Replication Data for: Regularized Bennett and Zwanzig free energy estimators

The file contains the simulation data of the paper: "Regularized Bennett and Zwanzig free energy estimators." Once the file is uncompressed in the input folder there is a file called "lambda.txt" which contains the set of lambda values and the files "harmonic%.6f.txt" (the float in the file name is the corresponding lambda value) which contains the potential values for each time step. Assuming a 0-based indexing, column 2 is the Uf potential values, column 3 is Ur, column 5 is Ur−Uf​. In this simulation Ur is the full force field and Uf​ is the Debye crystal. The unit is kJ/mol. The folder contains pre-computed results and they can be computed by using the python source in the git repository: https://gitlab.iit.it/SDecherchi/regularizedbar