DrudeIntegrator

class OpenMM::DrudeIntegrator : public OpenMM::Integrator

A base class to encapsulate features common to Drude integrators.

Subclassed by OpenMM::DrudeLangevinIntegrator, OpenMM::DrudeSCFIntegrator

Public Functions

inline DrudeIntegrator(double stepSize)

Create a DrudeSCFIntegrator.

Parameters

stepSize – the step size with which to integrator the system (in picoseconds)

inline virtual 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

inline 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

inline 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.

inline 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 this Force. This is done to ensure that each Context receives unique random seeds without you needing to set them explicitly.

inline int getRandomNumberSeed() const

Get the random number seed. See setRandomNumberSeed() for details.