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
Contributors
jesperswillem, ChielJespers, and David-Araripe