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Some scripts for preparing the wedge and slit structures of silver iodide.
This code analyse the simulation output of ice nucleation in wedge systems.
This algorithm can identify the structure of ice in the output of molecular dynamics simulations. (Golnaz Roudsari, Farshad G. Veshki, Bernhard Reischl, and Olli H. Pakarinen The Journal of Physical Chemistry B 2021 125 (15), 3909-3917 DOI: 10.1021/acs.jpcb.1c01926)
Calculating nucleation rate for GROMACS simulation output. This model is based on Cox et al. paper. (Cox, S. J., Kathmann, S. M., Slater, B., and Michaelides, A.: Molecular Simulations of Heterogeneous Ice Nucleation. I. Controlling Ice Nucleation Through Surface Hydrophilicity, J. Chem. Phys., 142, 184 704, https://doi.org/10.1063/1.4919714, 2015)
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