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DFTB workflows #21

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mattwthompson opened this issue Jan 22, 2020 · 0 comments
Open

DFTB workflows #21

mattwthompson opened this issue Jan 22, 2020 · 0 comments

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@mattwthompson
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Lots of things to choose from

  • Geometry optimization
  • Partial charge assignment
  • DFTB trajectories

Or any of the above pieced into a workflow with other components (get partial charges from DFTB, combine them with bonded & nonbonded terms from OPLS-AA, go to town)
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