Skip to content

Commit

Permalink
Update joss_paper/paper.md
Browse files Browse the repository at this point in the history
Co-authored-by: Pascal Merz <pascal.merz@me.com>
  • Loading branch information
xiki-tempula and ptmerz authored Jun 3, 2024
1 parent 767e89f commit 5fe9ec9
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion joss_paper/paper.md
Original file line number Diff line number Diff line change
Expand Up @@ -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was not thoroughly tested and hard to integrate into modern workflows due to its monolithic design, and only supported outdated Python 2.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not thoroughly tested and hard to integrate into modern workflows due to its monolithic design, and only supported (now outdated) Python 2.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.
Expand Down

0 comments on commit 5fe9ec9

Please sign in to comment.