DrudeSCFIntegrator

class DrudeSCFIntegrator : public OpenMM::DrudeIntegrator

This is a leap-frog Verlet Integrator that simulates systems with Drude particles. It uses the self-consistent field (SCF) method: at every time step, the positions of Drude particles are adjusted to minimize the potential energy.

This Integrator requires the System to include a DrudeForce, which it uses to identify the Drude particles.

Public Functions

DrudeSCFIntegrator(double stepSize)

Create a DrudeSCFIntegrator.

Parameters:

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

inline double getMinimizationErrorTolerance() const

Get the error tolerance to use when minimizing the potential energy. This roughly corresponds to the maximum allowed force magnitude on the Drude particles after minimization.

Returns:

the error tolerance to use, measured in kJ/mol/nm

void setMinimizationErrorTolerance(double tol)

Set the error tolerance to use when minimizing the potential energy. This roughly corresponds to the maximum allowed force magnitude on the Drude particles after minimization.

Parameters:

tol – the error tolerance to use, measured in kJ/mol/nm

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