AmoebaPiTorsionForce Class Reference

This class implements the Amoeba pi-torsion interaction. More...

Inheritance diagram for AmoebaPiTorsionForce:

Public Member Functions
def	getNumPiTorsions
	getNumPiTorsions(AmoebaPiTorsionForce self) -> int More...
def	addPiTorsion
	addPiTorsion(AmoebaPiTorsionForce self, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) -> int More...
def	getPiTorsionParameters
	getPiTorsionParameters(AmoebaPiTorsionForce self, int index) More...
def	setPiTorsionParameters
	setPiTorsionParameters(AmoebaPiTorsionForce self, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) More...
def	updateParametersInContext
	updateParametersInContext(AmoebaPiTorsionForce self, Context context) More...
def	usesPeriodicBoundaryConditions
	usesPeriodicBoundaryConditions(AmoebaPiTorsionForce self) -> bool More...
def	__init__
	init(OpenMM::AmoebaPiTorsionForce self) -> AmoebaPiTorsionForce init(OpenMM::AmoebaPiTorsionForce self, AmoebaPiTorsionForce other) -> AmoebaPiTorsionForce More...
def	__del__
	del(OpenMM::AmoebaPiTorsionForce self) More...
Public Member Functions inherited from Force
def	__init__
def	__del__
	del(OpenMM::Force self) More...
def	getForceGroup
	getForceGroup(Force self) -> int More...
def	setForceGroup
	setForceGroup(Force self, int group) More...
def	usesPeriodicBoundaryConditions
	usesPeriodicBoundaryConditions(Force self) -> bool More...
def	__copy__
def	__deepcopy__

Public Attributes
	this

Detailed Description

This class implements the Amoeba pi-torsion interaction.

To use it, create an AmoebaPiTorsionForce object then call addPiTorsion() once for each torsion. After a torsion has been added, you can modify its force field parameters by calling setPiTorsionParameters(). This will have no effect on Contexts that already exist unless you call updateParametersInContext().

Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

init(OpenMM::AmoebaPiTorsionForce self) -> AmoebaPiTorsionForce init(OpenMM::AmoebaPiTorsionForce self, AmoebaPiTorsionForce other) -> AmoebaPiTorsionForce

Create an AmoebaPiTorsionForce.

References simtk.openmm.openmm.stripUnits().

def __del__

(

self

)

del(OpenMM::AmoebaPiTorsionForce self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def addPiTorsion	(		self,
			args
	)

addPiTorsion(AmoebaPiTorsionForce self, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) -> int

Add a torsion term to the force field.

Parameters

particle1	the index of the first particle connected by the torsion
particle2	the index of the second particle connected by the torsion
particle3	the index of the third particle connected by the torsion
particle4	the index of the fourth particle connected by the torsion
particle5	the index of the fifth particle connected by the torsion
particle6	the index of the sixth particle connected by the torsion
k	the force constant for the torsion

References simtk.openmm.openmm.stripUnits().

def getNumPiTorsions	(		self,
			args
	)

getNumPiTorsions(AmoebaPiTorsionForce self) -> int

Get the number of pi torsion terms in the potential function

References simtk.openmm.openmm.stripUnits().

def getPiTorsionParameters	(		self,
			args
	)

getPiTorsionParameters(AmoebaPiTorsionForce self, int index)

Get the force field parameters for a torsion term.

Parameters

index	the index of the torsion for which to get parameters
particle1	the index of the first particle connected by the torsion
particle2	the index of the second particle connected by the torsion
particle3	the index of the third particle connected by the torsion
particle4	the index of the fourth particle connected by the torsion
particle5	the index of the fifth particle connected by the torsion
particle6	the index of the sixth particle connected by the torsion
k	the force constant for the torsion

References simtk.openmm.openmm.stripUnits().

def setPiTorsionParameters	(		self,
			args
	)

setPiTorsionParameters(AmoebaPiTorsionForce self, int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k)

Set the force field parameters for a pi torsion term.

Parameters

index	the index of the torsion for which to set parameters
particle1	the index of the first particle connected by the torsion
particle2	the index of the second particle connected by the torsion
particle3	the index of the third particle connected by the torsion
particle4	the index of the fourth particle connected by the torsion
particle5	the index of the fifth particle connected by the torsion
particle6	the index of the sixth particle connected by the torsion
k	the force constant for the torsion

References simtk.openmm.openmm.stripUnits().

def updateParametersInContext	(		self,
			args
	)

updateParametersInContext(AmoebaPiTorsionForce self, Context context)

Update the per-torsion parameters in a Context to match those stored in this Force object. This method provides an efficient method to update certain parameters in an existing Context without needing to reinitialize it. Simply call setPiTorsionParameters() to modify this object's parameters, then call updateParametersInContext() to copy them over to the Context.

The only information this method updates is the values of per-torsion parameters. The set of particles involved in a torsion cannot be changed, nor can new torsions be added.

References simtk.openmm.openmm.stripUnits().

def usesPeriodicBoundaryConditions	(		self,
			args
	)

usesPeriodicBoundaryConditions(AmoebaPiTorsionForce self) -> bool

Returns whether or not this force makes use of periodic boundary conditions.

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

this

Referenced by System.__init__().

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

• openmm.py