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Add PTMA AA FF to polyply library [10.1021/acs.macromol.3c00141] #276

Merged
merged 11 commits into from
Sep 1, 2023
Merged

Add PTMA AA FF to polyply library [10.1021/acs.macromol.3c00141] #276

merged 11 commits into from
Sep 1, 2023

Commits on Oct 5, 2022

  1. Add PTMA AA FF to polyply library [arXiv:2209.02072]

    @ricalessandri
    ricalessandri committed Oct 5, 2022
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Commits on Aug 21, 2023

  1. Merge branch 'marrink-lab:master' into PTMA-AA-ff

    @ricalessandri
    ricalessandri authored Aug 21, 2023
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  2. Use standard OPLS atomtype labels for PTMA

    @ricalessandri
    ricalessandri committed Aug 21, 2023
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  3. Update citation for PTMA.oplsaa.LigParGen.ff

    @ricalessandri
    ricalessandri committed Aug 21, 2023
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  4. Somehow, PTMA citation was not working; fixed

    @ricalessandri
    ricalessandri committed Aug 21, 2023
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  5. Add test for PTMA AA (opls)

    @ricalessandri
    ricalessandri committed Aug 21, 2023
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  6. Add PTMA AA opls to LIBRARY.md

    @ricalessandri
    ricalessandri committed Aug 21, 2023
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  7. Re-trigger the test

    @ricalessandri
    ricalessandri committed Aug 21, 2023
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  8. trigger GitHub actions

    @ricalessandri
    ricalessandri committed Aug 21, 2023
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Commits on Aug 23, 2023

  1. Add warning if PTMA is not patched with CH3 groups

    @ricalessandri
    ricalessandri committed Aug 23, 2023
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Commits on Sep 1, 2023

  1. Add [non-edges] to [warning] of links_PTMA.ff

    @ricalessandri
    ricalessandri committed Sep 1, 2023
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