diff --git a/joss_paper/paper.md b/joss_paper/paper.md index be908a29..242d3079 100644 --- a/joss_paper/paper.md +++ b/joss_paper/paper.md @@ -111,7 +111,7 @@ Statistical mechanical estimators are available to extract free energies and the *alchemlyb* implements modular building blocks to simplify the process of extracting crucial thermodynamic insights from molecular simulations in a uniform manner. *alchemlyb* succeeds the widely-used but now deprecated [`alchemical-analysis.py` tool](https://github.com/MobleyLab/alchemical-analysis) [@klimovich2015guidelines], which combined pre-processing, free energy estimation, and plotting in a single script. -`alchemical-analysis.py` was not thoroughly tested and hard to integrate into modern workflows due to its monolithic design, and only supported outdated Python 2. +`alchemical-analysis.py` was not thoroughly tested and hard to integrate into modern workflows due to its monolithic design, and only supported (now outdated) Python 2. *alchemlyb* improves over its predecessor with a modular, function based design and thorough testing of all components using continuous integration. Thus, *alchemlyb* is a library that enables users to easily use well-tested building blocks within their own tools while additionally providing examples of complete end-to-end workflows. This innovation enables consistent processing of free energy data from diverse simulation packages, facilitating streamlined comparison and combination of results.