ForceShiftedLJ¶

class hoomd.md.external.wall.ForceShiftedLJ(walls)¶

Bases: WallPotential

Force-shifted Lennard-Jones wall force.

Parameters:: walls (list [hoomd.wall.WallGeometry ]) – A list of wall definitions to use for the force.

Wall force evaluated using the Force-shifted Lennard-Jones force. See hoomd.md.pair.ForceShiftedLJ for the functional form of the force and parameter definitions.

Example:

walls = [hoomd.wall.Sphere(radius=4.0)]
shifted_lj_wall = hoomd.md.external.wall.ForceShiftedLJ(walls=walls)
shifted_lj_wall.params["A"] = {
    "epsilon": 1.0,
    "sigma": 1.0,
    "r_cut": 3.0,
}
shifted_lj_wall.params[["A", "B"]] = {
    "epsilon": 0.5,
    "sigma": 3.0,
    "r_cut": 3.2,
}

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 WallPotential:

walls¶: A list of wall definitions to use for the force. Read more...

Members defined in ForceShiftedLJ:

params¶

The potential parameters per type. The dictionary has the following keys:

epsilon (float, required) - energy parameter \(\varepsilon\) \([\mathrm{energy}]\)
sigma (float, required) - particle size \(\sigma\) \([\mathrm{length}]\)
r_cut (float, required) - The cut off distance for the wall potential \([\mathrm{length}]\)
r_extrap (float, optional) - The distance to extrapolate the potential, defaults to 0 \([\mathrm{length}]\)

Type: TypeParameter [particle_types, dict]