A Correlation Method for Deriving UA Intra-Molecular Potentials from AA Molecular Dynamics Simulations: Application to Alkanes

United-Atom (UA) force fields are usually constructed using a Boltzmann-inverse method based on distributions obtained from Monte-Carlo simulations. A new method of constructing UA force fields from All-Atom (AA) molecular dynamics simulations is proposed. In this method, one determines time correla...

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Hauptverfasser:	Monasse, Bernard, Boussinot, Frédéric
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Chemical Physics Physics - Statistical Mechanics
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