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Add Smarts Strings for Chlorobenzene and Benzonitrile #308

Merged
merged 16 commits into from
Feb 13, 2020
Merged

Add Smarts Strings for Chlorobenzene and Benzonitrile #308

merged 16 commits into from
Feb 13, 2020

Commits on Jan 16, 2020

  1. Add Smarts String for Chlorobenzene and Benzonitrile

    Arjun Bansal committed Jan 16, 2020
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Commits on Jan 23, 2020

  1. Change class types of Chlorobenze and benzonitrile types

    Arjun Bansal committed Jan 23, 2020
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Commits on Jan 28, 2020

  1. Add recent changes to Benzonitrile Smarts Strings

    Arjun Bansal committed Jan 28, 2020
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  2. Fix atomtypes so tests pass

    @rmatsum836
    rmatsum836 committed Jan 28, 2020
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Commits on Jan 30, 2020

  1. Added missing dihedral coefficient to allow for benzonitrile atom-typ… 

    …ing on line 2675
    Arjun Bansal committed Jan 30, 2020
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  2. Merge branch 'benzo' of https://github.com/Argon1999/foyer into benzo

    Arjun Bansal committed Jan 30, 2020
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  3. Add gro and top files for benzonitrile

    @rmatsum836
    rmatsum836 committed Jan 30, 2020
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  4. Merge branch 'benzo' of https://github.com/Argon1999/foyer into benzo

    @rmatsum836
    rmatsum836 committed Jan 30, 2020
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Commits on Feb 6, 2020

  1. Update foyer/forcefields/xml/oplsaa.xml 

    Co-Authored-By: Justin Gilmer <justin.b.gilmer@gmail.com>
    @Argon1999 @justinGilmer
    Argon1999 and justinGilmer authored Feb 6, 2020
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  2. Improved descripitions of Benzonitrile and Chlorobenzene smarts strings

    Arjun Bansal committed Feb 6, 2020
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Commits on Feb 11, 2020

  1. Add top, gro and mol2 files for chlorobenzene

    Arjun Bansal committed Feb 11, 2020
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  2. Fix merge conflict in opls

    Arjun Bansal committed Feb 11, 2020
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  3. Change the descriptions to be clearer

    Arjun Bansal committed Feb 11, 2020
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  4. Add molecules to tested list

    @mattwthompson
    mattwthompson committed Feb 11, 2020
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  5. Replace chlorobenzene gro and top fles

    @rmatsum836
    rmatsum836 committed Feb 11, 2020
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Commits on Feb 12, 2020

  1. Remove mol2 file and add new gro and top file

    @rmatsum836
    rmatsum836 committed Feb 12, 2020
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