mdtraj.static_dielectric¶
- mdtraj.static_dielectric(traj, charges, temperature)[source]¶
Calculate the static dielectric constant from a trajectory.
- Parameters:
traj (Trajectory) – An mdtraj trajectory.
charges (np.ndarray, shape=(n_atoms), dtype=float) – Charges of each atom in the topology, expressed in units of the elementary charge constant.
temperature (temperature, float) – The temperature of interest, in units of kelvin.
- Returns:
static_dielectric – The (unitless) relative static dielectric constant.
- Return type:
float,
Notes
See eqn. (2) in 10.1021/jp3002383 or eqn. (7) in 10.1063/1.1476316 or https://github.com/gromacs/gromacs/blob/master/src/gromacs/gmxana/gmx_current.c#L622