mdtraj.isothermal_compressability_kappa_T

mdtraj.isothermal_compressability_kappa_T(traj, temperature)[source]

Calculate the isothermal compressability.

Parameters:
  • traj (mdtraj.Trajectory) – An mdtraj trajectory.

  • temperature (float) – The temperature of your trajectory, in units of kelvin.

Returns:

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

Return type:

float

Notes

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