mdtraj.thermal_expansion_alpha_P¶
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mdtraj.thermal_expansion_alpha_P(traj, temperature, energies)¶ Calculate the thermal expansion coefficient.
- Parameters
- trajmdtraj.Trajectory
An mdtraj trajectory.
- temperaturefloat
The temperature of your trajectory, in units of kelvin.
- energiesnp.ndarray, dtype=float, shape=(n_frames)
An array containing the potentail energies of each trajectory frame, in units of kJ / mol.
- Returns
- alphafloat
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!