DrudeIntegrator¶
-
class
OpenMM
::
DrudeIntegrator
¶ A base class to encapsulate features common to Drude integrators.
Methods
Create a
DrudeSCFIntegrator
.Advance a simulation through time by taking a series of time steps.
Get the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).
Set the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).
Get the maximum distance a Drude particle can ever move from its parent particle, measured in nm.
Set the maximum distance a Drude particle can ever move from its parent particle, measured in nm.
Set the random number seed.
Get the random number seed.
-
DrudeIntegrator
(double stepSize)¶ Create a
DrudeSCFIntegrator
.- Parameters
stepSize – the step size with which to integrator the system (in picoseconds)
-
void
step
(int steps) override¶ Advance a simulation through time by taking a series of time steps.
- Parameters
steps – the number of time steps to take
-
double
getDrudeTemperature
() const¶ Get the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).
- Returns
the temperature of the heat bath, measured in Kelvin
-
void
setDrudeTemperature
(double temp)¶ Set the temperature of the heat bath applied to internal coordinates of Drude particles (in Kelvin).
- Parameters
temp – the temperature of the heat bath, measured in Kelvin
-
double
getMaxDrudeDistance
() const¶ Get the maximum distance a Drude particle can ever move from its parent particle, measured in nm. This is implemented with a hard wall constraint. If this distance is set to 0 (the default), the hard wall constraint is omitted.
-
void
setMaxDrudeDistance
(double distance)¶ Set the maximum distance a Drude particle can ever move from its parent particle, measured in nm. This is implemented with a hard wall constraint. If this distance is set to 0 (the default), the hard wall constraint is omitted.
-
void
setRandomNumberSeed
(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.If seed is set to 0 (which is the default value assigned), a unique seed is chosen when a
Context
is created from thisForce
. This is done to ensure that eachContext
receives unique random seeds without you needing to set them explicitly.
-
int
getRandomNumberSeed
() const¶ Get the random number seed. See
setRandomNumberSeed()
for details.
-