A new molecular-dynamics based approach for molecular crystal structure search -: art. no. 051108

A new molecular-dynamics based approach is proposed to search for candidate crystal structures of molecular solids. The procedure is based on the observation of spontaneous transitions between ordered and disordered states in molecular-dynamics simulations of an artificial periodic system with a small unit cell. In such a way only the most stable structures are automatically selected. The method can be applied to the solution of crystal structures from low-quality or very complex diffraction data. Tests are presented for H2O-ice polymorphs. (C) 2005 American Institute of Physics.