SENSITIVITY OF MOLECULAR-STRUCTURE TO INTRAMOLECULAR POTENTIALS

This paper applies sensitivity analysis methodology to molecular mechanics calculations. Both potential parameter sensitivity coefficients and Green's function sensitivity coefficients are developed. These sensitivities, respectively, show the relationship between the potential and molecular structure as well as reveal how the structure in one region of a molecule is related to that in another area of the molecule. Examples of acetaldehyde and propanal, where the sensitivites are depicted graphically, illustrate the sensitivity methodology. The sensitivities reflect the symmetry and complexity of the molecule being studied. Even in these simple illustrations nonbonded sensitivity behavior is evident.