The scripts require:
an environment with psi4 (for calculating dft energies)
an environment with openmm and grappa (for sampling states. grappa dependency is only due to the openmm-implementation of amber99sbildn-star and charmm with caps)
an environment with pepgen (https://github.com/hits-mbm-dev/pepgen)
an environment with openff-toolkit (for smiles string generation from pdb files)