double pressure,
 double temperature,
 int frequency)

OpenMM MonteCarloBarostat constructor.

Parameters:

pressure - The pressure.

temperature - The temperature.

frequency - The frequency to apply the barostat.

Method Details

setRandomNumberSeed

public void setRandomNumberSeed(int seed)

Set the random number seed.

Parameters:

seed - The random number seed.

setFrequency

public void setFrequency(int frequency)

Set the frequency.

Parameters:

frequency - The frequency.

setDefaultTemperature

public void setDefaultTemperature(double temperature)

Set the default temperature.

Parameters:

temperature - The temperature.

setDefaultPressure

public void setDefaultPressure(double pressure)

Set the default pressure.

Parameters:

pressure - The pressure.

destroy

public void destroy()

Destroy the force.