IMPROVEMENT OF THE PACKING ENERGY MINIMIZ ATION METHOD FOR POLYMERS

The packing energy minimization method using the internal coordinates as variable parameters was improved as follows; van der Waals, electro static, and hydrogen bond energies were included in the energy functio ns, and unit cell parameters were also introduced as the energy minimi zing parameters. The applicability of this improved method was examine d with respect to the crystal structures of poly(ethylene oxide) and p olyethylene.