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A radial distribution function-based open boundary force model for multi-centered molecules

Author

Listed:
  • Philipp Neumann

    (Technische Universität München, Department of Informatics, Boltzmannstraße 3, 85748 Garching, Germany)

  • Wolfgang Eckhardt

    (Technische Universität München, Department of Informatics, Boltzmannstraße 3, 85748 Garching, Germany)

  • Hans-Joachim Bungartz

    (Technische Universität München, Department of Informatics, Boltzmannstraße 3, 85748 Garching, Germany)

Abstract

We derive an expression for radial distribution function (RDF)-based open boundary forcing for molecules with multiple interaction sites. Due to the high-dimensionality of the molecule configuration space and missing rotational invariance, a computationally cheap, 1D approximation of the arising integral expressions as in the single-centered case is not possible anymore. We propose a simple, yet accurate model invoking standard molecule- and site-based RDFs to approximate the respective integral equation. The new open boundary force model is validated for ethane in different scenarios and shows very good agreement with data from periodic simulations.

Suggested Citation

  • Philipp Neumann & Wolfgang Eckhardt & Hans-Joachim Bungartz, 2014. "A radial distribution function-based open boundary force model for multi-centered molecules," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 25(06), pages 1-9.
    • Handle: RePEc:wsi:ijmpcx:v:25:y:2014:i:06:n:s0129183114500089
    DOI: 10.1142/S0129183114500089
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