Subject: CCL: crystal packing calculations

From: "Prof. Leslie Glasser" <[email-masked]>
Date: Tue, 25 Feb 1997 11:00:49 +0000 (WET)

Further potentially useful references to crystal packing attempts:

'Ab initio Prediction of Polymorphs', FJJ Leusen, J Cryst. Growth (1996)
166(1-4), 900-3  - a brief review and some recent applications.

'Predicting the Crystal Structure of Organic Molecular Materials', AM
Chaka, et al., Acta Cryst. (1996) B52(1), 165-183 - describes a new
program for rigid molecules, which selectively searches only the most
likely 13 space groups (a la Kitaigorodskii).

'Calculations on Crystal Packing of a Flexible Molecule:  Leu-Enkephalin'
L Glasser and HA Scheraga, J Mol Biol. (1988) 199, 513-524 - an early
trial-and-error attempt (a la Kitaigorodskii) at packing a flexible
molecule, and the consequences of H-bonding. 

Leslie 
(Prof) L. Glasser      [email-masked] 
[Dept. Chemistry, Univ. Witwatersrand, Johannesburg, S. Africa]

   Mailing address until July, 1997:   
      Chemical Crystallography, Inorganic Chemistry Lab.,
      9 Parks Road, Oxford OX1 3QS, England
      Tel: Intl + 44 1865 270 832  FAX: Intl + 44 1865 272 699

Institutional address:                
Royal Institution of Great Britain     Tel: Intl + 44 + 171-409-2992
21 Albemarle St.,                      FAX: Intl + 44 + 171-629-3569
London W1X 4BS, UK                       E-mail: [email-masked]