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  1. QUBEKit for psi4

    Python 2

  2. Implementing the QUBE FF into OpenMM

    Python

  3. Python

  4. Forked from leeping/geomeTRIC

    Geometry optimization code that includes the TRIC coordinate system

    Python

349 contributions in the last year

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Contribution activity

October 2020

Created a pull request in openforcefield/qca-dataset-submission that received 24 comments

xtb Compute for the fragmented ligand set.

Created a new folder in the submissions directory containing the dataset Added README.md describing the dataset see here for examples All files…

+106 −1 24 comments

Created an issue in openforcefield/qcsubmit that received 4 comments

Constraint Validation

In the recent protein fragment optimization dataset, we used extra constraints which were indexed incorrectly. This may have been caught ahead of r…

4 comments

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