GenIce: Hydrogen‐Disordered Ice Generator

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 plug...

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Detalles Bibliográficos
Autores principales: Matsumoto, Masakazu, Yagasaki, Takuma, Tanaka, Hideki
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Software News and Updates
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5725672/
https://www.ncbi.nlm.nih.gov/pubmed/29023825
http://dx.doi.org/10.1002/jcc.25077
Descripción
Sumario: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.

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