Published February 13, 2024 | Version v1
Dataset Open

Unraveling the hydration shell structure and dynamics of group 10 aqua ions

Authors/Creators

  • 1. ROR icon Rutgers University–Newark

Contributors

  • 1. ROR icon Rutgers University–Newark

Description

1. Input and part of the output file of the sDFT AIMD simulation. The MD simulation script files are provided. Input and output files of 2 subsystems are included. 
 
2. MD trajectory analysis input and output files are also provided. Including radial distribution function, structural function and angular distribution function.

Files

MD-simulation.zip

Files (211.8 MB)

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md5:652432f71558be6d6af4741fc088133a
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Additional details

Dates

Updated
2024-02-13
MD dynamic simulation and analysis files