Crystal Packing of Molecules

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Science  05 Feb 1965:
Vol. 147, Issue 3658, pp. 605-606
DOI: 10.1126/science.147.3658.605


The packing position of a molecule of known or assumed dimensions in a crystal can be found by minimizing the energy of the crystal with respect to molecular position by the method of steepest descent. Molecular flexibility can be introduced by allowing internal rotation about selected bonds. The method can be used to solve the diffraction phase problem in appropriate cases.