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Kick: Constraining a stochastic search procedure with molecular fragments
Author(s) -
Addicoat Matthew A.,
Metha Gregory F.
Publication year - 2008
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.21026
Subject(s) - range (aeronautics) , extension (predicate logic) , potential energy surface , computer science , energy (signal processing) , molecule , statistical physics , computational chemistry , chemistry , algorithm , physics , materials science , quantum mechanics , organic chemistry , composite material , programming language
Abstract An extension of the Kick program developed by Bera et al. (J Phys Chem A 2006, 110, 4287) is described in which chemically sensible molecular fragments are used in an automated stochastic search algorithm. This results in a vastly reduced region of the potential energy surface which can be explored very quickly. We present use of this modified algorithm to the search for low‐lying isomers, and we present candidates for the global energy minimum, for a range of chemical systems. We highlight the usefulness of this procedure for exploring reactions of molecules with transition metal clusters and to the microsolvation of a small dipeptide. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009