functions for solvation shell manipulation

HouGroup / mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.

https://mdgo.readthedocs.io/

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functions for solvation shell manipulation #1

Closed orionarcher closed 3 years ago

orionarcher commented 3 years ago

several functions for analyzing solvation structure leveraging MDanalysis' atom selection language. Might be useful while developing other analysis functions.