THE CONSISTENT FORCE-FIELD .5. PEF95SAC - OPTIMIZED POTENTIAL-ENERGY FUNCTION FOR ALCOHOLS AND CARBOHYDRATES

A new empirical molecular mechanics force field, PEF95SAC, has been de veloped for model alcohols and carbohydrates using the optimization pr ogram CFF (The Consistent Force Field). It can be transferred to most scientific and commercial molecular mechanics programs. From a total s et of 142 parameters, 110 were previously optimized on experimental da ta for hydrocarbons and ethers, and 32 related to alcohols and carbohy drates are optimized in this work. Data included in the optimization d atabase encompass molecular structures in gaseous and crystalline phas es, unit cells, and vibrational spectra. Other categories of data such as equilibrium constants are used for comparison after optimization. Calculations on the crystalline phase utilize convergent lattice summa tion. Bond deformation is described with Morse functions. Resulting ca lculated properties are of such quality that PEF95SAC should be useful in a broader context, and be applicable to gases as well as solids. T he ab initio charges used in the force field are quite similar to thos e used by most established water potentials so that also realistic con densed phase molecular dynamics simulations are also within the scope.