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Integrating waterEntropy into CodeEntropy #104

@harryswift01

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@harryswift01

We are planning to integrate the waterEntropy into CodeEntropy to enable entropy calculations specifically for water systems. This integration will involve the following steps:

  • Update the default selection_string in CodeEntropy to exclude water molecules by default if the user specifies they want to use waterEntropy
  • Call the get_interfacial_water_orient_entropy function from waterEntropy for computing interfacial water orientation entropy.
  • Verify the current treatment of water in CodeEntropy and determine whether entropy calculations for water are already supported or require modification.

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