forcefield id: 1
added on 2015-09-14 09:26:11
The CLAYFF force field is a partial charge model where the ions in the solid phases have charges which are only a fraction of their formal charge. The partial charges of the ions in the solid phase are assigned according to the Mulliken charge of electronic densities calculated by density functional theory (DFT). This description has been shown to give very good results for bulk structures of clays or titanium oxide.