INTERACTIVE GRAPHICAL OPTIMIZATION OF POTENTIAL-ENERGY FUNCTION PARAMETERS IN THE CONSISTENT FORCE-FIELD

The performance of a molecular mechanics force field depends on the form of its potential energy function as well as on their parametrization. In the consistent force field (CFF), the fundamentally empirical nature of potential energy functions is recognized by their refinement through optimization which is an integral part of the CFF concept. A graphical interface to the optimization algorithm has been developed with the dual purposes of compressing large amounts of numerical data into one intuitive comprehensible picture of the residue functions and giving the user interactive control of the optimization process. The principles of force field optimization are outlined, with emphasis on the design and realization of the graphical interface.