Elements fileΒΆ

The elements_db file holds all the elements known to UFF. Keep in mind that these are not the MMAtomTypes, but pure chemical elements. The table contains for every element: atomic number, symbol, minimal valence number, maximum valence number, minimal bond order, maximal bond order. The data in the elements_db is mainly used for cleaning up the Pauling bond orders guessed by UFF, and will probably not need to be modified. However, if you want to, you can change the elements file used by UFF in your input:

    elementsfile /path/to/the/new/file/myelements_db