AmbeRouxWoo

To-Do

Include alchemlyb tools into the Free Energy Workflow: https://alchemlyb.readthedocs.io/en/latest/parsing.html

Integrate with your tools

Set up project integrations

Collaborate with your team

Invite team members and collaborators
Invite Friederike to participate in this endeavour and simone, emilia and patrick aswell.

Test and Deploy

Use the built-in continuous integration in GitLab.

Name		Name	Last commit message	Last commit date
Latest commit History 30 Commits
.ipynb_checkpoints		.ipynb_checkpoints
2023_09_13_12-20-42ARW_FE.tex		2023_09_13_12-20-42ARW_FE.tex
ABC_ARW.ipynb		ABC_ARW.ipynb
ARW_FE_analysis.ipynb		ARW_FE_analysis.ipynb
ARW_FE_analysis.py		ARW_FE_analysis.py
ARW_setup.ipynb		ARW_setup.ipynb
CalculatePiScore.ipynb		CalculatePiScore.ipynb
README.md		README.md
_.r		_.r
_p.r		_p.r
_pn.r		_pn.r
_pno.r		_pno.r
_pnoa.r		_pnoa.r
_pnoaus.r		_pnoaus.r
anchors.pdb		anchors.pdb
create_wooroux_env.sh		create_wooroux_env.sh
lig_rec.pdb		lig_rec.pdb

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AmbeRouxWoo

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Foly93/AmbeRouxWoo

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AmbeRouxWoo

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