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Crystal structure predictions using five space groups with two independent molecules. The case of small organic acids
Author(s) -
Van Eijck Bouke P.
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10042
Subject(s) - space (punctuation) , crystal (programming language) , space group , molecule , crystal structure , organic molecules , group (periodic table) , chemistry , crystallography , computational chemistry , computer science , organic chemistry , physics , x ray crystallography , quantum mechanics , diffraction , programming language , operating system
Crystal structure generations with two independent molecules have been performed for a series of carboxylic acids, using a slightly modified version of the OPLS force field. It was found that in this way the experimental structures with one independent molecule were produced as special cases, except for the molecules with four or more internal degrees of freedom. This work shows that a search with two independent molecules in only five space groups, although costly in computer power, can automatically also find structures with one independent molecule in many supergroups. Considering the observed abundances of structural classes, such a search should cover more than 95% of the possible homomolecular crystal structures. © 2002 Wiley Periodicals, Inc. J Comput Chem 4: 456–462, 2002; DOI 10.1002/jcc.10042