In Figure , transfer free energies for each fragment are shown. The free energies from the coarse-grained fragments are plotted against reference values from COSMO-RS . Here, dotted lines represent a free energy deviation from the reference of k B T ≈ 2.479 kJ mol -1 . Points between these lines represent a very good agreement between the calculated and reference-free energy values . Matching transfer free energies is one important criterion for accurately parametrizing molecules for the Martini force field . In principle, this could have been done with automated tools Figure :