Dataset of free energy calculations with a large number of replicas

This repository contains data and simulation models from the paper: "Ensemble-Based Approaches Ensure Reliability and Reproducibility" Shunzhou Wan, Agastya P. Bhati, Alexander D. Wade, Peter V Coveney Description of the attached files: Molecular models for compounds complexed with key proteins in SARS-CoV-2, including 3CLPro, PLPro, ADRP and NSP15. The tarball file models.tar contains AMBER format topology files and solvated structures in PDB format. The file results.tar contains the predicted free energies from ensemble simulations with 500 replicas from which conclusive proof can be established on the nature of the free energy distributions.