calculate_electrophoretic_mobility

mdhelper.analysis.transport.calculate_electrophoretic_mobility(L_ij: ndarray[float], z: ndarray[float], rho: ndarray[float], *, reduced: bool = False) → ndarray[float]

Calculates the electrophoretic mobility \(\mu_i\) of each species using the Onsager transport coefficients \(L_{ij}\).

Parameters:

L_ijnumpy.ndarray

Onsager transport coefficients \(L_{ij}\) for the atoms or residues in the \(N_\mathrm{g}\) groups and \(N_\mathrm{b}\) trajectory blocks.

Shape: \((N_\mathrm{b},\,N_\mathrm{g},\,N_\mathrm{g})\).

Reference unit: \(\mathrm{mol/(kJ}\cdot\mathrm{Å}\cdot\mathrm{ps)}\).

zarray-like

Charge numbers \(z_i\) of the atoms or residues in the \(N_\mathrm{g}\) groups.

Shape: \((N_\mathrm{g},)\).

rhoarray-like

Number densities \(n_i\) of the atoms or residues in the \(N_\mathrm{g}\) groups.

Shape: \((N_\mathrm{g},)\).

Reference unit: \(\mathrm{Å}^{-3}\).

reducedbool, keyword-only, default: False

Specifies whether the data is in reduced units.

Returns:

musnumpy.ndarray

Electrophoretic mobilities \(\mu_i\) for the atoms or residues in the \(N_\mathrm{g}\) groups and \(N_\mathrm{b}\) trajectory blocks.

Shape: \((N_\mathrm{b},\,N_\mathrm{g})\).

Reference unit: \(\mathrm{Å}^2\cdot\mathrm{C/(kJ}\cdot\mathrm{ps)}\).

To SI unit: \(1\times 10^{-11}\,\mathrm{m}^2 / (\mathrm{V}\cdot\mathrm{s})\).