LJGauss

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

Bases: Pair

Lennard-Jones-Gauss 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.

LJGauss computes the Lennard-Jones-Gauss 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.LJGauss.

See also

hoomd.md.pair.LJGauss

hoomd.md.pair

Example

lj_gauss = hoomd.hpmc.pair.LJGauss()
lj_gauss.params[("A", "A")] = dict(
    epsilon=1.0, sigma=0.02, r0=1.6, r_cut=2.5
)
simulation.operations.integrator.pair_potentials = [lj_gauss]

Members inherited from Pair:

property energy

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

Members defined in LJGauss:

params

The potential parameters. The dictionary has the following keys:

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

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

  • r0 (float, required) - Gaussian center \(r_0\) \([\mathrm{length}]\).

  • 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

lj_gauss.mode = "shift"

Type: str