van Eijck BP

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The UPACK program for crystal structure prediction was extended to allow the possibility of more than one molecule in the asymmetric unit. A search method was developed where the essential parameters (including torsional angles of hydroxyl groups) take random values. Energy minimization and clustering then lead to a list of hypothetical structures. In a(More)
A collaborative workshop was held in May 1999 at the Cambridge Crystallographic Data Centre to test how well currently available methods of crystal structure prediction perform when given only the atomic connectivity for an organic compound. A blind test was conducted on a selection of four compounds and a wide range of methodologies representing, the(More)
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