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OpenMM
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OpenMM
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This class uses the Andersen method to maintain constant temperature. More...
Inheritance diagram for AndersenThermostat:Public Member Functions | |
| def | Temperature |
| Temperature() -> std::string const &. | |
| def | CollisionFrequency |
| CollisionFrequency() -> std::string const &. | |
| def | getDefaultTemperature |
| getDefaultTemperature(AndersenThermostat self) -> double | |
| def | getDefaultCollisionFrequency |
| getDefaultCollisionFrequency(AndersenThermostat self) -> double | |
| def | getRandomNumberSeed |
| getRandomNumberSeed(AndersenThermostat self) -> int | |
| def | setRandomNumberSeed |
| setRandomNumberSeed(AndersenThermostat self, int seed) | |
| def | __init__ |
| init(OpenMM::AndersenThermostat self, double defaultTemperature, double defaultCollisionFrequency) -> AndersenThermostat init(OpenMM::AndersenThermostat self, AndersenThermostat other) -> AndersenThermostat | |
| def | __del__ |
| del(OpenMM::AndersenThermostat self) | |
| Public Member Functions inherited from Force | |
| def | __init__ |
| def | __del__ |
| del(OpenMM::Force self) | |
| def | getForceGroup |
| getForceGroup(Force self) -> int | |
| def | setForceGroup |
| setForceGroup(Force self, int group) | |
| def | __copy__ |
| def | __deepcopy__ |
Public Attributes | |
| this | |
This class uses the Andersen method to maintain constant temperature.
| def __init__ | ( | self, | |
| args | |||
| ) |
init(OpenMM::AndersenThermostat self, double defaultTemperature, double defaultCollisionFrequency) -> AndersenThermostat init(OpenMM::AndersenThermostat self, AndersenThermostat other) -> AndersenThermostat
Create an AndersenThermostat.
| defaultTemperature | the default temperature of the heat bath (in Kelvin) |
| defaultCollisionFrequency | the default collision frequency (in 1/ps) |
| def __del__ | ( | self | ) |
del(OpenMM::AndersenThermostat self)
| def CollisionFrequency | ( | ) |
CollisionFrequency() -> std::string const &.
This is the name of the parameter which store the current collision frequency (in 1/ps).
| def getDefaultCollisionFrequency | ( | self | ) |
getDefaultCollisionFrequency(AndersenThermostat self) -> double
Get the default collision frequency (in 1/ps).
| def getDefaultTemperature | ( | self | ) |
getDefaultTemperature(AndersenThermostat self) -> double
Get the default temperature of the heat bath (in Kelvin).
| def getRandomNumberSeed | ( | self | ) |
getRandomNumberSeed(AndersenThermostat self) -> int
Get the random number seed. See setRandomNumberSeed() for details.
| def setRandomNumberSeed | ( | self, | |
| args | |||
| ) |
setRandomNumberSeed(AndersenThermostat 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 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.
| def Temperature | ( | ) |
Temperature() -> std::string const &.
This is the name of the parameter which stores the current temperature of the heat bath (in Kelvin).
| this |
1.8.2 
