Orientational Entropy for Molecules Other Than Water

[ioanaapapa]

Orientational entropy of molecules other than water - orientational entropy is only implemented for interfacial water molecules at present.

• find neighbours per residue using RAD
• implement orientational entropy for proteins/ligands using eq. from Higham et al.,2018 (10.1080/00268976.2018.1459002)

[jkalayan]

RAD shell entropy code can be imported from the waterEntropy package. Have a look at source code and docs for this here: https://waterentropy.readthedocs.io/en/latest/_modules/waterEntropy/neighbours/RAD.html#get_RAD_shell
This can be extended for use with larger molecules and currently, RAD is used at the united-atom level.