Web-based Metaprogrammable Frontend for Molecular Dynamics Simulations
english

Gergely Varga, Sara Toth, Christopher R. Iacovella, János Sallai, Péter Völgyesi, Ákos Lédeczi, Gabor Karsai, Peter T. Cummings
2013 Proceedings of the 3rd International Conference on Simulation and Modeling Methodologies, Technologies and Applications  
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
more » ... mize 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 setupincluding 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.
doi:10.5220/0004486401710178 dblp:conf/simultech/VargaTISVLKC13 fatcat:vwuqs3hhezhcrbavkrmwtgopom