AmoebaWcaDispersionForce

class simtk.openmm.openmm.AmoebaWcaDispersionForce(*args)

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().

__init__(self) → AmoebaWcaDispersionForce

__init__(self, other) -> AmoebaWcaDispersionForce

Create an AmoebaWcaDispersionForce.

Methods

__init__((self) -> AmoebaWcaDispersionForce)	__init__(self, other) -> AmoebaWcaDispersionForce
addParticle((self, radius, epsilon) -> int)	Set the force field parameters for a WCA dispersion particle.
getAwater((self) -> double)
getDispoff((self) -> double)
getEpsh((self) -> double)
getEpso((self) -> double)
getForceGroup((self) -> int)	Get the force group this Force belongs to.
getNumParticles((self) -> int)	Get the number of particles
getParticleParameters(self, particleIndex)	Get the force field parameters for a WCA dispersion particle.
getRminh((self) -> double)
getRmino((self) -> double)
getShctd((self) -> double)
getSlevy((self) -> double)
setAwater(self, inputValue)
setDispoff(self, inputValue)
setEpsh(self, inputValue)
setEpso(self, inputValue)
setForceGroup(self, group)	Set the force group this Force belongs to.
setParticleParameters(self, particleIndex, ...)	Set the force field parameters for a WCA dispersion particle.
setRminh(self, inputValue)
setRmino(self, inputValue)
setShctd(self, inputValue)
setSlevy(self, inputValue)
updateParametersInContext(self, context)	Update the per-particle parameters in a Context to match those stored in this Force object.
usesPeriodicBoundaryConditions((self) -> bool)	Returns whether or not this force makes use of periodic boundary conditions.

getNumParticles(self) → int

Get the number of particles

setParticleParameters(self, particleIndex, radius, epsilon)

Set the force field parameters for a WCA dispersion particle.

Parameters:

• particleIndex (int) – the particle index
• radius (double) – radius
• epsilon (double) – epsilon

getParticleParameters(self, particleIndex)

Get the force field parameters for a WCA dispersion particle.

Parameters:particleIndex (int) – the particle index Returns:

• radius (double) – radius
• epsilon (double) – epsilon

addParticle(self, radius, epsilon) → int

Set the force field parameters for a WCA dispersion particle.

Parameters:

• radius (double) – radius
• epsilon (double) – epsilon

Returns:

index of added particle

Return type:

int

updateParametersInContext(self, 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 updateParametersInContext() 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.

getEpso(self) → double

getEpsh(self) → double

getRmino(self) → double

getRminh(self) → double

getAwater(self) → double

getShctd(self) → double

getDispoff(self) → double

getSlevy(self) → double

setEpso(self, inputValue)

setEpsh(self, inputValue)

setRmino(self, inputValue)

setRminh(self, inputValue)

setAwater(self, inputValue)

setShctd(self, inputValue)

setDispoff(self, inputValue)

setSlevy(self, inputValue)

usesPeriodicBoundaryConditions(self) → bool

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

Returns:true if nonbondedMethod uses PBC and false otherwise Return type:bool

__copy__(self) → Force

getForceGroup(self) → int

Get the force group this Force belongs to.

setForceGroup(self, group)

Set the force group this Force belongs to.

Parameters:group (int) – the group index. Legal values are between 0 and 31 (inclusive).