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...
Public Member Functions | |
| def | Pressure |
| Pressure() -> string. | |
| def | getDefaultPressure |
| getDefaultPressure(self) -> double | |
| def | getFrequency |
| getFrequency(self) -> int | |
| def | setFrequency |
| setFrequency(self, int freq) | |
| def | getTemperature |
| getTemperature(self) -> double | |
| def | setTemperature |
| setTemperature(self, double temp) | |
| def | getRandomNumberSeed |
| getRandomNumberSeed(self) -> int | |
| def | setRandomNumberSeed |
| setRandomNumberSeed(self, int seed) | |
| def | __init__ |
| __init__(self, double defaultPressure, double temperature, int frequency = 25) -> MonteCarloBarostat __init__(self, double defaultPressure, double temperature) -> MonteCarloBarostat __init__(self, MonteCarloBarostat other) -> MonteCarloBarostat | |
| def | __del__ |
| __del__(self) | |
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.
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from Force.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self, double defaultPressure, double temperature, int frequency = 25) -> MonteCarloBarostat __init__(self, double defaultPressure, double temperature) -> MonteCarloBarostat __init__(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)
| def getDefaultPressure | ( | self | ) |
getDefaultPressure(self) -> double
Get the default pressure acting on the system (in bar).
| def getFrequency | ( | self | ) |
getFrequency(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.
| def getRandomNumberSeed | ( | self | ) |
getRandomNumberSeed(self) -> int
Get the random number seed. See setRandomNumberSeed() for details.
| def getTemperature | ( | self | ) |
getTemperature(self) -> double
Get the temperature at which the system is being maintained, measured in Kelvin.
| def Pressure | ( | ) |
Pressure() -> string.
This is the name of the parameter which stores the current pressure acting on the system (in bar).
| def setFrequency | ( | self, | ||
| args | ||||
| ) |
setFrequency(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.
| def setRandomNumberSeed | ( | self, | ||
| args | ||||
| ) |
setRandomNumberSeed(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.
| def setTemperature | ( | self, | ||
| args | ||||
| ) |
setTemperature(self, double temp)
Set the temperature at which the system is being maintained.
- Parameters:
-
temp the system temperature, measured in Kelvin.
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
