Force Field Minimization: Domain Decomposition, Positive Definite Functions, and Wavelets

Abstract

In force field calculations the 3D-structure of macromolecules is computed by minimization of the total internal energy. The large numberof degrees of freedom causes numerical problems in the optimization procedure evenfor relatively small molecules. The number of free variables is reduced by a domain decomposition method assembling certain groups of atoms into configurational structures with considerably less degrees of freedom. To reduce the amount of computations necessary for a prescribed accuracy, approximations to the energy function with respect to these variables are constructed using methods from the theory of splines, wavelets, and positive definite functions.