# A well defined title MOLECULE1-TITLE = Cobalt(III)_hexammin # CobaltIII & 6 NH3 molecules MOLECULE1-TOTCHARGE = 3 # Co 27 [Ar].3d7.4s2 // CoIII [Ar].3d6 # A low spin system is requested for [Co(NH3)6]3+ # (instead of the high spin one) # (i. e. compare the energy value obtained when using SPINMULT = 5) # With MOLECULE1-SPINMULT = 1 the default option is kept (not useful) MOLECULE1-SPINMULT = 1 # Activate the INTRA-MCC1 keyword to get an atomic charge value = 3.0 for the Cobalt atom # (In that case one generally wants to avoid a 'covalently' bound Cobalt complex) # '25' is the 25th atom in the Mol_red1.pdb input file; i.e. the index = 25 # MOLECULE1-INTRA-MCC1 = 3.0 | 25 | Keep # Activate this keyword to generate a 'covalently' bound Cobalt complex to its ligands # (i. e. six Co-N covalent bonds are created in the force field library file) # CO-RAD4TOP = 1.8