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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_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.
We are planning to integrate the waterEntropy into
CodeEntropyto enable entropy calculations specifically for water systems. This integration will involve the following steps:waterEntropyget_interfacial_water_orient_entropyfunction from waterEntropy for computing interfacial water orientation entropy.