/Wateropti

Supporting data for wateropti paper

Primary LanguagePython

wateropti

Supporting data for the paper: "Lessons learned from multi-objective automatic optimizations of classical three-site rigid water models using microscopic and macroscopic target experimental observables" (https://pubs.acs.org/doi/10.1021/acs.jced.3c00538)

Zenodo folder contaning code with analysis for computation of observables and example of optimization conducted is present at the following link: https://zenodo.org/records/10257206