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GenIce: Hydrogen‐Disordered Ice Generator
Author(s) -
Matsumoto Masakazu,
Yagasaki Takuma,
Tanaka Hideki
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25077
Subject(s) - clathrate hydrate , hydrogen , plug in , computer science , hydrate , molecule , generator (circuit theory) , crystal structure , spin ice , computational science , crystallography , chemistry , materials science , physics , operating system , thermodynamics , quantum mechanics , power (physics) , organic chemistry , magnetic monopole
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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