mdtraj.thermal_expansion_alpha_P¶
- mdtraj.thermal_expansion_alpha_P(traj, temperature, energies)[source]¶
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 – The thermal expanssion coefficient, units of inverse Kelvin
- Return type:
float
Notes
Equation (5) in Fennell, Dill. J. Phys. Chem. B, 2012. THIS FUNCTION IS NOT CURRENTLY IMPLEMENTED!