coulomb_explode

atompy.physics.coltrims.coulomb_explode(mol, time_end_fs=5000.0, time_stepsize_fs=1.0)

Coulomb explode a molecule.

Attention

This function is slow as it uses native Python code for its core computations.

Parameters:

molMolecule

The initial state of the molecule.

It is assumed that all attributes of the molecule (positions, speeds, masses) are given in a.u.

time_end_fsfloat, default 5000 fs

The time up to which the Coulomb explosion is simulated (in fs).

time_step_fsfloat, default 1 fs

The time steps in which the Coulomb explosion is simulated (in fs).

Returns:

Molecule

A Molecule instance describing the state of the initial molecule after time_end_fs.