mdtraj.thermal_expansion_alpha_P

mdtraj.thermal_expansion_alpha_P(traj, temperature, energies)

Calculate the thermal expansion coefficient.

Parameters:

traj : mdtraj.Trajectory

An mdtraj trajectory.

temperature : float

The temperature of your trajectory, in units of kelvin.

energies : np.ndarray, dtype=float, shape=(n_frames)

An array containing the potentail energies of each trajectory frame, in units of kJ / mol.

Returns:

alpha : float

The thermal expanssion coefficient, units of inverse Kelvin

Notes

Equation (5) in Fennell, Dill. J. Phys. Chem. B, 2012. THIS FUNCTION IS NOT CURRENTLY IMPLEMENTED!