DrudeSCFIntegrator Class Reference

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

Inheritance diagram for DrudeSCFIntegrator:

List of all members.

Public Member Functions
def	getMinimizationErrorTolerance
	getMinimizationErrorTolerance(self) -> double
def	setMinimizationErrorTolerance
	Set the error tolerance to use when minimizing the potential energy.
def	step
	Advance a simulation through time by taking a series of time steps.
def	__init__
	__init__(self, stepSize) -> DrudeSCFIntegrator __init__(self, other) -> DrudeSCFIntegrator
Public Attributes
	this

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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.

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Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

__init__(self, stepSize) -> DrudeSCFIntegrator __init__(self, other) -> DrudeSCFIntegrator

Create a DrudeSCFIntegrator.

Parameters:

stepSize

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

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Member Function Documentation

def getMinimizationErrorTolerance

(

self

)

getMinimizationErrorTolerance(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.

Returns:

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

def setMinimizationErrorTolerance	(		self,
			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	(double) the error tolerance to use, measured in kJ/mol/nm

def step	(		self,
			steps
	)

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

Parameters:

steps

(int) the number of time steps to take

Reimplemented from Integrator.

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Member Data Documentation

this

Reimplemented from Integrator.

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

• openmm.py