Efficient parametrization of complex molecule-surface force fields

Gao, David Z., Federici Canova, Filippo, Watkins, Matthew B. and Shluger, Alexander L. (2015) Efficient parametrization of complex molecule-surface force fields. Journal of Computational Chemistry, 36 (16). pp. 1187-1195. ISSN 0192-8651


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We present an efficient scheme for parametrizing complex molecule-surface force fields from ab initio data. The cost of producing a sufficient fitting library is mitigated using a 2D periodic embedded slab model made possible by the quantum mechanics/molecular mechanics scheme in CP2K. These results were then used in conjunction with genetic algorithm (GA) methods to optimize the large parameter sets needed to describe such systems. The derived potentials are able to well reproduce adsorption geometries and adsorption energies calculated using density functional theory. Finally, we discuss the challenges in creating a sufficient fitting library, determining whether or not the GA optimization has completed, and the transferability of such force fields to similar molecules. © 2015 Wiley Periodicals, Inc.

Keywords:Adsorption, Genetic algorithms, Molecular modeling, Molecules, Optimization, Quantum theory, Adsorption energies, Adsorption geometries, Complex molecules, Efficient schemes, Force fields, Organic molecules, QM/MM, Quantum mechanics/molecular mechanics, Density functional theory, NotOAChecked
Subjects:F Physical Sciences > F165 Biomolecular Chemistry
Divisions:College of Science > School of Mathematics and Physics
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ID Code:17693
Deposited On:08 Apr 2016 09:47

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