Abstract
To remove problematic, high frequency degrees of freedom from a molecular model, modellers often use rigid body dynamics. The method also has additional benefits, for example it allows molecular charge distributions to be conveniently represented by multipolar moments. Rigid bodies are a well established feature within DL_POLY_ Classic (formerly known as DL_POLY_2), which employs the replicated data parallelisation methodology. This paper briefly describes the RB formalism and outlines the strategy for its implementation in DL_POLY_4 (formerly known as DL_POLY_3), which uses a very different form of parallelism, namely domain decomposition.
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Todorov, I., Ellison, L., Smith, W. (2013). Rigid Body Molecular Dynamics within the Domain Decomposition Framework of DL_POLY_4. In: Malyshkin, V. (eds) Parallel Computing Technologies. PaCT 2013. Lecture Notes in Computer Science, vol 7979. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-39958-9_40
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DOI: https://doi.org/10.1007/978-3-642-39958-9_40
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-39957-2
Online ISBN: 978-3-642-39958-9
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