Absolute Binding Free Energy of POPG by SAFEP and Related Data and Analysis Scripts

A100 GPUs were used for the majority of simulations. The following software were used in this work: NAMD 3.0.1, CUDA v11080 (unbiased simulations, FEP) NAMD 3.0.2 (RFEP) The following Python packages were used in the analysis: alchemlyb 2.4.1 numpy 1.26.2 PyMBAR 4.0.3 safep 0.1.4 scipy 1.11.4 Most analyses used the safep package available at https://github.com/BranniganLab/safep.