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Bond/react: angle constraints #1697

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merged 2 commits into from Oct 4, 2019

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jrgissing
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Summary

adds an angle constraint option for reacting molecules

also, previously, reaction templates had to contain more than two atoms. this limitation has been removed

Related Issues
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Author(s)

JG

Licensing

By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).

Backward Compatibility

yes

Implementation Notes

Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected

Post Submission Checklist

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  • The feature or features in this pull request is complete
  • Licensing information is complete
  • Corresponding author information is complete
  • The source code follows the LAMMPS formatting guidelines
  • Suitable new documentation files and/or updates to the existing docs are included
  • The added/updated documentation is integrated and tested with the documentation build system
  • The feature has been verified to work with the conventional build system
  • The feature has been verified to work with the CMake based build system
  • A package specific README file has been included or updated
  • One or more example input decks are included

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also, previously, reaction templates had to contain more than two atoms
@akohlmey akohlmey merged commit ed87fae into lammps:master Oct 4, 2019
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3 participants