What is special about the Yeti force field ?
It features directional potential functions for H-bonds and metal-ligand interactions. The H-bond function includes terms for H···Acc distance, the Don-H···Acc angle and the deviation from the closest lone pair at the acceptor atom. The metal-center function allows for metal-ligand distance, symmetry and directionality at the metal center, LFSE and ionicity of the metal-ligand bond. In addition, it allows for dynamic ligand-metal charge transfer. Presently, the following symmetries are available: tetrahedron, square plane, square pyramid, trigonal bipyramid and octahedron. The force-field has been calibrated for Zn(II), Co(II), Cu(II), Ca(II), Mg(II), Ni(II), Fe(II), and Fe(III). Other metal ions may easily be added by the user. Cf. J.Am.Chem.Soc. 1990, 112, 4759–4767.
