Harmonic

class hoomd.md.angle.Harmonic

Bases: Angle

Harmonic angle force.

Harmonic computes forces, virials, and energies on all angles in the simulation state with:

\[U(\theta) = \frac{1}{2} k \left( \theta - \theta_0 \right)^2\]

Examples:

harmonic = angle.Harmonic()
harmonic.params["A-A-A"] = dict(k=3.0, t0=0.7851)
harmonic.params["A-B-A"] = dict(k=100.0, t0=1.0)

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Members inherited from AutotunedObject:

property kernel_parameters

Kernel parameters. Read more...

property is_tuning_complete

Check if kernel parameter tuning is complete. Read more...

tune_kernel_parameters()

Start tuning kernel parameters. Read more...

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Members inherited from Force:

additional_energy

Additional energy term. Read more...

additional_virial

Additional virial tensor term \(W_\mathrm{additional}\). Read more...

cpu_local_force_arrays

Local force arrays on the CPU. Read more...

energies

Energy contribution \(U_i\) from each particle. Read more...

energy

The potential energy \(U\) of the system from this force. Read more...

forces

The force \(\vec{F}_i\) applied to each particle. Read more...

gpu_local_force_arrays

Local force arrays on the GPU. Read more...

torques

The torque \(\vec{\tau}_i\) applied to each particle. Read more...

virials

Virial tensor contribution \(W_i\) from each particle. Read more...

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Members defined in Harmonic:

params

The parameter of the harmonic bonds for each particle type. The dictionary has the following keys:

• k (float, required) - potential constant \(k\) \([\mathrm{energy} \cdot \mathrm{radians}^{-2}]\)

• t0 (float, required) - rest angle \(\theta_0\) \([\mathrm{radians}]\)

Type:

TypeParameter[angle type, dict]