Crystallography Reports

, Volume 50, Issue 2, pp 335–337

New force field for molecular simulation and crystal design developed based on the “data mining” method

  • D. W. M. Hofmann
  • L. N. Kuleshova
Crystallographic Software

DOI: 10.1134/1.1887910

Cite this article as:
Hofmann, D.W.M. & Kuleshova, L.N. Crystallogr. Rep. (2005) 50: 335. doi:10.1134/1.1887910


The Data Mining algorithm is used to analyze the information of the Cambridge Structural Database (CSD) with the aim to develop a force field which describes intermolecular interactions. The force-field parameters obtained are successfully tested in calculations of sublimation energy; in construction of polar crystals; in prediction of crystal packings, including predictions based on X-ray powder diffraction data; and in prognosis of protein-ligand interactions and stability of polymorphs. The parametrization developed may also be used in other programs. The parameters are given for all the atomic species encountered in the CSD together with the instructions for their use.

Copyright information

© Pleiades Publishing, Inc. 2005

Authors and Affiliations

  • D. W. M. Hofmann
    • 1
  • L. N. Kuleshova
    • 2
  1. 1.University of Frankfurt on MainFrankfurt on MainGermany
  2. 2.Nesmeyanov Institute of Organoelement CompoundsRussian Academy of SciencesMoscowRussia

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