mdtraj.static_dielectric¶
-
mdtraj.
static_dielectric
(traj, charges, temperature)¶ Calculate the static dielectric constant from a trajectory.
- Parameters
- trajTrajectory
An mdtraj trajectory.
- chargesnp.ndarray, shape=(n_atoms), dtype=float
Charges of each atom in the topology, expressed in units of the elementary charge constant.
- temperaturetemperature, float
The temperature of interest, in units of kelvin.
- Returns
- static_dielectricfloat,
The (unitless) relative static dielectric constant.
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