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

23 Jan 2020 Monasse Bernard Boussinot Frédéric

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... (read more)

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  • CHEMICAL PHYSICS
  • STATISTICAL MECHANICS