AMDForceGroupIntegrator Class Reference

AMDForceGroupIntegrator implements a single boost aMD integration algorithm. More...

Inherits CustomIntegrator.

List of all members.

Public Member Functions
def	__init__
	Create a AMDForceGroupIntegrator.
def	getAlphaGroup
	Get the value of alpha for the boosted force group.
def	setAlphaGroup
	Set the value of alpha for the boosted force group.
def	getEGroup
	Get the energy threshold E for the boosted force group.
def	setEGroup
	Set the energy threshold E for the boosted force group.
def	getEffectiveEnergy
	Given the actual group energy of the system, return the value of the effective potential.

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Detailed Description

AMDForceGroupIntegrator implements a single boost aMD integration algorithm.

This is similar to AMDIntegrator, but is applied based on the energy of a single force group (typically representing torsions).

For details, see Hamelberg et al., J. Chem. Phys. 127, 155102 (2007).

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Constructor & Destructor Documentation

def __init__	(		self,
			dt,
			group,
			alphaGroup,
			EGroup
	)

Create a AMDForceGroupIntegrator.

Parameters:

dt	(time) The integration time step to use
group	(int) The force group to apply the boost to
alphaGroup	(energy) The alpha parameter to use for the boosted force group
EGroup	(energy) The energy cutoff to use for the boosted force group

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Member Function Documentation

def getAlphaGroup

(

self

)

Get the value of alpha for the boosted force group.

def getEffectiveEnergy	(		self,
			groupEnergy
	)

Given the actual group energy of the system, return the value of the effective potential.

Parameters:

groupEnergy

(energy) the actual potential energy of the boosted force group

Returns:

(energy) the value of the effective potential

def getEGroup

(

self

)

Get the energy threshold E for the boosted force group.

def setAlphaGroup	(		self,
			alpha
	)

Set the value of alpha for the boosted force group.

def setEGroup	(		self,
			E
	)

Set the energy threshold E for the boosted force group.

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

• amd.py