QligFEP v2.1.0

What's Changed

• Merge modsim benchmark by @jesperswillem in #1
• Prot lig bench by @ChielJespers in #2
• Qmap fep merge by @jesperswillem in #3
• Bootstrap changes by @ChielJespers in #5
• Cycle closure by @jesperswillem in #6
• Refactor src by @ChielJespers in #7
• Dockerfile by @ChielJespers in #8
• qifort Dockerfile by @jesperswillem in #9
• Added qdyn_test to makefile, ugly but works by @jesperswillem in #10
• Updates from main by @jesperswillem in #11
• Shake settle by @jesperswillem in #12
• Merging latest main into qligfep-refactor by @jesperswillem in #13
• New tests by @jesperswillem in #20
• Charge groups by @jesperswillem in #21
• Refactor/qligfep-david by @David-Araripe in #23
• Update/tutorials by @David-Araripe in #24
• Add qprep & cog CLIs by @David-Araripe in #25
• Update tutorials & small fixes by @David-Araripe in #33
• Incorporate ligand alignment features and visualization by @David-Araripe in #34
• Tutorial & pdb_to_amber updates by @David-Araripe in #36
• Dynamically calculate water droplet density taking lipid atoms into account by @David-Araripe in #38
• update amberff usage & other improvements by @David-Araripe in #39
• Lipid21 params by @David-Araripe in #41
• Delete benchmark-data-shevsea directory by @jesperswillem in #52
• Improve README before the new release tag by @David-Araripe in #53

More detail on the changes included in QligFEP v2.1.0 is shown on PR #39

New Contributors

• @David-Araripe made their first contribution in #23

Full Changelog: https://github.com/qusers/Q/commits/v2.1.0