Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons

Träg J, Zahn D (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Book Volume: 25

Article Number: 39

Journal Issue: 2

DOI: 10.1007/s00894-018-3911-5

Abstract

We present improved molecular mechanics models for perfluorocarbons and mixed hydro- and fluorocarbons, based on the GAFF2 force field. Benchmarking was performed for a series of single molecule geometries and for condensed phases, namely self-assembled monolayers comprising perfluoro-octadecane phosphonic acids. From this, considerable improvement of the torsion angles is demonstrated. Apart from structural characterization, we also illustrate the implications of the old and new GAFF2-type models for mechanical properties by mimicking self-assembled monolayer indentation.

Authors with CRIS profile

Johannes Träg Lehrstuhl für Theoretische Chemie Dirk Zahn Professur für Theoretische Chemie

How to cite

APA:

Träg, J., & Zahn, D. (2019). Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons. Journal of Molecular Modeling, 25(2). https://dx.doi.org/10.1007/s00894-018-3911-5

MLA:

Träg, Johannes, and Dirk Zahn. "Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons." Journal of Molecular Modeling 25.2 (2019).

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