quantity.observables.init_heat_capacity_npt

quantity.observables.init_heat_capacity_npt#

init_heat_capacity_npt(kT, dof, pressure, **kwargs)[source]#

Initializes the isobaric heat capacity of a system in the NPT ensemble.

The heat capacity of the system depends on the fluctuation of the conformational enthalpy [1].

Parameters:

  • kT – Thermostat temperature

  • dof – Number of degrees of freedom in the system

  • kwargs – Extra arguments to the function computing the ensemble averages

Returns:

Returns a function to compute the (perturbed) specific heat capacity based on potential energy snapshots and volume snapshots.

References

Contents