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OpenMM
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OpenMM
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This Integrator simulates systems that include Drude particles. More...
Inheritance diagram for DrudeLangevinIntegrator:Public Member Functions | |
| def | getTemperature |
| getTemperature(DrudeLangevinIntegrator self) -> double More... | |
| def | setTemperature |
| setTemperature(DrudeLangevinIntegrator self, double temp) More... | |
| def | getFriction |
| getFriction(DrudeLangevinIntegrator self) -> double More... | |
| def | setFriction |
| setFriction(DrudeLangevinIntegrator self, double coeff) More... | |
| def | getDrudeTemperature |
| getDrudeTemperature(DrudeLangevinIntegrator self) -> double More... | |
| def | setDrudeTemperature |
| setDrudeTemperature(DrudeLangevinIntegrator self, double temp) More... | |
| def | getDrudeFriction |
| getDrudeFriction(DrudeLangevinIntegrator self) -> double More... | |
| def | setDrudeFriction |
| setDrudeFriction(DrudeLangevinIntegrator self, double coeff) More... | |
| def | getRandomNumberSeed |
| getRandomNumberSeed(DrudeLangevinIntegrator self) -> int More... | |
| def | setRandomNumberSeed |
| setRandomNumberSeed(DrudeLangevinIntegrator self, int seed) More... | |
| def | step |
| step(DrudeLangevinIntegrator self, int steps) More... | |
| def | __init__ |
| init(OpenMM::DrudeLangevinIntegrator self, double temperature, double frictionCoeff, double drudeTemperature, double drudeFrictionCoeff, double stepSize) -> DrudeLangevinIntegrator init(OpenMM::DrudeLangevinIntegrator self, DrudeLangevinIntegrator other) -> DrudeLangevinIntegrator More... | |
| def | __del__ |
| del(OpenMM::DrudeLangevinIntegrator self) More... | |
| Public Member Functions inherited from Integrator | |
| def | __init__ |
| def | __del__ |
| del(OpenMM::Integrator self) More... | |
| def | getStepSize |
| getStepSize(Integrator self) -> double More... | |
| def | setStepSize |
| setStepSize(Integrator self, double size) More... | |
| def | getConstraintTolerance |
| getConstraintTolerance(Integrator self) -> double More... | |
| def | setConstraintTolerance |
| setConstraintTolerance(Integrator self, double tol) More... | |
| def | step |
| step(Integrator self, int steps) More... | |
| def | __getstate__ |
| def | __setstate__ |
Public Attributes | |
| this | |
| Public Attributes inherited from Integrator | |
| this | |
This Integrator simulates systems that include Drude particles.
It applies two different Langevin thermostats to different parts of the system. The first is applied to ordinary particles (ones that are not part of a Drude particle pair), as well as to the center of mass of each Drude particle pair. A second thermostat, typically with a much lower temperature, is applied to the relative internal displacement of each pair.
This Integrator requires the System to include a DrudeForce, which it uses to identify the Drude particles.
| def __init__ | ( | self, | |
| args | |||
| ) |
init(OpenMM::DrudeLangevinIntegrator self, double temperature, double frictionCoeff, double drudeTemperature, double drudeFrictionCoeff, double stepSize) -> DrudeLangevinIntegrator init(OpenMM::DrudeLangevinIntegrator self, DrudeLangevinIntegrator other) -> DrudeLangevinIntegrator
Create a DrudeLangevinIntegrator.
| temperature | the temperature of the main heat bath (in Kelvin) |
| frictionCoeff | the friction coefficient which couples the system to the main heat bath (in inverse picoseconds) |
| drudeTemperature | the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin) |
| drudeFrictionCoeff | the friction coefficient which couples the system to the heat bath applied to internal coordinates of Drude particles (in inverse picoseconds) |
| stepSize | the step size with which to integrator the system (in picoseconds) |
References simtk.openmm.openmm.stripUnits().
| def __del__ | ( | self | ) |
del(OpenMM::DrudeLangevinIntegrator self)
References simtk.openmm.openmm.stripUnits().
| def getDrudeFriction | ( | self | ) |
getDrudeFriction(DrudeLangevinIntegrator self) -> double
Get the friction coefficient which determines how strongly the internal coordinates of Drude particles are coupled to the heat bath (in inverse ps).
References simtk.openmm.openmm.stripUnits().
| def getDrudeTemperature | ( | self | ) |
getDrudeTemperature(DrudeLangevinIntegrator self) -> double
Get the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).
References simtk.openmm.openmm.stripUnits().
| def getFriction | ( | self | ) |
getFriction(DrudeLangevinIntegrator self) -> double
Get the friction coefficient which determines how strongly the system is coupled to the main heat bath (in inverse ps).
References simtk.openmm.openmm.stripUnits().
| def getRandomNumberSeed | ( | self | ) |
getRandomNumberSeed(DrudeLangevinIntegrator self) -> int
Get the random number seed. See setRandomNumberSeed() for details.
References simtk.openmm.openmm.stripUnits().
| def getTemperature | ( | self | ) |
getTemperature(DrudeLangevinIntegrator self) -> double
Get the temperature of the main heat bath (in Kelvin).
References simtk.openmm.openmm.stripUnits().
| def setDrudeFriction | ( | self, | |
| args | |||
| ) |
setDrudeFriction(DrudeLangevinIntegrator self, double coeff)
Set the friction coefficient which determines how strongly the internal coordinates of Drude particles are coupled to the heat bath (in inverse ps).
| coeff | the friction coefficient, measured in 1/ps |
References simtk.openmm.openmm.stripUnits().
| def setDrudeTemperature | ( | self, | |
| args | |||
| ) |
setDrudeTemperature(DrudeLangevinIntegrator self, double temp)
Set the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).
| temp | the temperature of the heat bath, measured in Kelvin |
References simtk.openmm.openmm.stripUnits().
| def setFriction | ( | self, | |
| args | |||
| ) |
setFriction(DrudeLangevinIntegrator self, double coeff)
Set the friction coefficient which determines how strongly the system is coupled to the main heat bath (in inverse ps).
| coeff | the friction coefficient, measured in 1/ps |
References simtk.openmm.openmm.stripUnits().
| def setRandomNumberSeed | ( | self, | |
| args | |||
| ) |
setRandomNumberSeed(DrudeLangevinIntegrator 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.
References simtk.openmm.openmm.stripUnits().
| def setTemperature | ( | self, | |
| args | |||
| ) |
setTemperature(DrudeLangevinIntegrator self, double temp)
Set the temperature of the main heat bath (in Kelvin).
| temp | the temperature of the heat bath, measured in Kelvin |
References simtk.openmm.openmm.stripUnits().
| def step | ( | self, | |
| args | |||
| ) |
step(DrudeLangevinIntegrator self, int steps)
Advance a simulation through time by taking a series of time steps.
| steps | the number of time steps to take |
References simtk.openmm.openmm.stripUnits().
| this |
Referenced by System.__init__().
1.8.6 
