Investigation and Parametrization of a Molecular Dielectric Function

The necessity for a dielectric function at the molecular level is investigated by energy minimization of amino acid crystals. A step function description of the dielectric function is developed and tested using several species of amino acid crystals, including two containing water of crystallization. Different sets of published parameters for the Lennard-Jones potential function are also compared. The necessity for a molecular dielectric function is discussed and comparisons are made between results obtained in the crystalline state and in previously reported solution studies.