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An improved generalized AMBER force field (GAFF) for urea

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Abstract

We describe an improved force field parameter set for the generalized AMBER force field (GAFF) for urea. Quantum chemical computations were used to obtain geometrical and energetic parameters of urea dimers and larger oligomers using AM1 semiempirical MO theory, density functional theory at the B3LYP/6-31G(d,p) level, MP2 and CCSD ab initio calculations with the 6-311++G(d,p), aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets, and with the CBS-QB3 and CBS-APNO complete basis set methods. Seven different urea dimer structures were optimized at the MP2/aug-cc-pVDZ level to obtain accurate interaction energies. Atomic partial charges were calculated at the MP2/aug-cc-pVDZ level with the restrained electrostatic potential (RESP) fitting approach. The interaction energies computed with these new RESP charges in the force field are consistent with those obtained from CCSD and MP2 calculations. The linear dimer structure calculated using the force field with modified geometrical parameters and the new RESP charge set agrees well with available experimental data.

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Acknowledgments

This work was supported by the Deutsche Forschungsgemeinschaft as part of the project PE 42710-2 and the Excellence Cluster Engineering of Advanced Materials. We also thank Matthias Hennemann, Christof Jäger and Frank Beierlein for their support.

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Authors and Affiliations

  1. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstr. 25, 91052, Erlangen, Germany

    Gül Altınbaş Özpınar & Timothy Clark

  2. Engineering of Advanced Materials, University of Erlangen-Nürnberg, Nägelsbachstr. 49b, 91052, Erlangen, Germany

    Gül Altınbaş Özpınar, Wolfgang Peukert & Timothy Clark

  3. Department of Chemistry, Faculty of Arts and Sciences, University of Marmara, Göztepe Campus, 34722, Istanbul, Turkey

    Gül Altınbaş Özpınar

  4. Lehrstuhl für Feststoff- und Grenzflächenverfahrenstechnik, Cauerstraße 4, 91058, Erlangen, Germany

    Wolfgang Peukert

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  1. Gül Altınbaş Özpınar
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Correspondence to Timothy Clark.

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Özpınar, G.A., Peukert, W. & Clark, T. An improved generalized AMBER force field (GAFF) for urea. J Mol Model 16, 1427–1440 (2010). https://doi.org/10.1007/s00894-010-0650-7

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