Regularized Bennett and Zwanzig free energy estimators.

ABSTRACT

We consider the problem of free energy estimation from the general perspective of regularization and Bayes estimation theory. We try to take advantage of an assumed a priori knowledge of the free energy. We reformulate the original Bennett acceptance ratio method, in this perspective, devise a numerical algorithm to solve it, and give a closed formula to estimate the confidence in the prior. Finally, we test the derived estimators by applying them to a toy model.