AmoebaWcaDispersionForce¶

class OpenMM::AmoebaWcaDispersionForce¶

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().

Methods

`AmoebaWcaDispersionForce`	Create an `AmoebaWcaDispersionForce`.
`getNumParticles`	Get the number of particles
`setParticleParameters`	Set the force field parameters for a WCA dispersion particle.
`getParticleParameters`	Get the force field parameters for a WCA dispersion particle.
`addParticle`	Set the force field parameters for a WCA dispersion particle.
`updateParametersInContext`	Update the per-particle parameters in a `Context` to match those stored in this `Force` object.
`getEpso`
`getEpsh`
`getRmino`
`getRminh`
`getAwater`
`getShctd`
`getDispoff`
`getSlevy`
`setEpso`
`setEpsh`
`setRmino`
`setRminh`
`setAwater`
`setShctd`
`setDispoff`
`setSlevy`
`usesPeriodicBoundaryConditions`	Returns whether or not this force makes use of periodic boundary conditions.

AmoebaWcaDispersionForce()¶: Create an AmoebaWcaDispersionForce().

int getNumParticles() const¶: Get the number of particles

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

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

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

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.

double getEpso() const¶

double getEpsh() const¶

double getRmino() const¶

double getRminh() const¶

double getAwater() const¶

double getShctd() const¶

double getDispoff() const¶

double getSlevy() const¶

void setEpso(double inputValue)¶

void setEpsh(double inputValue)¶

void setRmino(double inputValue)¶

void setRminh(double inputValue)¶

void setAwater(double inputValue)¶

void setShctd(double inputValue)¶

void setDispoff(double inputValue)¶

void setSlevy(double inputValue)¶

bool usesPeriodicBoundaryConditions() const¶

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

Returns: true if nonbondedMethod uses PBC and false otherwise