Application of Sensitivity Analysis to the Establishment of Intermolecular Potential Functions

The demands for accurate potential energy functions have increased synergistically with the sophistication and application of molecular modeling techniques. This study explored the utility of sensitivity analysis in the development and validation of potential energy functions. In particular, an intermolecular force field derived by fitting crystallographic data was examined using the methodology. The analysis was found to be very valuable in elucidating the relationship between the observables used in the fit and the resulting parameters. In addition, the method is shown to be useful as a quantitative probe for locating inaccuracies in the derived potential field.