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A coarse graining approach in molecular simulations: fuzzy potentials

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A new representation for interaction potential functions is presented. Unlike the orthodox approaches, the potential function is not a fixed function in terms of internuclear coordinates but a probabilistic one which contains information over a wide range of angular degrees of freedom. It is shown that such approaches can provide practical solutions for bulk systems of high density.

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Istanbul Technical University

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Chemistry

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ARI Bulletin of the Istanbul Technical University

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