ExpandedGaussian

class hoomd.hpmc.pair.ExpandedGaussian(default_r_cut=None, default_r_on=0.0, mode='none')

Bases: Pair

Expanded Gaussian pair potential (HPMC).

Parameters:

  • default_r_cut (float) – Default cutoff radius \([\mathrm{length}]\).

  • default_r_on (float) – Default XPLOR on radius \([\mathrm{length}]\).

  • mode (str) – Energy shifting/smoothing mode.

ExpandedGaussian computes the Expanded Gaussian pair potential between every pair of particles in the simulation state. The functional form of the potential, including its behavior under shifting modes, is identical to that in the MD pair potential hoomd.md.pair.ExpandedGaussian.

See also

hoomd.md.pair.ExpandedGaussian

hoomd.md.pair

Example

expanded_gaussian = hoomd.hpmc.pair.ExpandedGaussian()
expanded_gaussian.params[("A", "A")] = dict(
    epsilon=1.0, sigma=1.0, delta=1.0, r_cut=2.5
)
simulation.operations.integrator.pair_potentials = [expanded_gaussian]

Members inherited from Pair:

property energy

Potential energy contributed by this potential \([\mathrm{energy}]\). Read more...

Members defined in ExpandedGaussian:

params

The potential parameters. The dictionary has the following keys:

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

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

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

  • r_cut (float): Cutoff radius \([\mathrm{length}]\). Defaults to the value given in default_r_cut on construction.

  • r_on (float): XPLOR on radius \([\mathrm{length}]\). Defaults to the value given in default_r_on on construction.

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

mode

The energy shifting/smoothing mode: Possible values are: "none", "shift", and "xplor".

Example

expanded_gaussian.mode = "shift"

Type: str