AmoebaWcaDispersionForce Class Reference

This class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model. More...

Inheritance diagram for AmoebaWcaDispersionForce:

Public Member Functions
def	getNumParticles
	getNumParticles(AmoebaWcaDispersionForce self) -> int More...
def	setParticleParameters
	setParticleParameters(AmoebaWcaDispersionForce self, int particleIndex, double radius, double epsilon) More...
def	getParticleParameters
	getParticleParameters(AmoebaWcaDispersionForce self, int particleIndex) More...
def	addParticle
	addParticle(AmoebaWcaDispersionForce self, double radius, double epsilon) -> int More...
def	updateParametersInContext
	updateParametersInContext(AmoebaWcaDispersionForce self, Context context) More...
def	getEpso
	getEpso(AmoebaWcaDispersionForce self) -> double More...
def	getEpsh
	getEpsh(AmoebaWcaDispersionForce self) -> double More...
def	getRmino
	getRmino(AmoebaWcaDispersionForce self) -> double More...
def	getRminh
	getRminh(AmoebaWcaDispersionForce self) -> double More...
def	getAwater
	getAwater(AmoebaWcaDispersionForce self) -> double More...
def	getShctd
	getShctd(AmoebaWcaDispersionForce self) -> double More...
def	getDispoff
	getDispoff(AmoebaWcaDispersionForce self) -> double More...
def	getSlevy
	getSlevy(AmoebaWcaDispersionForce self) -> double More...
def	setEpso
	setEpso(AmoebaWcaDispersionForce self, double inputValue) More...
def	setEpsh
	setEpsh(AmoebaWcaDispersionForce self, double inputValue) More...
def	setRmino
	setRmino(AmoebaWcaDispersionForce self, double inputValue) More...
def	setRminh
	setRminh(AmoebaWcaDispersionForce self, double inputValue) More...
def	setAwater
	setAwater(AmoebaWcaDispersionForce self, double inputValue) More...
def	setShctd
	setShctd(AmoebaWcaDispersionForce self, double inputValue) More...
def	setDispoff
	setDispoff(AmoebaWcaDispersionForce self, double inputValue) More...
def	setSlevy
	setSlevy(AmoebaWcaDispersionForce self, double inputValue) More...
def	__init__
	init(OpenMM::AmoebaWcaDispersionForce self) -> AmoebaWcaDispersionForce init(OpenMM::AmoebaWcaDispersionForce self, AmoebaWcaDispersionForce other) -> AmoebaWcaDispersionForce More...
def	__del__
	del(OpenMM::AmoebaWcaDispersionForce 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	__copy__
def	__deepcopy__

Public Attributes
	this

Detailed Description

This class implements a nonbonded interaction between pairs of particles typically used along with AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model.

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

Constructor & Destructor Documentation

def __init__	(		self,
			args
	)

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

Create an AmoebaWcaDispersionForce.

References simtk.openmm.openmm.stripUnits().

def __del__

(

self

)

del(OpenMM::AmoebaWcaDispersionForce self)

References simtk.openmm.openmm.stripUnits().

Member Function Documentation

def addParticle	(		self,
			args
	)

addParticle(AmoebaWcaDispersionForce self, double radius, double epsilon) -> int

Set the force field parameters for a WCA dispersion particle.

Parameters

radius	radius
epsilon	epsilon

References simtk.openmm.openmm.stripUnits().

Referenced by NonbondedForce.addParticle_usingRVdw().

def getAwater

(

self

)

getAwater(AmoebaWcaDispersionForce self) -> double

References simtk.openmm.openmm.stripUnits().

def getDispoff

(

self

)

getDispoff(AmoebaWcaDispersionForce self) -> double

References simtk.openmm.openmm.stripUnits().

def getEpsh

(

self

)

getEpsh(AmoebaWcaDispersionForce self) -> double

References simtk.openmm.openmm.stripUnits().

def getEpso

(

self

)

getEpso(AmoebaWcaDispersionForce self) -> double

References simtk.openmm.openmm.stripUnits().

def getNumParticles

(

self

)

getNumParticles(AmoebaWcaDispersionForce self) -> int

Get the number of particles

References simtk.openmm.openmm.stripUnits().

def getParticleParameters	(		self,
			args
	)

getParticleParameters(AmoebaWcaDispersionForce self, int particleIndex)

Get the force field parameters for a WCA dispersion particle.

Parameters

particleIndex	the particle index
radius	radius
epsilon	epsilon

References simtk.openmm.openmm.stripUnits().

def getRminh

(

self

)

getRminh(AmoebaWcaDispersionForce self) -> double

References simtk.openmm.openmm.stripUnits().

def getRmino

(

self

)

getRmino(AmoebaWcaDispersionForce self) -> double

References simtk.openmm.openmm.stripUnits().

def getShctd

(

self

)

getShctd(AmoebaWcaDispersionForce self) -> double

References simtk.openmm.openmm.stripUnits().

def getSlevy

(

self

)

getSlevy(AmoebaWcaDispersionForce self) -> double

References simtk.openmm.openmm.stripUnits().

def setAwater	(		self,
			args
	)

setAwater(AmoebaWcaDispersionForce self, double inputValue)

References simtk.openmm.openmm.stripUnits().

def setDispoff	(		self,
			args
	)

setDispoff(AmoebaWcaDispersionForce self, double inputValue)

References simtk.openmm.openmm.stripUnits().

def setEpsh	(		self,
			args
	)

setEpsh(AmoebaWcaDispersionForce self, double inputValue)

References simtk.openmm.openmm.stripUnits().

def setEpso	(		self,
			args
	)

setEpso(AmoebaWcaDispersionForce self, double inputValue)

References simtk.openmm.openmm.stripUnits().

def setParticleParameters	(		self,
			args
	)

setParticleParameters(AmoebaWcaDispersionForce self, int particleIndex, double radius, double epsilon)

Set the force field parameters for a WCA dispersion particle.

Parameters

particleIndex	the particle index
radius	radius
epsilon	epsilon

References simtk.openmm.openmm.stripUnits().

def setRminh	(		self,
			args
	)

setRminh(AmoebaWcaDispersionForce self, double inputValue)

References simtk.openmm.openmm.stripUnits().

def setRmino	(		self,
			args
	)

setRmino(AmoebaWcaDispersionForce self, double inputValue)

References simtk.openmm.openmm.stripUnits().

def setShctd	(		self,
			args
	)

setShctd(AmoebaWcaDispersionForce self, double inputValue)

References simtk.openmm.openmm.stripUnits().

def setSlevy	(		self,
			args
	)

setSlevy(AmoebaWcaDispersionForce self, double inputValue)

References simtk.openmm.openmm.stripUnits().

def updateParametersInContext	(		self,
			args
	)

updateParametersInContext(AmoebaWcaDispersionForce self, Context context)

Update the per-particle 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 setParticleParameters() to modify this object's parameters, then call updateParametersInState() to copy them over to the Context.

The only information this method updates is the values of per-particle parameters. All other aspects of the Force are unaffected and can only be changed by reinitializing the Context.

References simtk.openmm.openmm.stripUnits().

Member Data Documentation

this

Referenced by System.__init__().

---

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

• openmm.py