LangevinIntegrator

class LangevinIntegrator : public OpenMM::LangevinMiddleIntegrator

This is an Integrator which simulates a System using Langevin dynamics. It is identical to LangevinMiddleIntegrator. (It simply subclasses it without adding or changing anything.) The two different classes exist only for historical reasons.

Public Functions

LangevinIntegrator(double temperature, double frictionCoeff, double stepSize)

Create a LangevinIntegrator.

Parameters

• temperature – the temperature of the heat bath (in Kelvin)

• frictionCoeff – the friction coefficient which couples the system to the heat bath (in inverse picoseconds)

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