jax_md_mod.custom_quantity.init_bond_dihedral_distribution

jax_md_mod.custom_quantity.init_bond_dihedral_distribution#

init_bond_dihedral_distribution(displacement_fn, bond_dihedral_params, smoothing='gaussian')[source]#

Initializes a function computing a dihedral distribution.

Parameters:

  • displacement_fn – Displacement to compute dihedral angles

  • bond_dihedral_params (BondDihedralParams) – Struct describing the dihedral angles and expected format of the computed distribution

  • reference_box – Unused

Returns:

Returns a function that computes a distribution of dihedral angles given a simulation state.

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