AndersenThermostat

class OpenMM::AndersenThermostat

This class uses the Andersen method to maintain constant temperature.

Methods

AndersenThermostat	Create an AndersenThermostat.
getDefaultTemperature	Get the default temperature of the heat bath (in Kelvin).
setDefaultTemperature	Set the default temperature of the heat bath.
getDefaultCollisionFrequency	Get the default collision frequency (in 1/ps).
setDefaultCollisionFrequency	Set the default collision frequency.
getRandomNumberSeed	Get the random number seed.
setRandomNumberSeed	Set the random number seed.
usesPeriodicBoundaryConditions	Returns whether or not this force makes use of periodic boundary conditions.

const std::string &Temperature()

This is the name of the parameter which stores the current temperature of the heat bath (in Kelvin).

const std::string &CollisionFrequency()

This is the name of the parameter which store the current collision frequency (in 1/ps).

AndersenThermostat(double defaultTemperature, double defaultCollisionFrequency)

Create an AndersenThermostat().

Parameters:

• defaultTemperature – the default temperature of the heat bath (in Kelvin)
• defaultCollisionFrequency – the default collision frequency (in 1/ps)

double getDefaultTemperature() const

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

Returns:the default temperature of the heat bath, measured in Kelvin.

void setDefaultTemperature(double temperature)

Set the default temperature of the heat bath. This will affect any new Contexts you create, but not ones that already exist.

Parameters:

• temperature – the default temperature of the heat bath (in Kelvin)

double getDefaultCollisionFrequency() const

Get the default collision frequency (in 1/ps).

Returns:the default collision frequency, measured in 1/ps.

void setDefaultCollisionFrequency(double frequency)

Set the default collision frequency. This will affect any new Contexts you create, but not ones that already exist.

Parameters:

• frequency – the default collision frequency (in 1/ps)

int getRandomNumberSeed() const

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

void setRandomNumberSeed(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 collisions 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.

If seed is set to 0 (which is the default value assigned), a unique seed is chosen when a Context is created from this Force. This is done to ensure that each Context receives unique random seeds without you needing to set them explicitly.

bool usesPeriodicBoundaryConditions() const

Returns whether or not this force makes use of periodic boundary conditions.

Returns:true if force uses PBC and false otherwise