Solvation free energies can now be calculated precisely from molecular simulations, providing a valuable test of the energy functions underlying these simulations. Here we briefly review “alchemical”
GROMOS 53A6 based atomistic force field for the fullerene derivatives PTEG-1 and PP, and the small organic molecule used as dopant N-DMBI. The provided files are in GROMACS format (see GROMACS manu
