nusimm

nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling. This tool is designed to facilitate the “synthesis in the computer” of materials and characterize them requiring only building-block atomic information. 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).

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References in zbMATH (referenced in 1 article )

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  1. Michael E. Fortunato, Coray M. Colina: pysimm: A python package for simulation of molecular systems (2017) not zbMATH