AmoebaWcaDispersionForce
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class AmoebaWcaDispersionForce : public OpenMM::Force¶
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().
Public Functions
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AmoebaWcaDispersionForce()¶
Create an AmoebaWcaDispersionForce.
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inline int getNumParticles() const¶
Get the number of particles
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void setParticleParameters(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
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void getParticleParameters(int particleIndex, double &radius, double &epsilon) const¶
Get the force field parameters for a WCA dispersion particle.
- Parameters
particleIndex – the particle index
radius – [out] radius
epsilon – [out] epsilon
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int addParticle(double radius, double epsilon)¶
Set the force field parameters for a WCA dispersion particle.
- Parameters
radius – radius
epsilon – epsilon
- Returns
index of added particle
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void updateParametersInContext(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 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.
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inline virtual bool usesPeriodicBoundaryConditions() const¶
Returns whether or not this force makes use of periodic boundary conditions.
- Returns
true if nonbondedMethod uses PBC and false otherwise
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AmoebaWcaDispersionForce()¶