DrudeSCFIntegrator
¶
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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
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DrudeSCFIntegrator(double stepSize)¶
Create a DrudeSCFIntegrator.
- Parameters
stepSize – the step size with which to integrator the system (in picoseconds)
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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
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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
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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
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DrudeSCFIntegrator(double stepSize)¶