DrudeSCFIntegrator¶
-
class
OpenMM
::
DrudeSCFIntegrator
¶ 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 theSystem
to include aDrudeForce
, which it uses to identify the Drude particles.Methods
Create a
DrudeSCFIntegrator
.Get the error tolerance to use when minimizing the potential energy.
Set the error tolerance to use when minimizing the potential energy.
Advance a simulation through time by taking a series of time steps.
-
DrudeSCFIntegrator
(double stepSize)¶ Create a
DrudeSCFIntegrator()
.- Parameters
stepSize – the step size with which to integrator the system (in picoseconds)
-
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
-
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
-