This is a repository including code and input files to reproduce the work of the paper
Andrea Rizzi, Paolo Carloni, Michele Parrinello. Targeted free energy perturbation revisited: Accurate free energies from mapped reference potentials. arXiv preprint arXiv:2106.09295.
sn2_vacuum/
: Include the input files to run the reference simulation of the SN2 reaction example. The files saved when executing the TFEP analysis of this system are also saved in this folder.scripts/
: Driving scripts and libraries used to implement the method and run the examples.