DrudeSCFIntegrator Class Reference

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
def	setMinimizationErrorTolerance
	setMinimizationErrorTolerance(DrudeSCFIntegrator self, double tol)
def	step
	step(DrudeSCFIntegrator self, int steps)
def	__init__
	init(OpenMM::DrudeSCFIntegrator self, double stepSize) -> DrudeSCFIntegrator init(OpenMM::DrudeSCFIntegrator self, DrudeSCFIntegrator other) -> DrudeSCFIntegrator
def	__del__
	del(OpenMM::DrudeSCFIntegrator self)
Public Member Functions inherited from Integrator
def	__init__
def	__del__
	del(OpenMM::Integrator self)
def	getStepSize
	getStepSize(Integrator self) -> double
def	setStepSize
	setStepSize(Integrator self, double size)
def	getConstraintTolerance
	getConstraintTolerance(Integrator self) -> double
def	setConstraintTolerance
	setConstraintTolerance(Integrator self, double tol)
def	step
	step(Integrator self, int steps)

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)

def __del__

(

self

)

del(OpenMM::DrudeSCFIntegrator self)

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.

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

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

def step	(		self,
			args
	)

step(DrudeSCFIntegrator self, int steps)

Advance a simulation through time by taking a series of time steps.

Parameters

steps

the number of time steps to take

Member Data Documentation

this

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The documentation for this class was generated from the following file:

• openmm.py