nanoHUB user Simulation Interface for Molecular Modeling


nuSIMM is a tool built at designed to facilitate the “synthesis in the computer” of materials and characterizes them requiring only building-block atomic information. Built as a web application, nuSIMM can be accessed using only your browser and provides a user friendly interface to assist in setting up parameters for molecular simulations. Additionally, because the tool is built on the infrastructure provided by nanoHUB, simulations can be performed on high performance computing clusters at Purdue.

If you’re just getting started using the tool, take a look at our nuSIMM tutorial series.

The tool consists of three independent modules. The first module, Polymerization, assists in generating virtual polymeric materials using the Polymatic algorithm. Polymatic is implemented using the computational algorithm published by Abbott and Colina (2013) and freely available Polymatic open-source code.

The second module, Equilibration, can be used to equilibrate a low density system to a realistic density for a given temperature and pressure in an entirely predictive manner using a compression/decompression simulation procedure described by Larsen, Lin, Hart and Colina (2011).

These two steps are often used in conjunction to design nanoporous polymeric materials for which the third module, Characterization, offers structural characterization capabilities implemented using Poreblazer v2.0 developed in the Sarkisov research group and published by Sarkisov and Harrison (2011).


Michael Fortunato; Lauren Abbott; Kyle E Hart; Coray Colina (2015), “nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling,” (DOI: 10.4231/D3ZP3W18X).