LangevinIntegrator Class Reference
This is an Integrator which simulates a System using Langevin dynamics. More...
Public Member Functions | |
| def | getTemperature |
| getTemperature(self) -> double | |
| def | setTemperature |
| setTemperature(self, double temp) | |
| def | getFriction |
| getFriction(self) -> double | |
| def | setFriction |
| setFriction(self, double coeff) | |
| def | getRandomNumberSeed |
| getRandomNumberSeed(self) -> int | |
| def | setRandomNumberSeed |
| setRandomNumberSeed(self, int seed) | |
| def | step |
| step(self, int steps) | |
| def | __init__ |
| __init__(self, double temperature, double frictionCoeff, double stepSize) -> LangevinIntegrator __init__(self, LangevinIntegrator other) -> LangevinIntegrator | |
| def | __del__ |
| __del__(self) | |
Public Attributes | |
| this | |
Detailed Description
This is an Integrator which simulates a System using Langevin dynamics.
Member Function Documentation
| def __del__ | ( | self | ) |
__del__(self)
Reimplemented from Integrator.
| def __init__ | ( | self, | ||
| args | ||||
| ) |
__init__(self, double temperature, double frictionCoeff, double stepSize) -> LangevinIntegrator __init__(self, LangevinIntegrator other) -> LangevinIntegrator
Create a LangevinIntegrator.
- Parameters:
-
temperature the temperature of the heat bath (in Kelvin) frictionCoeff the friction coefficient which couples the system to the heat bath (in inverse picoseconds) stepSize the step size with which to integrator the system (in picoseconds)
| def getFriction | ( | self | ) |
getFriction(self) -> double
Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
| def getRandomNumberSeed | ( | self | ) |
getRandomNumberSeed(self) -> int
Get the random number seed. See setRandomNumberSeed() for details.
| def getTemperature | ( | self | ) |
getTemperature(self) -> double
Get the temperature of the heat bath (in Kelvin).
| def setFriction | ( | self, | ||
| args | ||||
| ) |
setFriction(self, double coeff)
Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
- Parameters:
-
coeff the friction coefficient, measured in 1/ps
| def setRandomNumberSeed | ( | self, | ||
| args | ||||
| ) |
setRandomNumberSeed(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.
| def setTemperature | ( | self, | ||
| args | ||||
| ) |
setTemperature(self, double temp)
Set the temperature of the heat bath (in Kelvin).
- Parameters:
-
temp the temperature of the heat bath, measured in Kelvin
| def step | ( | self, | ||
| args | ||||
| ) |
step(self, int steps)
Advance a simulation through time by taking a series of time steps.
- Parameters:
-
steps the number of time steps to take
Reimplemented from Integrator.
Member Data Documentation
The documentation for this class was generated from the following file:
- openmm.py
