mdtraj.isothermal_compressability_kappa_T¶
-
mdtraj.
isothermal_compressability_kappa_T
(traj, temperature)¶ Calculate the isothermal compressability.
- Parameters
- trajmdtraj.Trajectory
An mdtraj trajectory.
- temperaturefloat
The temperature of your trajectory, in units of kelvin.
- Returns
- kappafloat
The isothermal compressability, in units of bar^-1.
Notes
Equation (4) in Fennell, Dill. J. Phys. Chem. B, 2012.