mdtraj.isothermal_compressability_kappa_T

mdtraj.isothermal_compressability_kappa_T(traj, temperature)

Calculate the isothermal compressability.

Parameters:

traj : mdtraj.Trajectory

An mdtraj trajectory.

temperature : float

The temperature of your trajectory, in units of kelvin.

Returns:

kappa : float

The isothermal compressability, in units of bar^-1.

Notes

Equation (4) in Fennell, Dill. J. Phys. Chem. B, 2012.