custom_energy

Intramolecular Potentials

Bond

Angle

harmonic_angle(displacement_or_metric, ...)

Harmonic Angle interaction.

Dihedral

dihedral_energy(angle, phase_angle, ...)	Energy of dihedral angles.
periodic_dihedral(displacement_or_metric, ...)	Peridoc dihedral angle interaction.

Other

generic_repulsion_nonbond(...[, sigma, ...])

Convenience wrapper to compute repulsive part of Lennard Jones energy of particles via connection idxs.

Intermolecular Potentials

stillinger_weber_energy(dr, d_vect[, mask, ...])	Computes the stiling weber potential.
stillinger_weber_pair(displacement[, a, b, ...])	Convenience wrapper to compute stilinger-weber energy over a system with variable parameters.
stillinger_weber_neighborlist(displacement)	Convenience wrapper to compute stilinger-weber energy using a neighbor list.
truncated_lennard_jones(dr[, sigma, ...])	Lennard Jones interaction truncated and shifted at the minimum.
truncated_lennard_jones_neighborlist(...[, ...])	Convenience wrapper to compute generic repulsion energy over a system with neighborlist.
generic_repulsion(dr[, sigma, epsilon, exp])	Repulsive interaction between soft sphere particles: U = epsilon * (sigma / r)**exp.
generic_repulsion_pair(displacement_or_metric)	Convenience wrapper to compute generic repulsion energy over a system.
generic_repulsion_neighborlist(...[, ...])	Convenience wrapper to compute generic repulsion energy over a system with neighborlist.
lennard_jones_nonbond(...[, sigma, epsilon])	Convenience wrapper to compute lennard jones energy of nonbonded particles.
customn_lennard_jones_neighbor_list(...[, ...])	Convenience wrapper to compute lennard-jones using a neighbor list.
tabulated(dr, spline, **unused_kwargs)	Tabulated radial potential between particles given a spline function.
tabulated_pair(displacement_or_metric, ...)	Convenience wrapper to compute tabulated energy over a system.
tabulated_neighbor_list(...[, degree, ...])	Convenience wrapper to compute tabulated energy using a neighbor list.

Combining Rules

lorentz_berthelot(idxs, species, sigma_dict, ...)

Applies the Lorentz-Berthelot rule to a indices and species array.