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Add forcefield.py with library of FF options; include option to use united atom system #5

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Add forcefield.py with library of FF options; include option to use united atom system #5

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Commits on Jan 27, 2023

  1. fix FF classes

    @chrisjonesBSU
    chrisjonesBSU committed Jan 27, 2023
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Commits on Feb 7, 2023

  1. add class for GAFF forcefield

    @chrisjonesBSU
    chrisjonesBSU committed Feb 7, 2023
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Commits on Feb 8, 2023

  1. clean up examples notebook

    @chrisjonesBSU
    chrisjonesBSU committed Feb 8, 2023
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  2. Merge branch 'main' into ff-library

    @chrisjonesBSU
    chrisjonesBSU committed Feb 8, 2023
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  3. add FF_DIR path variable

    @chrisjonesBSU
    chrisjonesBSU committed Feb 8, 2023
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  4. add united_atom parameter

    @chrisjonesBSU
    chrisjonesBSU committed Feb 8, 2023
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Commits on Feb 9, 2023

  1. update examples notebook

    @chrisjonesBSU
    chrisjonesBSU committed Feb 9, 2023
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Commits on Feb 16, 2023

  1. add snapshot and FF properties

    @chrisjonesBSU
    chrisjonesBSU committed Feb 16, 2023
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