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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_entropyfunction 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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