Novel Algorithm to Generate Hydrogen-Disordered Ice Structures

Last update: June 13, 2021

A new paper from our group has been published.

Matsumoto, Masakazu, Takuma Yagasaki, and Hideki Tanaka. 2021. "Novel Algorithm to Generate Hydrogen-Disordered Ice Structures ." Journal of Chemical Information and Modeling,

There is a growing demand for computer simulations of ice, which is composed of a large number of molecules, to study the behavior of molecules dissolved in small amounts in ice and to search for new crystal structures.

Unlike ordinary crystals, the water molecules in ice crystals are not oriented in the same way. In order to handle ice in computer simulations, it is necessary to generate crystal structures with randomized molecular orientations in an appropriate manner.

We have devised a new ice structure generation algorithm that is much faster than previous ones, and the difference is more pronounced for structures with a larger number of molecules. In principle, it would be the fastest algorithm. This algorithm is available in the latest version of GenIce ice structure generation software.