Angle-resolved effective potentials for disk-shaped molecules.

  title={Angle-resolved effective potentials for disk-shaped molecules.},
  author={T. Heinemann and K. Palczynski and J. Dzubiella and S. Klapp},
  journal={The Journal of chemical physics},
  volume={141 21},
  • T. Heinemann, K. Palczynski, +1 author S. Klapp
  • Published 2014
  • Physics, Chemistry, Medicine
  • The Journal of chemical physics
  • We present an approach for calculating coarse-grained angle-resolved effective pair potentials for uniaxial molecules. For integrating out the intramolecular degrees of freedom we apply umbrella sampling and steered dynamics techniques in atomistically-resolved molecular dynamics (MD) computer simulations. Throughout this study we focus on disk-like molecules such as coronene. To develop the methods we focus on integrating out the van der Waals and intramolecular interactions, while… CONTINUE READING
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