This repository contains the input files, data, and relevant scripts used for the study titled "Force switching and potential shifting lead to errors in free energies of alchemical transformations."

• /lj/2024.3_beutler: Configuration and setup files for the lennard jones spheres simulations.
• /lj/beutler_2024.3_figs: Lennard Jones spheres plots
• /anthracene/: Configurations and setup files for the anthracene simulations and analysis.
• /dU_rerun_validation/: Script and input files for verifying dU consistency between dhdl and rerun output in GROMACS.
• /LAMMPS/: Configurations and run files for LAMMPS simulations