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Change in the shape of box passes

โœ Scribed by B. M. Ilyukovich; S. E. Merkur'ev

Book ID
112389976
Publisher
Springer US
Year
1966
Tongue
English
Weight
54 KB
Volume
10
Category
Article
ISSN
0026-0894

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In molecular simulations with periodic boundary conditions the computational box may have five different shapes: triclinic; the hexagonal prism; two types of dodecahedrons; and the truncated octahedron. In this article, we show that every molecular simulation, formulated in one of these boxes, can b