AmoebaGeneralizedKirkwoodForce¶
- class openmm.openmm.AmoebaGeneralizedKirkwoodForce(*args)¶
This class implements an implicit solvation force using the generalized Kirkwood/Grycuk model.
To use this class, create an AmoebaGeneralizedKirkwoodForce object, then call addParticle() once for each particle in the System to define its parameters. The number of particles for which you define parameters must be equal to the number of particles in the System, or else an exception will be thrown when you try to create a Context. 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) → AmoebaGeneralizedKirkwoodForce¶
- __init__(self, other) → AmoebaGeneralizedKirkwoodForce
This class implements an implicit solvation force using the generalized Kirkwood/Grycuk model.
To use this class, create an AmoebaGeneralizedKirkwoodForce object, then call addParticle() once for each particle in the System to define its parameters. The number of particles for which you define parameters must be equal to the number of particles in the System, or else an exception will be thrown when you try to create a Context. 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().
Methods
__init__(-> AmoebaGeneralizedKirkwoodForce)This class implements an implicit solvation force using the generalized Kirkwood/Grycuk model.
addParticle(self, charge, radius, scalingFactor)Add the parameters for a particle.
getForceGroup(self)Get the force group this Force belongs to.
getIncludeCavityTerm(self)Get the flag signaling whether the cavity term should be included
getName(self)Get the name of this Force.
getNumParticles(self)Get the number of particles in the system.
getParticleParameters(self, index)Get the force field parameters for a particle.
getProbeRadius(self)Get the probe radius (nm) used in SASA contribution
getSoluteDielectric(self)Get the dielectric constant for the solute.
getSolventDielectric(self)Get the dielectric constant for the solvent.
getSurfaceAreaFactor(self)Get the surface area factor kJ/(nm*nm) used in SASA contribution
setForceGroup(self, group)Set the force group this Force belongs to.
setIncludeCavityTerm(self, includeCavityTerm)Set the flag signaling whether the cavity term should be included
setName(self, name)Set the name of this Force.
setParticleParameters(self, index, charge, …)Set the force field parameters for a particle.
setProbeRadius(self, probeRadius)Set the probe radius (nm) used in SASA contribution
setSoluteDielectric(self, dielectric)Set the dielectric constant for the solute.
setSolventDielectric(self, dielectric)Set the dielectric constant for the solvent.
setSurfaceAreaFactor(self, surfaceAreaFactor)Set the surface area factor kJ/(nm*nm) used in SASA contribution
updateParametersInContext(self, context)Update the per-particle parameters in a Context to match those stored in this Force object.
Returns whether or not this force makes use of periodic boundary conditions.
Attributes
The membership flag
- property thisown¶
The membership flag
- getNumParticles(self) → int¶
Get the number of particles in the system.
- addParticle(self, charge, radius, scalingFactor) → int¶
Add the parameters for a particle. This should be called once for each particle in the System. When it is called for the i’th time, it specifies the parameters for the i’th particle.
- Parameters
charge (double) – the charge of the particle, measured in units of the proton charge
radius (double) – the atomic radius of the particle, measured in nm
scalingFactor (double) – the scaling factor for the particle
- Returns
the index of the particle that was added
- Return type
int
- getParticleParameters(self, index)¶
Get the force field parameters for a particle.
- Parameters
index (int) – the index of the particle for which to get parameters
- Returns
charge (double) – the charge of the particle, measured in units of the proton charge
radius (double) – the atomic radius of the particle, measured in nm
scalingFactor (double) – the scaling factor for the particle
- setParticleParameters(self, index, charge, radius, scalingFactor)¶
Set the force field parameters for a particle.
- Parameters
index (int) – the index of the particle for which to set parameters
charge (double) – the charge of the particle, measured in units of the proton charge
radius (double) – the atomic radius of the particle, measured in nm
scalingFactor (double) – the scaling factor for the particle
- getSolventDielectric(self) → double¶
Get the dielectric constant for the solvent.
- setSolventDielectric(self, dielectric)¶
Set the dielectric constant for the solvent.
- getSoluteDielectric(self) → double¶
Get the dielectric constant for the solute.
- setSoluteDielectric(self, dielectric)¶
Set the dielectric constant for the solute.
- getIncludeCavityTerm(self) → int¶
Get the flag signaling whether the cavity term should be included
- setIncludeCavityTerm(self, includeCavityTerm)¶
Set the flag signaling whether the cavity term should be included
- getProbeRadius(self) → double¶
Get the probe radius (nm) used in SASA contribution
- setProbeRadius(self, probeRadius)¶
Set the probe radius (nm) used in SASA contribution
- getSurfaceAreaFactor(self) → double¶
Get the surface area factor kJ/(nm*nm) used in SASA contribution
- setSurfaceAreaFactor(self, surfaceAreaFactor)¶
Set the surface area factor kJ/(nm*nm) used in SASA contribution
- 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 (the probe radius, the surface area factor, etc.) are unaffected and can only be changed by reinitializing the Context.
- 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
- 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.
