Prediction of possible molecular crystal structures using Monte-Carlo simulated annealing

(Bililign, Gdanitz)

This method [Chem. Phys. Lett. 190 (1992) 391] is of special interest for biochemical aspects of the solid state. Moreover, since the packing problem is a global optimization problem, it allows for a rigorous test of force fields, while local energy minimizations are not significant.