Artículos de revistas
Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field
Seonah, Kim; Orendt, Anita M.; Ferraro, Marta Beatriz; Facelli, Julio C.; Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field; John Wiley & Sons Inc; Journal Of Computational Chemistry; 30; 13; 10-2009; 1973-1985
Orendt, Anita M.
Ferraro, Marta Beatriz
Facelli, Julio C.
This article describes the application of our distributed computing framework for crystal structure prediction (CSP) the modified genetic algorithms for crystal and cluster prediction (MGAC), to predict the crystal structure of flexible molecules using the general Amber force field (GAFF) and the CHARMM program. The MGAC distributed computing framework includes a series of tightly integrated computer programs for generating the molecule's force field, sampling crystal structures using a distributed parallel genetic algorithm and local energy minimization of the structures followed by the classifying, sorting, and archiving of the most relevant structures. Our results indicate that the method can consistently find the experimentally known crystal structures of flexible molecules, but the number of missing structures and poor ranking observed in some crystals show the need for further improvement of the potential. © 2009 Wiley Periodicals, Inc.