Prediction of molecular crystal structures
(Gdanitz; Snoeyink)

The recent rapid development of computer technology, as well as of molecular modeling algorithms allow ab-initio prediction of molecular crystal structures. Starting with a given structure of a molecule, possible crystal structures are generated without reference to the crystal structures found experimentally. The present approach attempts to find the global minimum together with slightly higher local minima of the crystal's energy functions. This energy function is approximated using modern force fields. The atomic charges are obtained by fitting to the electrostatic potential, which is computed using quantum chemical methods. This method has been implemented and the software is commercially available but no academic code exists. The aim of this project is to further develop this method and to provide a public domain implementation. At a later stage, this method will be used to test the accuracy of state-of-the-art force fields and it will be applied to molecules of biological interest.