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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
radiusradius
epsilonepsilon

References simtk.openmm.openmm.stripUnits().

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
particleIndexthe particle index
radiusradius
epsilonepsilon

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
particleIndexthe particle index
radiusradius
epsilonepsilon

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

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