Protein Electrostatics Violate Linear Response

Nonergodic (non-Gibbsian) sampling is detectable through violations of exact statistical rules constraining the first and second statistical moments (fluctuation-dissipation), as well as the linear relation between free-energy surfaces. In this talk we will introduce linear response, derive the fluctuation-dissipation theorem (FDT) for a small change to the Hamiltonian, and examine FDT validity in the context of protein electrostatics.