rapid estimation of ion-pair dissociation constants
quick-fuoss is an open-source Python 3 program designed to allow for quick estimation of ion-pair dissociation constants.
To run, quick-fuoss requires only the name of the cation and anion and the dielectric constant of the solvent in question.
Alternatively, .xyz files can be supplied.
quick-fuoss requires a working installation of cctk, which does most of the heavy lifting.
For more information, see the blog post.
quick-fuoss was written by Corin Wagen (Harvard University). Please email cwagen@g.harvard.edu with any questions or bug reports.
Wagen, C.C. quick-fuoss 2020, www.github.com/corinwagen/quick-fuoss.
This project is licensed under the Apache License, Version 2.0. Please see LICENSE for full terms and conditions.
Copyright 2020 by Corin Wagen