PHYS 543 |
| Accurate and efficient modeling of intermolecular exchange-repulsion (XR) interactions is essential for the development of force field methods. The two-parameter exponential function C•exp(-A•r) has been widely used for this purpose, and is adapted in this work to model XR interactions between localized molecular orbitals (LMO). The two parameters C and A for a pair of LMOs in two molecules are automatically determined according to the sizes, shapes, kinetic energies, potential energies, phases and densities of the LMOs. The intermolecular XR interactions obtained as the sum of the pairwise LMO XR interactions are compared very well to Morokuma interaction analysis for a variety of molecular systems. The transferability of the LMO parameters C and A for amino acid residues in different conformations is also studied. |
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PHYS Poster Session - General Theory
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster
Division of Physical Chemistry |