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Commits on Dec 5, 2025

• small fix on the tutorial & add figure with the perturbation mapping displayed

  David-Araripe

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Commits on Dec 3, 2025

• Merge pull request #66 from qusers/improve/readme-2

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  David-Araripe

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  269525c

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• remove the duplicated example statement

  David-Araripe

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• adapt the part mentioning the benchmarks

  David-Araripe

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  7ae4afd

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• fix markdown hyperlink

  David-Araripe

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• add section on compiling for local usage

  David-Araripe

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• make things clearer

  David-Araripe

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• Instructions for setting up on other HPC systems

  David-Araripe

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Commits on Nov 20, 2025

• Merge pull request #53 from qusers/improve/readme

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  David-Araripe

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  590bd5b

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• Bump up version

  David-Araripe

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  bcdc146

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• duplicated header

  David-Araripe

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• correct test commands

  David-Araripe

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• update readme and move authors list to pyproject.toml

  David-Araripe

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Commits on Nov 18, 2025

• add QligFEPv2 preprint citation to the #benchmarking section

  David-Araripe

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  9b2e1c1

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• add benchmarking section to the readme

  David-Araripe

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• Update readme; reorder project scripts and add note about Q-GPU

  David-Araripe

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• Update project.scripts order with a logical sequence of the commands we use to submit FEP calculations

  David-Araripe

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Commits on Nov 17, 2025

• Merge pull request #52 from qusers/jesperswillem-patch-1

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  jesperswillem

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• Delete benchmark-data-shevsea directory

  jesperswillem

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Commits on Nov 13, 2025

• compile qprep during package installation and update install instructions

  David-Araripe

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Commits on Nov 11, 2025

• update tutorial files;

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  David-Araripe

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Commits on Oct 20, 2025

• Update README.md

  David-Araripe

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Commits on Sep 19, 2025

• Update README.md

  jesperswillem

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• Update README.md

  jesperswillem

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• Update README.md

  jesperswillem

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Commits on Sep 17, 2025

• Merge pull request #41 from qusers/lipid21-params

  jesperswillem

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Commits on Sep 16, 2025

• update tutorial

  David-Araripe

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• add nagl to macos environment

  David-Araripe

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Commits on Sep 15, 2025

• update readme with instructions and other clarity improvements

  David-Araripe

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Commits on Sep 10, 2025

• change y axis to calc for consistency with the manuscript

  David-Araripe

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Commits on Sep 1, 2025

• avoid populating results json with nan

  David-Araripe

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Commits on Aug 30, 2025

• add solution to convert popc molecules to Amber-like format within prepareation time

  David-Araripe

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• max residue code length needs to be 3

  David-Araripe

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• change typo

  David-Araripe

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Commits on Aug 27, 2025

• Merge branch 'lipid21-params' of github.com:qusers/Q into lipid21-params

  David-Araripe

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