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OpenMM
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OpenMM
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This class is very similar to MonteCarloBarostat, but it is specifically designed for use with RPMDIntegrator. More...
Inheritance diagram for RPMDMonteCarloBarostat:Public Member Functions | |
| def | Pressure |
| Pressure() -> std::string const &. | |
| def | getDefaultPressure |
| getDefaultPressure(self) -> double | |
| def | setDefaultPressure |
| Set the default pressure acting on the system. | |
| def | getFrequency |
| getFrequency(self) -> int | |
| def | setFrequency |
| Set the frequency (in time steps) at which Monte Carlo pressure changes should be attempted. | |
| def | getRandomNumberSeed |
| getRandomNumberSeed(self) -> int | |
| def | setRandomNumberSeed |
| Set the random number seed. | |
| def | usesPeriodicBoundaryConditions |
| usesPeriodicBoundaryConditions(self) -> bool | |
| def | __init__ |
| __init__(self, defaultPressure, frequency=25) -> RPMDMonteCarloBarostat __init__(self, defaultPressure) -> RPMDMonteCarloBarostat __init__(self, other) -> RPMDMonteCarloBarostat | |
Public Attributes | |
| this | |
Static Public Attributes | |
| tuple | Pressure = staticmethod(Pressure) |
This class is very similar to MonteCarloBarostat, but it is specifically designed for use with RPMDIntegrator.
For each trial move, it scales all copies of the system by the same amount, then accepts or rejects the move based on the change to the total energy of the ring polymer (as returned by the integrator's getTotalEnergy() method).
| def __init__ | ( | self, | |
| args | |||
| ) |
__init__(self, defaultPressure, frequency=25) -> RPMDMonteCarloBarostat __init__(self, defaultPressure) -> RPMDMonteCarloBarostat __init__(self, other) -> RPMDMonteCarloBarostat
Create a MonteCarloBarostat.
| defaultPressure | (double) the default pressure acting on the system (in bar) |
| frequency | (int) 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 Pressure | ( | ) |
Pressure() -> std::string const &.
This is the name of the parameter which stores the current pressure acting on the system (in bar).
| def setDefaultPressure | ( | self, | |
| pressure | |||
| ) |
Set the default pressure acting on the system.
This will affect any new Contexts you create, but not ones that already exist.
| pressure | (double) the default pressure acting on the system, measured in bar. |
| def setFrequency | ( | self, | |
| 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, | |
| 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.
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.
| def usesPeriodicBoundaryConditions | ( | self | ) |
usesPeriodicBoundaryConditions(self) -> bool
Returns whether or not this force makes use of periodic boundary conditions.
Reimplemented from Force.
1.7.6.1 
