Web-based Metaprogrammable Frontend for Molecular Dynamics Simulations

TitleWeb-based Metaprogrammable Frontend for Molecular Dynamics Simulations
Publication TypeConference Paper
Year of Publication2013
AuthorsVarga, G., S. Toth, C. R. Iacovella, J. Sallai, P. Volgyesi, A. Ledeczi, and P. T. Cummings
Refereed DesignationRefereed
Conference Name3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications (SIMULTECH)
Date Published07/2013
Conference LocationReykjavik, Iceland

Molecular dynamics simulators are indispensable tools in the arsenal of chemical engineers and material
scientists. However, they are often difficult to use and require programming skills as well as deep
knowledge of both the given scientific domain and the simulation software itself. In this paper, we describe
a metaprogramming approach where simulator experts can create a library of simulation components and
templates of frequently used simulations. Domain experts, in turn, can build and customize their own
simulations and the required input for the various supported simulators is automatically synthesized. The
web-based environment also supports setting up a suite of simulation jobs, for example, to carry out
automated parameter optimization, via a visual programming environment. The entire simulation setup –
including the various parameters, the version of tools utilized and the results – is stored in a database to
support searching and browsing of existing simulation outputs and facilitating the reproducibility of
scientific results.

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