Journal of Computational Chemistry
Journal of Computational Chemistry
3 years ago

GenIce: Hydrogen-Disordered Ice Generator

GenIce: Hydrogen-Disordered Ice Generator
Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka
GenIce is an efficient and user-friendly tool to generate hydrogen-disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins. The algorithm certifies that the generated structures are completely randomized hydrogen-disordered networks obeying the ice rule with zero net polarization. © 2017 The Authors Journal of Computational Chemistry Published by Wiley Periodicals, Inc. GenIce is an efficient and user-friendly tool to generate hydrogen-disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/jcc.25077

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