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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 , computer science , hydrate , plug in , generator (circuit theory) , molecule , computational science , crystal structure , crystallography , chemistry , materials science , physics , thermodynamics , operating system , power (physics) , organic chemistry
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.