(253an) Nusimm: A User-Friendly Cloud Based Web Interface for Performing Molecular Simulations

Fortunato, M. E., University of Florida
Colina, C. M., University of Florida
Developing cloud based applications can eliminate many issues developers can run into when deploying software to their end users. Requiring users to install software package dependencies can often deter or inhibit users from utilizing a potentially useful application that could significantly advance their research. Centralizing an application in the cloud removes the burden from end users to configure the computing environment required for the software to work efficiently. This successfully expands the potential user base for an application to more people including those that previously would not have attempted to use the application due to a lack of expertise in complex computational science techniques.
We have developed nusimm, a web application powered by the open-source molecular simulation platform pysimm and built on the NSF funded cloud computing platform provided by nanoHUB which was designed to make performing molecular simulations easier. Cloud computing tools on nanoHUB can be accessed using any modern web browser. Input for simulation tools are collected through a graphical user interface in your browser and sent to computers in the cloud which perform simulation, collect results, and display results back in your web browser with the option of downloading data to analyze on your own machine. Simulation sessions can also be shared between users to help facilitate collaboration and educate new researchers about simulation techniques without requiring users to have extensive knowledge about high performance computing.
nusimm has been used both at the undergraduate and graduate level in courses aimed at introducing students to molecular simulations. Students with little knowledge of computational science were able to learn about two different types of polymeric systems and compare structural properties such as N2 accessible surface area and pore size distributions. However nusimm provides not only teaching opportunities but also new avenues for research, collaboration with experimentalists, as well as a method to transparently demonstrate the reproducibility of previous work published in literature.