Supra-Atomic Coarse-Grained GROMOS Force Field for Aliphatic Hydrocarbons in the Liquid Phase

A supra-atomic coarse-grained (CG) force field for liquid n-alkanes is presented. The model was calibrated using experimental thermodynamic data and structural as well as energetic properties for 14 n-alkanes as obtained from atomistic fine-grained (FG) simulations of the corresponding hydrocarbons...

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Veröffentlicht in:	Journal of chemical theory and computation 2015-07, Vol.11 (7), p.2925-2937
Hauptverfasser:	Eichenberger, Andreas P, Huang, Wei, Riniker, Sereina, van Gunsteren, Wilfred F
Format:	Artikel
Sprache:	eng
Schlagworte:	Hydrocarbons - chemistry Lipids - chemistry Molecular Dynamics Simulation Molecular Structure Thermodynamics
Online-Zugang:	Volltext
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