PatchyExpandedMie

class hoomd.md.pair.aniso.PatchyExpandedMie(nlist, default_r_cut=None, mode='none')

Bases: Patchy

Modulate hoomd.md.pair.ExpandedMie with angular patches.

Parameters:

Example:

expanded_mie_params = dict(epsilon=1, sigma=1, n=15, m=10, delta=1)
envelope_params = dict(alpha=math.pi / 3, omega=20)

patchy_expanded_mie = hoomd.md.pair.aniso.PatchyExpandedMie(
    nlist=neighbor_list, default_r_cut=3.0
)
patchy_expanded_mie.params[("A", "A")] = dict(
    pair_params=expanded_mie_params,
    envelope_params=envelope_params,
)
patchy_expanded_mie.directors["A"] = [(1, 0, 0)]
simulation.operations.integrator.forces = [patchy_expanded_mie]

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...

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...

Members inherited from Pair:

nlist

Neighbor list used to compute the pair force. Read more...

mode

Energy smoothing/cutoff mode. Read more...

r_cut

Cuttoff radius beyond which the energy and force are 0. Read more...

r_on

Radius at which the XPLOR smoothing function starts. Read more...

compute_energy()

Compute the energy between two sets of particles. Read more...

Members inherited from Patchy:

directors

List of vectors pointing to patch centers, by particle type.

Read more...

Members defined in PatchyExpandedMie:

params

The Patchy potential parameters unique to each pair of particle types. The dictionary has the following keys:

  • envelope_params (dict, required)

  • pair_params (dict, required) - passed to md.pair.ExpandedMie.params.

    • epsilon (float, required) - \(\epsilon\) \([\mathrm{energy}]\).

    • sigma (float, required) - \(\sigma\) \([\mathrm{length}]\).

    • n (float, required) - \(n\) \([\mathrm{dimensionless}]\).

    • m (float, required) - \(m\) \([\mathrm{dimensionless}]\).

    • delta (float, required) - \(\Delta\) \([\mathrm{length}]\).

Type: TypeParameter [tuple [particle_type, particle_type], dict]