AmoebaWcaDispersionForce¶

class 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__`(-> AmoebaWcaDispersionForce)	Create an AmoebaWcaDispersionForce.
`addParticle`(self, radius, epsilon)	Set the force field parameters for a WCA dispersion particle.
`getAwater`(self)
`getDispoff`(self)
`getEpsh`(self)
`getEpso`(self)
`getForceGroup`(self)	Get the force group this Force belongs to.
`getName`(self)	Get the name of this Force.
`getNumParticles`(self)	Get the number of particles
`getParticleParameters`(self, particleIndex)	Get the force field parameters for a WCA dispersion particle.
`getRminh`(self)
`getRmino`(self)
`getShctd`(self)
`getSlevy`(self)
`setAwater`(self, inputValue)
`setDispoff`(self, inputValue)
`setEpsh`(self, inputValue)
`setEpso`(self, inputValue)
`setForceGroup`(self, group)	Set the force group this Force belongs to.
`setName`(self, name)	Set the name of this Force.
`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)	Returns whether or not this force makes use of periodic boundary conditions.

Attributes

thisown

The membership flag

property thisown¶: The membership flag

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)¶

getForceGroup(self) → int¶: Get the force group this Force belongs to.

getName(self) → std::string const &¶: Get the name of this Force. This is an arbitrary, user modifiable identifier. By default it equals the class name, but you can change it to anything useful.

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).

setName(self, name)¶: Set the name of this Force. This is an arbitrary, user modifiable identifier. By default it equals the class name, but you can change it to anything useful.

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