Over the past three years we have been developing a new approach for the modelling and simulation of complex fluids. This approach is based on a multiscale hybrid scheme, in which two or more contiguous subdomains are dynamically coupled together. One subdomain is described by molecular dynamics while the other is described by continuum fluid dynamics; such coupled models are of considerable importance for the study of fluid dynamics problems in which only a restricted aspect requires a fully molecular representation. Our model is representative of the generic set of coupled models whose algorithmic structure presents interesting opportunities for deployment on a range of architectures including computational grids. Here we describe the implementation of our HybridMD code within a coupling framework that facilitates flexible deployment on such architectures.
One contribution of 27 to a Theme ‘Scientific Grid computing’.
↵This operation can be optimized by maintaining a neighbour list (such as Verlet) for particles within the overlapping region.
↵The tag has to be unique for each field of a model with direction ‘IN’ and each field with direction ‘OUT’.
↵The name could be different in each specification. An ‘IN’ field in one model is linked with an ‘OUT’ field in another model in the composition metadata.
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