This is a leap-frog Verlet Integrator that simulates systems with Drude particles. More...

Inheritance diagram for DrudeSCFIntegrator:

Public Member Functions
def	getMinimizationErrorTolerance
	getMinimizationErrorTolerance(DrudeSCFIntegrator self) -> double More...

def	setMinimizationErrorTolerance
	setMinimizationErrorTolerance(DrudeSCFIntegrator self, double tol) More...

def	step
	step(DrudeSCFIntegrator self, int steps) More...

def	__init__
	init(OpenMM::DrudeSCFIntegrator self, double stepSize) -> DrudeSCFIntegrator init(OpenMM::DrudeSCFIntegrator self, DrudeSCFIntegrator other) -> DrudeSCFIntegrator More...

def	__del__
	del(OpenMM::DrudeSCFIntegrator self) More...

Public Member Functions inherited from Integrator
def	__init__

def	__del__
	del(OpenMM::Integrator self) More...

def	getStepSize
	getStepSize(Integrator self) -> double More...

def	setStepSize
	setStepSize(Integrator self, double size) More...

def	getConstraintTolerance
	getConstraintTolerance(Integrator self) -> double More...

def	setConstraintTolerance
	setConstraintTolerance(Integrator self, double tol) More...

def	step
	step(Integrator self, int steps) More...

Public Attributes
	this

Detailed Description

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.

Constructor & Destructor Documentation

def __init__	(	self,
		args
	)

init(OpenMM::DrudeSCFIntegrator self, double stepSize) -> DrudeSCFIntegrator init(OpenMM::DrudeSCFIntegrator self, DrudeSCFIntegrator other) -> DrudeSCFIntegrator

Create a DrudeSCFIntegrator.

Parameters

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

References simtk.openmm.openmm.stripUnits().

def __del__ ( self )

del(OpenMM::DrudeSCFIntegrator self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def getMinimizationErrorTolerance ( self )

getMinimizationErrorTolerance(DrudeSCFIntegrator self) -> double

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.

References simtk.openmm.openmm.stripUnits().

def setMinimizationErrorTolerance	(	self,
		args
	)

setMinimizationErrorTolerance(DrudeSCFIntegrator self, 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