Fast clustering of equivalent structures in crystal structure prediction

Journal of Computational Chemistry

Volumn 18, Issue 8, 1997, Pages 1036-1042

  Van Eijck, Bouke P ^a   Kroon, Jan ^a  

^a UTRECHT UNIVERSITY   (Netherlands)

Author keywords

Crystal structure prediction; Equivalent structures; Fast clustering

Indexed keywords

EID: 0001260283     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199706)18:8<1036::AID-JCC7>3.0.CO;2-U     Document Type: Article

References (20)

1. A Gavezzotti, Acc. Chem. Res., 27, 309 (1994).
2. A. Gavezzoti, J. Am. Chem. Soc., 113, 4622 (1991)
3. H. R. Karfunkel and R. J. Gdanitz, J. Comput. Chem., 13, 1171 (1992).
4. H. R. Karfunkel and F. J. J. Leusen, Speedup, 6, 43 (1992).
5. H. R. Karfunkel, F. J. J. Leusen, and R. J. Gdanitz, J. Comput.-Aided Mater. Design, 1, 177 (1993).
6. J. R. Holden, Z. Du, and H. L. Ammon, J. Comput. Chem., 14, 422 (1993).
7. B. P. van Eijck, W. T. M. Mooij, and J. Kroon, Acta Crystallogr., B51, 99 (1995).
8. T. Shoda, K. Yamahara, K. Okazaki, and D. E. Williams, J. Mol. Struct., 333, 267 (1995).
9. K. D. Gibson and H. A. Scheraga, J. Phys. Chem., 99, 3765 (1995).
10. M. U. Schmidt, Ph.D. thesis, Technische Hochschule Aachen, Aachen, Germany, 1995.
11. N. Tajima, T. Tanaka, T. Arikawa, T. Sakurai, S. Teramae, and T. Hirano, Bull. Chem. Soc. Jpn., 68, 519 (1995).
12. A. Gavezotti, Acta Crystallogr., B52, 201 (1996).
13. A. M. Chaka, R. Zaniewski, W. Youngs, C. Tessier, and G. Klopman, Acta Crystallogr., B52, 165 (1996).
14. D. E. Williams, Acta. Crystallogr., A52, 326 (1996).
15. H. R. Karfunkel, B. Rohde, F. J. J. Leusen, R. J. Gdanitz, and G. Rihs, J. Comput. Chem., 14, 1125 (1993).
16. A. V. Dzyabchenko, Acta Crystallogr., B50, 414 (1994).
17. F. L. Hirschfeld, Acta Crystallogr., A24, 301 (1968).
18. E. Koch and W. Fischer, In International Tables for X-ray Crystallography, vol. A, T. Hahn, Ed., Kluwer, Dordrecht, 1989, p. 855.
19. A. V. Dzyabchenko, private communication.
20. W. F. van Gunsteren and H. J. C. Berendsen, GROMOS, Groningen molecular simulation package, University of Groningen, 1987.