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README

  • The input file examples in this repository have been verified to work with PaCS-Toolkit version 1.0, which was used in J Phys Chem B, 128, 3631 (2024).
  • Please note the following:
    • In version 1.1 and later, new options may have been added.
    • The inputs in this repository might not work as expected in newer versions.
  • For the latest information, please refer to the documentation and code.

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Example of input files for PaCS-Toolkit

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